vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 17 2017 21:11:26) complex executed on LinuxIFC date 2018.01.07 18:43:58 running on 192 total cores distrk: each k-point on 192 cores, 1 groups distr: one band on NCORES_PER_BAND= 64 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Ti_pv 07Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Ti_pv 07Sep2000 VRHFIN =Ti: d3 s1 LEXCH = PE EATOM = 1042.5995 eV, 76.6289 Ry TITEL = PAW_PBE Ti_pv 07Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 47.880; ZVAL = 10.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) ENMAX = 222.335; ENMIN = 166.751 eV RCLOC = 1.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 482.848 DEXC = 0.000 RMAX = 2.564 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.538 radius for radial grids RDEPT = 1.952 core radius for aug-charge Atomic configuration 8 entries n l j E occ. 1 0 0.50 -4865.3608 2.0000 2 0 0.50 -533.1368 2.0000 2 1 1.50 -440.5031 6.0000 3 0 0.50 -59.3186 2.0000 3 1 1.50 -35.7012 6.0000 3 2 2.50 -1.9157 3.0000 4 0 0.50 -3.7291 1.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 1 -35.7012140 23 2.300 1 -1.3605826 23 2.300 2 -1.9156996 23 2.500 2 -0.4063033 23 2.500 0 -3.7290856 23 2.500 0 20.4087390 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 12.55, 25.10] = [ 44.09,176.36] Ry Optimized for a Real-space Cutoff 1.47 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 1 11 12.548 4.216 0.20E-04 0.15E-05 0.77E-07 1 11 12.548 5.422 0.41E-04 0.15E-04 0.27E-06 2 10 12.548 72.084 0.15E-03 0.14E-03 0.23E-06 2 10 12.548 65.965 0.15E-03 0.13E-03 0.23E-06 0 11 12.548 41.531 0.61E-04 0.16E-04 0.83E-06 0 11 12.548 16.290 0.46E-04 0.12E-04 0.62E-06 PAW_PBE Ti_pv 07Sep2000 : energy of atom 1 EATOM=-1042.5995 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) POSCAR: Converted from screw12x4min3y positions in direct lattice velocities in cartesian coordinates exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.092 1.000- 93 2.83 49 2.84 156 2.88 152 2.88 141 2.91 49 2.92 108 2.93 108 2.93 93 2.94 141 2.95 2 0.959 0.048 0.250- 94 2.84 145 2.88 50 2.88 189 2.88 50 2.88 142 2.89 97 2.90 94 2.91 97 2.97 142 2.98 3 0.917 0.001 0.500- 95 2.86 51 2.88 51 2.88 190 2.89 98 2.89 146 2.89 143 2.90 95 2.91 143 2.97 98 2.98 4 0.875 0.951 0.750- 96 2.84 52 2.84 147 2.87 191 2.88 99 2.91 52 2.91 96 2.91 144 2.92 144 2.95 99 2.96 5 0.084 0.141 1.000- 49 2.85 53 2.87 160 2.87 156 2.88 53 2.89 49 2.91 97 2.92 112 2.94 112 2.94 97 2.95 6 0.042 0.061 0.250- 54 2.86 50 2.87 149 2.87 145 2.89 98 2.89 50 2.89 54 2.91 101 2.91 101 2.97 98 2.98 7 1.000 0.028 0.501- 51 2.83 150 2.85 55 2.88 99 2.89 146 2.89 102 2.89 55 2.91 51 2.92 99 2.97 102 3.02 8 0.958 0.017 0.750- 52 2.82 56 2.83 151 2.86 147 2.88 103 2.90 100 2.91 100 2.94 52 2.95 103 2.96 56 2.96 9 0.167 0.151 1.000- 57 2.86 164 2.87 53 2.87 53 2.88 160 2.88 57 2.89 101 2.92 116 2.94 116 2.94 101 2.96 10 0.125 0.041 0.250- 58 2.81 102 2.84 54 2.87 153 2.88 149 2.88 54 2.89 105 2.90 105 2.98 58 2.99 102 3.04 11 0.084 0.096 0.499- 106 2.79 55 2.80 59 2.83 150 2.86 103 2.93 55 2.97 59 3.01 103 3.01 106 3.05 154 3.14 12 0.042 0.123 0.749- 60 2.81 56 2.81 151 2.82 155 2.83 104 2.93 104 2.95 107 2.96 60 2.99 107 2.99 56 2.99 13 0.250 0.123 1.000- 61 2.83 57 2.85 168 2.88 164 2.88 57 2.90 105 2.91 120 2.93 61 2.93 120 2.94 105 2.95 14 0.210 0.950 0.246- 62 2.77 106 2.79 58 2.82 157 2.83 153 2.84 109 2.88 58 2.91 109 2.93 62 3.02 15 0.166 0.223 0.498- 110 2.70 63 2.77 59 2.78 107 2.90 107 2.95 59 2.98 154 3.01 154 3.01 158 3.13 16 0.125 0.220 0.750- 64 2.82 60 2.83 155 2.84 159 2.88 108 2.92 111 2.92 60 2.93 108 2.94 64 2.94 111 2.95 17 0.334 0.052 0.999- 65 2.82 61 2.83 172 2.87 168 2.88 109 2.91 124 2.93 109 2.93 124 2.93 61 2.94 65 2.96 18 0.293 0.796 0.246- 157 2.82 110 2.83 62 2.85 66 2.85 161 2.86 113 2.87 110 2.87 113 2.92 66 2.99 62 3.05 19 0.252 0.477 0.496- 63 2.77 114 2.81 162 2.85 111 2.85 158 2.86 63 2.87 67 2.89 67 2.91 114 2.99 20 0.209 0.276 0.749- 64 2.86 68 2.86 163 2.87 159 2.88 64 2.90 68 2.90 115 2.90 112 2.92 112 2.95 115 2.97 21 0.417 0.948 0.999- 65 2.82 69 2.82 172 2.86 176 2.87 113 2.91 128 2.92 113 2.94 128 2.94 69 2.96 65 2.98 22 0.376 0.700 0.249- 66 2.80 70 2.86 165 2.87 161 2.87 114 2.88 117 2.89 70 2.91 66 2.94 117 2.97 114 2.99 23 0.333 0.463 0.500- 67 2.84 71 2.88 115 2.88 118 2.88 166 2.89 162 2.89 71 2.90 67 2.90 115 2.99 118 2.99 24 0.292 0.284 0.750- 68 2.87 72 2.87 167 2.87 163 2.88 68 2.88 72 2.89 119 2.91 116 2.92 116 2.95 119 2.96 25 0.500 0.863 1.000- 69 2.83 73 2.84 176 2.88 180 2.88 117 2.91 73 2.92 132 2.92 132 2.94 69 2.94 117 2.95 26 0.459 0.656 0.250- 70 2.84 169 2.87 74 2.88 165 2.88 74 2.89 118 2.89 121 2.91 70 2.91 121 2.97 118 2.98 27 0.417 0.455 0.500- 71 2.86 75 2.88 75 2.88 166 2.88 122 2.89 170 2.89 119 2.90 71 2.90 119 2.97 122 2.98 28 0.375 0.254 0.750- 72 2.84 76 2.84 171 2.87 167 2.88 123 2.91 72 2.91 76 2.91 120 2.92 120 2.95 123 2.96 29 0.584 0.814 1.000- 73 2.85 77 2.87 184 2.87 180 2.88 77 2.89 73 2.91 121 2.92 136 2.94 136 2.94 121 2.95 30 0.542 0.644 0.250- 78 2.86 74 2.87 173 2.87 169 2.88 122 2.89 74 2.89 78 2.91 125 2.91 125 2.97 122 2.98 31 0.500 0.427 0.501- 75 2.84 174 2.85 79 2.88 123 2.89 170 2.89 126 2.89 79 2.91 75 2.92 123 2.97 126 3.02 32 0.458 0.188 0.750- 76 2.82 80 2.83 175 2.86 171 2.88 127 2.90 124 2.91 124 2.94 76 2.95 127 2.96 80 2.96 33 0.667 0.804 1.000- 81 2.86 188 2.87 77 2.87 77 2.88 184 2.88 81 2.89 125 2.92 140 2.94 140 2.94 125 2.96 34 0.625 0.664 0.250- 82 2.81 126 2.84 78 2.87 177 2.88 173 2.88 78 2.89 129 2.90 129 2.98 82 2.98 126 3.03 35 0.584 0.360 0.499- 130 2.79 79 2.80 83 2.83 174 2.86 127 2.93 79 2.97 83 3.01 127 3.01 130 3.05 178 3.13 36 0.542 0.084 0.749- 84 2.81 80 2.81 175 2.82 179 2.83 128 2.93 128 2.95 131 2.96 84 2.99 131 2.99 80 2.99 37 0.750 0.832 1.000- 85 2.83 81 2.85 192 2.88 188 2.88 81 2.90 129 2.91 144 2.93 85 2.93 144 2.94 129 2.95 38 0.710 0.757 0.247- 86 2.77 130 2.80 82 2.82 181 2.83 177 2.84 133 2.88 82 2.91 133 2.93 86 3.02 39 0.666 0.234 0.498- 134 2.70 87 2.77 83 2.78 131 2.90 131 2.95 83 2.98 178 3.01 178 3.01 182 3.14 40 0.625 0.985 0.750- 88 2.82 84 2.83 179 2.84 183 2.88 132 2.92 135 2.92 84 2.93 132 2.94 88 2.94 135 2.95 41 0.834 0.903 0.999- 89 2.82 85 2.83 148 2.87 192 2.88 133 2.90 100 2.93 133 2.93 100 2.93 85 2.94 89 2.96 42 0.793 0.912 0.246- 181 2.82 134 2.83 86 2.85 90 2.86 185 2.86 137 2.87 134 2.87 137 2.92 90 2.99 86 3.05 43 0.752 0.982 0.496- 87 2.77 138 2.81 186 2.85 135 2.85 182 2.86 87 2.87 91 2.88 91 2.91 138 2.99 44 0.709 0.930 0.749- 88 2.86 92 2.86 187 2.87 183 2.89 88 2.90 92 2.90 139 2.90 136 2.92 136 2.95 139 2.96 45 0.917 0.008 0.999- 89 2.82 93 2.82 148 2.86 152 2.87 137 2.91 104 2.92 137 2.94 104 2.94 93 2.95 89 2.98 46 0.876 0.006 0.249- 90 2.80 94 2.86 189 2.87 185 2.88 138 2.88 141 2.89 94 2.91 90 2.94 141 2.97 138 2.99 47 0.833 0.992 0.500- 91 2.84 95 2.88 139 2.88 142 2.88 190 2.89 186 2.89 95 2.89 91 2.90 139 2.99 142 3.00 48 0.792 0.923 0.750- 92 2.87 96 2.87 191 2.88 92 2.88 187 2.89 96 2.89 143 2.91 140 2.92 140 2.95 143 2.96 49 0.021 0.599 0.042- 1 2.84 5 2.85 141 2.87 97 2.88 5 2.91 1 2.92 189 2.92 156 2.93 156 2.94 189 2.95 50 0.979 0.530 0.292- 6 2.87 2 2.88 98 2.88 2 2.88 142 2.89 6 2.89 190 2.90 145 2.91 145 2.96 190 2.97 51 0.937 0.480 0.542- 7 2.83 99 2.88 3 2.88 3 2.88 146 2.88 143 2.89 191 2.89 7 2.92 191 2.98 146 3.00 52 0.895 0.453 0.793- 8 2.82 4 2.84 144 2.87 100 2.88 147 2.89 192 2.91 4 2.91 192 2.95 8 2.95 147 2.97 53 0.104 0.628 0.042- 5 2.87 9 2.87 97 2.87 9 2.88 101 2.88 5 2.89 145 2.92 160 2.93 160 2.94 145 2.95 54 0.063 0.525 0.292- 6 2.86 102 2.87 10 2.87 146 2.88 10 2.89 98 2.89 149 2.90 6 2.91 149 2.96 146 2.99 55 0.020 0.515 0.543- 11 2.80 150 2.81 103 2.86 147 2.88 7 2.88 99 2.89 7 2.91 11 2.97 147 2.99 150 2.99 56 0.978 0.539 0.794- 12 2.81 8 2.83 104 2.86 100 2.87 151 2.87 148 2.91 151 2.92 148 2.94 8 2.96 12 2.99 57 0.187 0.619 0.042- 13 2.85 9 2.86 101 2.87 105 2.88 9 2.89 13 2.90 149 2.92 164 2.94 164 2.94 149 2.95 58 0.147 0.459 0.292- 10 2.81 14 2.82 106 2.82 150 2.85 14 2.91 153 2.92 102 2.93 153 2.95 10 2.99 59 0.099 0.630 0.551- 154 2.70 15 2.78 103 2.79 107 2.81 151 2.83 11 2.83 151 2.87 15 2.98 11 3.01 60 0.062 0.662 0.793- 12 2.81 16 2.83 104 2.86 108 2.86 155 2.88 152 2.90 152 2.93 155 2.93 16 2.93 12 2.99 61 0.271 0.568 0.042- 17 2.83 13 2.83 109 2.86 105 2.88 153 2.92 168 2.92 13 2.93 168 2.94 17 2.94 153 2.94 62 0.227 0.341 0.295- 14 2.77 110 2.81 18 2.85 154 2.90 154 2.95 157 2.96 157 2.99 106 3.00 14 3.02 18 3.05 63 0.190 0.987 0.541- 15 2.77 19 2.77 158 2.79 155 2.79 111 2.82 19 2.87 107 3.00 158 3.05 64 0.146 0.741 0.792- 16 2.82 20 2.86 112 2.87 108 2.88 159 2.90 20 2.90 156 2.91 16 2.94 156 2.95 159 2.98 65 0.354 0.481 0.043- 17 2.82 21 2.82 109 2.86 113 2.86 172 2.92 157 2.93 172 2.94 157 2.95 17 2.96 21 2.98 66 0.313 0.226 0.291- 110 2.79 22 2.80 18 2.85 114 2.86 161 2.90 158 2.93 22 2.94 161 2.96 18 2.99 158 3.01 67 0.271 0.962 0.542- 159 2.84 23 2.84 115 2.87 19 2.89 162 2.89 23 2.90 19 2.91 111 2.93 162 3.02 159 3.04 68 0.229 0.768 0.792- 20 2.86 24 2.87 112 2.87 116 2.88 24 2.88 20 2.90 163 2.91 160 2.92 160 2.96 163 2.97 69 0.438 0.381 0.042- 21 2.82 25 2.83 113 2.87 117 2.88 161 2.91 176 2.93 176 2.93 25 2.94 161 2.94 21 2.96 70 0.396 0.161 0.291- 26 2.84 22 2.86 118 2.87 162 2.89 114 2.89 165 2.91 26 2.91 22 2.91 165 2.96 162 2.97 71 0.354 0.948 0.542- 27 2.86 23 2.88 119 2.88 166 2.89 163 2.89 115 2.89 23 2.90 27 2.90 166 2.98 163 2.98 72 0.312 0.757 0.792- 28 2.84 24 2.87 116 2.87 120 2.88 24 2.89 167 2.91 28 2.91 164 2.92 164 2.95 167 2.97 73 0.521 0.315 0.042- 25 2.84 29 2.85 117 2.87 121 2.88 29 2.91 25 2.92 165 2.92 180 2.93 180 2.94 165 2.95 74 0.479 0.132 0.292- 30 2.87 26 2.88 122 2.88 118 2.88 26 2.89 30 2.89 166 2.90 169 2.91 169 2.96 166 2.97 75 0.437 0.933 0.542- 31 2.84 123 2.87 27 2.88 27 2.88 170 2.88 119 2.88 167 2.89 31 2.92 167 2.98 170 3.00 76 0.395 0.710 0.793- 32 2.82 28 2.84 120 2.87 124 2.88 171 2.89 168 2.91 28 2.91 32 2.95 168 2.95 171 2.97 77 0.604 0.285 0.042- 29 2.87 33 2.87 121 2.87 33 2.88 125 2.88 29 2.89 169 2.92 184 2.94 184 2.94 169 2.95 78 0.563 0.137 0.292- 30 2.86 126 2.87 34 2.87 170 2.88 34 2.89 122 2.89 173 2.90 30 2.91 173 2.97 170 2.99 79 0.520 0.897 0.543- 35 2.80 174 2.81 127 2.86 171 2.88 31 2.88 123 2.89 31 2.91 35 2.97 171 2.99 174 3.00 80 0.478 0.622 0.794- 36 2.81 32 2.83 128 2.86 124 2.87 175 2.87 172 2.91 175 2.92 172 2.94 32 2.96 36 2.99 81 0.687 0.294 0.042- 37 2.85 33 2.86 125 2.87 129 2.88 33 2.89 37 2.90 173 2.92 188 2.94 188 2.94 173 2.95 82 0.647 0.203 0.292- 34 2.81 38 2.82 130 2.82 174 2.85 38 2.91 177 2.92 126 2.93 177 2.95 34 2.98 83 0.599 0.775 0.551- 178 2.70 39 2.78 127 2.79 131 2.81 175 2.83 35 2.83 175 2.87 39 2.98 35 3.01 84 0.562 0.499 0.793- 36 2.81 40 2.83 128 2.86 132 2.86 179 2.88 176 2.90 179 2.93 176 2.93 40 2.93 36 2.99 85 0.771 0.345 0.042- 41 2.83 37 2.83 133 2.86 129 2.88 177 2.92 192 2.93 37 2.93 192 2.94 41 2.94 177 2.94 86 0.727 0.319 0.295- 38 2.77 134 2.81 42 2.85 178 2.90 178 2.95 181 2.96 181 2.99 130 3.00 38 3.02 42 3.05 87 0.690 0.426 0.541- 39 2.77 43 2.77 182 2.79 179 2.79 135 2.82 43 2.87 131 3.00 182 3.05 88 0.646 0.422 0.792- 40 2.82 44 2.86 136 2.88 132 2.88 183 2.90 44 2.90 180 2.91 40 2.94 180 2.95 183 2.98 89 0.854 0.431 0.043- 45 2.82 41 2.82 133 2.86 137 2.86 148 2.92 181 2.93 148 2.94 181 2.95 41 2.96 45 2.98 90 0.813 0.437 0.291- 134 2.79 46 2.80 42 2.86 138 2.86 185 2.90 182 2.93 46 2.94 185 2.96 42 2.99 182 3.01 91 0.771 0.450 0.542- 183 2.84 47 2.84 139 2.87 43 2.88 186 2.89 47 2.90 43 2.91 135 2.94 186 3.02 183 3.04 92 0.729 0.396 0.792- 44 2.86 48 2.87 136 2.87 140 2.88 48 2.88 44 2.90 187 2.91 184 2.92 184 2.96 187 2.97 93 0.938 0.531 0.042- 45 2.82 1 2.83 137 2.87 141 2.88 185 2.91 152 2.93 152 2.93 185 2.94 1 2.94 45 2.95 94 0.896 0.501 0.291- 2 2.84 46 2.86 142 2.88 186 2.89 138 2.89 189 2.91 46 2.91 2 2.91 189 2.96 186 2.97 95 0.854 0.465 0.542- 3 2.86 47 2.88 143 2.88 190 2.89 187 2.89 139 2.89 47 2.89 3 2.91 190 2.98 187 2.98 96 0.812 0.407 0.792- 4 2.84 48 2.87 140 2.87 144 2.88 48 2.89 191 2.90 4 2.91 188 2.92 188 2.95 191 2.97 97 0.021 0.589 0.125- 189 2.84 145 2.87 53 2.87 49 2.88 145 2.89 2 2.90 189 2.91 5 2.92 5 2.95 2 2.97 98 0.979 0.531 0.375- 190 2.86 146 2.88 50 2.88 3 2.89 6 2.89 54 2.89 146 2.89 190 2.91 3 2.98 6 2.98 99 0.937 0.495 0.625- 191 2.84 147 2.86 51 2.88 7 2.89 55 2.89 4 2.91 147 2.91 191 2.91 4 2.96 7 2.97 100 0.896 0.464 0.875- 148 2.82 192 2.83 56 2.87 52 2.88 8 2.91 41 2.93 41 2.93 8 2.94 192 2.94 148 2.95 101 0.104 0.600 0.125- 149 2.86 145 2.87 57 2.87 53 2.88 145 2.88 149 2.90 6 2.91 9 2.92 9 2.96 6 2.97 102 0.063 0.546 0.375- 10 2.84 146 2.84 54 2.87 150 2.88 7 2.89 146 2.90 150 2.91 58 2.93 7 3.02 10 3.04 103 0.020 0.559 0.626- 59 2.79 147 2.80 151 2.86 55 2.86 8 2.90 11 2.93 147 2.94 8 2.96 151 2.99 11 3.01 104 0.980 0.565 0.874- 148 2.82 152 2.82 60 2.86 56 2.86 45 2.92 12 2.93 45 2.94 12 2.95 152 2.96 148 2.98 105 0.188 0.574 0.125- 153 2.82 149 2.86 57 2.88 61 2.88 10 2.90 149 2.90 13 2.91 153 2.94 13 2.95 10 2.98 106 0.144 0.570 0.376- 154 2.77 150 2.77 11 2.79 14 2.79 58 2.82 150 2.87 62 3.00 11 3.05 107 0.107 0.677 0.622- 155 2.77 59 2.81 151 2.85 15 2.90 15 2.95 12 2.96 12 2.99 63 3.00 155 3.02 151 3.05 108 0.063 0.651 0.875- 152 2.83 156 2.83 60 2.86 64 2.88 16 2.92 1 2.93 156 2.93 1 2.93 152 2.94 16 2.94 109 0.272 0.497 0.123- 157 2.81 153 2.83 65 2.86 61 2.86 14 2.88 17 2.91 17 2.93 14 2.93 153 2.93 157 2.99 110 0.234 0.222 0.366- 15 2.70 154 2.78 66 2.79 62 2.81 18 2.83 158 2.83 18 2.87 154 2.98 158 3.01 111 0.187 0.793 0.625- 159 2.81 155 2.82 63 2.82 19 2.85 155 2.91 16 2.92 67 2.93 16 2.95 159 2.99 112 0.146 0.703 0.874- 156 2.85 160 2.86 68 2.87 64 2.87 160 2.90 156 2.90 20 2.92 5 2.94 5 2.94 20 2.95 113 0.355 0.375 0.123- 157 2.81 161 2.83 65 2.86 69 2.87 18 2.87 21 2.91 18 2.92 21 2.94 161 2.96 157 2.99 114 0.313 0.100 0.373- 158 2.80 19 2.81 66 2.86 22 2.88 162 2.88 70 2.89 162 2.91 158 2.97 22 2.99 19 2.99 115 0.271 0.860 0.625- 163 2.86 67 2.87 159 2.87 23 2.88 159 2.89 71 2.89 20 2.90 163 2.91 20 2.97 23 2.99 116 0.229 0.712 0.875- 164 2.87 160 2.87 72 2.87 160 2.88 68 2.88 164 2.89 24 2.92 9 2.94 9 2.94 24 2.95 117 0.438 0.287 0.124- 161 2.82 165 2.84 73 2.87 69 2.88 22 2.89 25 2.91 165 2.91 161 2.95 25 2.95 22 2.97 118 0.396 0.064 0.375- 162 2.84 70 2.87 166 2.88 166 2.88 23 2.88 74 2.88 26 2.89 162 2.92 26 2.98 23 2.99 119 0.354 0.865 0.625- 163 2.87 167 2.88 71 2.88 75 2.88 167 2.89 163 2.89 27 2.90 24 2.91 24 2.96 27 2.97 120 0.312 0.682 0.875- 168 2.84 164 2.85 76 2.87 72 2.88 164 2.91 168 2.92 28 2.92 13 2.93 13 2.94 28 2.95 121 0.521 0.241 0.125- 165 2.84 169 2.87 77 2.87 73 2.88 169 2.89 26 2.91 165 2.91 29 2.92 29 2.95 26 2.97 122 0.479 0.049 0.375- 166 2.86 170 2.88 74 2.88 27 2.89 30 2.89 78 2.89 170 2.89 166 2.90 27 2.98 30 2.98 123 0.437 0.836 0.625- 167 2.84 171 2.86 75 2.87 31 2.89 79 2.89 28 2.91 167 2.91 171 2.91 28 2.96 31 2.97 124 0.396 0.616 0.875- 172 2.82 168 2.83 80 2.87 76 2.88 32 2.91 17 2.93 17 2.93 168 2.94 32 2.94 172 2.95 125 0.604 0.229 0.125- 173 2.86 169 2.87 81 2.87 77 2.88 169 2.88 173 2.90 30 2.91 33 2.92 33 2.96 30 2.97 126 0.563 0.035 0.375- 34 2.84 170 2.84 78 2.87 174 2.89 31 2.89 170 2.90 174 2.91 82 2.93 31 3.02 34 3.03 127 0.520 0.771 0.626- 83 2.79 171 2.80 175 2.86 79 2.86 32 2.90 35 2.93 171 2.94 32 2.96 175 2.99 35 3.01 128 0.480 0.516 0.874- 176 2.82 172 2.82 84 2.86 80 2.86 21 2.92 36 2.93 21 2.94 36 2.95 176 2.96 172 2.98 129 0.688 0.255 0.125- 177 2.82 173 2.86 81 2.88 85 2.88 34 2.90 173 2.90 37 2.91 177 2.94 37 2.95 34 2.98 130 0.644 0.010 0.376- 178 2.77 174 2.77 35 2.79 38 2.80 82 2.82 174 2.87 86 3.00 35 3.05 131 0.607 0.656 0.622- 179 2.77 83 2.81 175 2.85 39 2.90 39 2.95 36 2.96 36 2.99 87 3.00 179 3.02 175 3.05 132 0.563 0.429 0.875- 176 2.83 180 2.83 84 2.86 88 2.88 40 2.92 25 2.92 180 2.93 25 2.94 176 2.94 40 2.94 133 0.772 0.333 0.123- 181 2.81 177 2.83 89 2.86 85 2.86 38 2.88 41 2.90 38 2.93 41 2.93 177 2.93 181 2.99 134 0.734 0.366 0.366- 39 2.70 178 2.78 90 2.79 86 2.81 42 2.83 182 2.83 42 2.87 178 2.98 182 3.01 135 0.687 0.538 0.625- 183 2.81 179 2.82 87 2.82 43 2.85 179 2.91 40 2.92 91 2.94 40 2.95 183 2.99 136 0.646 0.378 0.874- 180 2.85 184 2.86 92 2.87 88 2.88 184 2.89 180 2.90 44 2.92 29 2.94 29 2.94 44 2.95 137 0.855 0.457 0.123- 181 2.81 185 2.83 89 2.86 93 2.87 42 2.87 45 2.91 42 2.92 45 2.94 185 2.96 181 2.99 138 0.813 0.481 0.373- 182 2.80 43 2.81 90 2.86 46 2.88 186 2.88 94 2.89 186 2.91 182 2.97 46 2.99 43 2.99 139 0.771 0.471 0.625- 187 2.86 91 2.87 183 2.87 47 2.88 183 2.89 95 2.89 44 2.90 187 2.91 44 2.96 47 2.99 140 0.729 0.369 0.875- 188 2.87 184 2.87 96 2.87 184 2.88 92 2.88 188 2.89 48 2.92 33 2.94 33 2.94 48 2.95 141 0.938 0.543 0.124- 185 2.82 189 2.84 49 2.87 93 2.88 46 2.89 1 2.91 189 2.91 1 2.95 185 2.95 46 2.97 142 0.896 0.516 0.375- 186 2.83 94 2.88 190 2.88 190 2.88 47 2.88 50 2.89 2 2.89 186 2.92 2 2.98 47 3.00 143 0.854 0.466 0.625- 187 2.87 191 2.88 95 2.88 191 2.88 51 2.89 187 2.89 3 2.90 48 2.91 48 2.96 3 2.97 144 0.812 0.398 0.875- 192 2.84 188 2.85 52 2.87 96 2.88 188 2.91 192 2.92 4 2.92 37 2.93 37 2.94 4 2.95 145 0.042 0.074 0.167- 101 2.87 97 2.87 2 2.88 101 2.88 6 2.89 97 2.89 50 2.91 53 2.92 53 2.95 50 2.96 146 0.000 0.004 0.417- 102 2.84 98 2.88 54 2.88 51 2.88 3 2.89 7 2.89 98 2.89 102 2.90 54 2.99 51 3.00 147 0.958 0.990 0.668- 103 2.80 99 2.86 4 2.87 8 2.88 55 2.88 52 2.89 99 2.91 103 2.94 52 2.97 55 2.99 148 0.916 0.988 0.918- 104 2.82 100 2.82 45 2.86 41 2.87 56 2.91 89 2.92 56 2.94 89 2.94 100 2.95 104 2.98 149 0.125 0.067 0.167- 105 2.86 101 2.86 6 2.87 10 2.88 105 2.90 101 2.90 54 2.90 57 2.92 57 2.95 54 2.96 150 0.081 0.014 0.420- 106 2.77 55 2.81 7 2.85 58 2.85 11 2.86 106 2.87 102 2.88 102 2.91 55 2.99 151 0.040 0.084 0.671- 12 2.82 59 2.83 107 2.85 103 2.86 8 2.86 56 2.87 59 2.87 56 2.92 103 2.99 107 3.05 152 1.000 0.093 0.917- 104 2.82 108 2.83 45 2.87 1 2.88 60 2.90 93 2.93 60 2.93 93 2.93 108 2.94 104 2.96 153 0.209 0.011 0.166- 105 2.82 109 2.83 14 2.84 10 2.88 61 2.92 58 2.92 109 2.93 61 2.94 105 2.94 58 2.95 154 0.168 0.763 0.419- 59 2.70 106 2.77 110 2.78 62 2.90 62 2.95 110 2.98 15 3.01 15 3.01 11 3.14 155 0.123 0.239 0.670- 107 2.77 63 2.79 111 2.82 12 2.83 16 2.84 60 2.88 111 2.91 60 2.93 107 3.02 156 0.083 0.164 0.917- 108 2.83 112 2.85 1 2.88 5 2.88 112 2.90 64 2.91 49 2.93 108 2.93 49 2.94 64 2.95 157 0.291 0.914 0.168- 109 2.81 113 2.81 18 2.82 14 2.83 65 2.93 65 2.95 62 2.96 109 2.99 62 2.99 113 2.99 158 0.249 0.637 0.418- 63 2.79 114 2.80 110 2.83 19 2.86 66 2.93 114 2.97 110 3.01 66 3.01 63 3.05 15 3.13 159 0.208 0.333 0.667- 111 2.81 67 2.84 115 2.87 16 2.88 20 2.88 115 2.89 64 2.90 64 2.98 111 2.99 67 3.04 160 0.167 0.193 0.917- 112 2.86 5 2.87 116 2.87 116 2.88 9 2.88 112 2.90 68 2.92 53 2.93 53 2.94 68 2.96 161 0.375 0.809 0.166- 117 2.82 113 2.83 18 2.86 22 2.87 66 2.90 69 2.91 69 2.94 117 2.95 66 2.96 113 2.96 162 0.334 0.571 0.416- 118 2.84 19 2.85 114 2.88 70 2.89 23 2.89 67 2.89 114 2.91 118 2.92 70 2.97 67 3.02 163 0.291 0.354 0.667- 115 2.86 119 2.87 20 2.87 24 2.88 71 2.89 119 2.89 68 2.91 115 2.91 68 2.97 71 2.98 164 0.250 0.183 0.917- 120 2.85 116 2.87 9 2.87 13 2.88 116 2.89 120 2.91 72 2.92 57 2.94 57 2.94 72 2.95 165 0.459 0.743 0.166- 121 2.84 117 2.84 22 2.87 26 2.88 70 2.91 121 2.91 117 2.91 73 2.92 73 2.95 70 2.96 166 0.416 0.543 0.417- 122 2.86 118 2.88 118 2.88 27 2.88 71 2.89 23 2.89 74 2.90 122 2.90 74 2.97 71 2.98 167 0.375 0.341 0.667- 123 2.84 24 2.87 119 2.88 28 2.88 119 2.89 75 2.89 72 2.91 123 2.91 72 2.97 75 2.98 168 0.333 0.134 0.917- 124 2.83 120 2.84 17 2.88 13 2.88 76 2.91 120 2.92 61 2.92 61 2.94 124 2.94 76 2.95 169 0.542 0.713 0.167- 125 2.87 121 2.87 26 2.87 30 2.88 125 2.88 121 2.89 74 2.91 77 2.92 77 2.95 74 2.96 170 0.500 0.534 0.417- 126 2.84 122 2.88 78 2.88 75 2.88 27 2.89 31 2.89 122 2.89 126 2.90 78 2.99 75 3.00 171 0.458 0.297 0.668- 127 2.80 123 2.86 28 2.87 32 2.88 79 2.88 76 2.89 123 2.91 127 2.94 76 2.97 79 2.99 172 0.416 0.049 0.918- 128 2.82 124 2.82 21 2.86 17 2.87 80 2.91 65 2.92 80 2.94 65 2.94 124 2.95 128 2.98 173 0.625 0.720 0.167- 129 2.86 125 2.86 30 2.87 34 2.88 129 2.90 125 2.90 78 2.90 81 2.92 81 2.95 78 2.97 174 0.581 0.521 0.420- 130 2.77 79 2.81 31 2.85 82 2.85 35 2.86 130 2.87 126 2.89 126 2.91 79 3.00 175 0.540 0.201 0.671- 36 2.82 83 2.83 131 2.85 127 2.86 32 2.86 80 2.87 83 2.87 80 2.92 127 2.99 131 3.05 176 0.500 0.945 0.917- 128 2.82 132 2.83 21 2.87 25 2.88 84 2.90 69 2.93 84 2.93 69 2.93 132 2.94 128 2.96 177 0.709 0.776 0.166- 129 2.82 133 2.83 38 2.84 34 2.88 85 2.92 82 2.92 133 2.93 85 2.94 129 2.94 82 2.95 178 0.668 0.772 0.419- 83 2.70 130 2.77 134 2.78 86 2.90 86 2.95 134 2.98 39 3.01 39 3.01 35 3.13 179 0.623 0.046 0.670- 131 2.77 87 2.79 135 2.82 36 2.83 40 2.84 84 2.88 135 2.91 84 2.93 131 3.02 180 0.583 0.874 0.917- 132 2.83 136 2.85 25 2.88 29 2.88 136 2.90 88 2.91 73 2.93 132 2.93 73 2.94 88 2.95 181 0.791 0.873 0.168- 133 2.81 137 2.81 42 2.82 38 2.83 89 2.93 89 2.95 86 2.96 86 2.99 133 2.99 137 2.99 182 0.749 0.900 0.418- 87 2.79 138 2.80 134 2.83 43 2.86 90 2.93 138 2.97 90 3.01 134 3.01 87 3.05 39 3.14 183 0.708 0.956 0.667- 135 2.81 91 2.84 139 2.87 40 2.88 44 2.89 139 2.89 88 2.90 88 2.98 135 2.99 91 3.04 184 0.667 0.846 0.917- 136 2.86 29 2.87 140 2.87 140 2.88 33 2.88 136 2.89 92 2.92 77 2.94 77 2.94 92 2.96 185 0.875 0.979 0.166- 141 2.82 137 2.83 42 2.86 46 2.88 90 2.90 93 2.91 93 2.94 141 2.95 90 2.96 137 2.96 186 0.834 0.968 0.416- 142 2.83 43 2.85 138 2.88 94 2.89 47 2.89 91 2.89 138 2.91 142 2.92 94 2.97 91 3.02 187 0.792 0.936 0.667- 139 2.86 143 2.87 44 2.87 48 2.89 95 2.89 143 2.89 92 2.91 139 2.91 92 2.97 95 2.98 188 0.750 0.856 0.917- 144 2.85 140 2.87 33 2.87 37 2.88 140 2.89 144 2.91 96 2.92 81 2.94 81 2.94 96 2.95 189 0.959 0.045 0.166- 97 2.84 141 2.84 46 2.87 2 2.88 94 2.91 141 2.91 97 2.91 49 2.92 49 2.95 94 2.96 190 0.917 0.995 0.417- 98 2.86 142 2.88 142 2.88 3 2.89 95 2.89 47 2.89 50 2.90 98 2.91 50 2.97 95 2.98 191 0.875 0.948 0.667- 99 2.84 48 2.88 143 2.88 4 2.88 143 2.88 51 2.89 96 2.90 99 2.91 96 2.97 51 2.98 192 0.833 0.904 0.917- 100 2.83 144 2.84 41 2.88 37 2.88 52 2.91 144 2.92 85 2.93 85 2.94 100 2.94 52 2.95 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.066667 0.000000 2.000000 0.000000 0.133333 0.000000 2.000000 0.000000 0.200000 0.000000 2.000000 0.000000 0.266667 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.000000 0.400000 0.000000 2.000000 0.000000 0.466667 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.022866 -0.001635 2.000000 0.000000 0.045732 -0.003270 2.000000 0.000000 0.068598 -0.004905 2.000000 0.000000 0.091465 -0.006539 2.000000 0.000000 0.114331 -0.008174 2.000000 0.000000 0.137197 -0.009809 2.000000 0.000000 0.160063 -0.011444 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 1152 number of dos NEDOS = 301 number of ions NIONS = 192 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = ****** max r-space proj IRMAX = 12122 max aug-charges IRDMAX= 281557 dimension x,y,z NGX = 448 NGY = 24 NGZ = 280 dimension x,y,z NGXF= 896 NGYF= 48 NGZF= 560 support grid NGXF= 1792 NGYF= 96 NGZF= 1120 ions per type = 192 NGX,Y,Z is equivalent to a cutoff of 13.32, 13.69, 13.44 a.u. NGXF,Y,Z is equivalent to a cutoff of 26.65, 27.37, 26.89 a.u. SYSTEM = run.cfg POSCAR = Converted from screw12x4min3y Startparameter for this run: NWRITE = 2 write-flag & timer PREC = a normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = T aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 111.65 5.82 69.16*2*pi/ulx,y,z ENINI = 600.0 initial cutoff ENAUG = 482.8 eV augmentation charge cutoff NELM = 150; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-05 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = -0.00025 Ionic relaxation EDIFFG = -.2E-02 stopping-criterion for IOM NSW = 500 number of steps for IOM NBLOCK = 1; KBLOCK = 500 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.714E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 47.88 Ionic Valenz ZVAL = 10.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 1920.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX = 0.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 2; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.01 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.22E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 17.31 116.80 Fermi-wavevector in a.u.,A,eV,Ry = 1.363531 2.576700 25.296177 1.859217 Thomas-Fermi vector in A = 2.489926 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 192 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 2 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 3323.00 direct lattice vectors reciprocal lattice vectors 55.900900000 0.000000000 0.000000000 0.017888800 0.000000000 -0.024522983 0.000000000 2.915520000 0.000000000 0.000000000 0.342991988 -0.024522859 27.950400000 1.457750000 20.389000000 0.000000000 0.000000000 0.049046054 length of vectors 55.900900000 2.915520000 34.627463324 0.030354338 0.343867524 0.049046054 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.067 0.00000000 0.02286613 -0.00163486 0.133 0.00000000 0.04573227 -0.00326971 0.133 0.00000000 0.06859840 -0.00490457 0.133 0.00000000 0.09146453 -0.00653943 0.133 0.00000000 0.11433066 -0.00817429 0.133 0.00000000 0.13719680 -0.00980914 0.133 0.00000000 0.16006293 -0.01144400 0.133 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.067 0.00000000 0.06666667 0.00000000 0.133 0.00000000 0.13333333 0.00000000 0.133 0.00000000 0.20000000 0.00000000 0.133 0.00000000 0.26666667 0.00000000 0.133 0.00000000 0.33333333 0.00000000 0.133 0.00000000 0.40000000 0.00000000 0.133 0.00000000 0.46666667 0.00000000 0.133 position of ions in fractional coordinates (direct lattice) 0.00035174 0.09215551 0.99963025 0.95865131 0.04848457 0.24966370 0.91681920 0.00104604 0.49979728 0.87473988 0.95134797 0.75020265 0.08367494 0.14071081 0.99962145 0.04183519 0.06060422 0.25010830 0.99967730 0.02819414 0.50080353 0.95797926 0.01684453 0.75041208 0.16675553 0.15099184 0.99984907 0.12548416 0.04064742 0.24979383 0.08393431 0.09591252 0.49914076 0.04235344 0.12294247 0.74891336 0.24994745 0.12263676 0.99986060 0.21009595 0.95029786 0.24647912 0.16559588 0.22332657 0.49774642 0.12479475 0.21976816 0.75034778 0.33354113 0.05219443 0.99938945 0.29343946 0.79646919 0.24588561 0.25187062 0.47656295 0.49626503 0.20851784 0.27647163 0.74940035 0.41728656 0.94815173 0.99882123 0.37572043 0.70013092 0.24867671 0.33324551 0.46292835 0.49968079 0.29169189 0.28375241 0.74968745 0.50037515 0.86294951 0.99955126 0.45866281 0.65641301 0.24958297 0.41682775 0.45474426 0.49973634 0.37474264 0.25407071 0.75018341 0.58368434 0.81438308 0.99956687 0.54183655 0.64373249 0.25003601 0.49969096 0.42678297 0.50075169 0.45798369 0.18839766 0.75038184 0.66675912 0.80393972 0.99981231 0.62546867 0.66370358 0.24975108 0.58395630 0.36048455 0.49909960 0.54235437 0.08351233 0.74888989 0.74995130 0.83206672 0.99983239 0.71005597 0.75675224 0.24651372 0.66558777 0.23389568 0.49774905 0.62482614 0.98522924 0.75026636 0.83353169 0.90306197 0.99940435 0.79344197 0.91216068 0.24590280 0.75190278 0.98160490 0.49624846 0.70852196 0.92975030 0.74938274 0.91727023 0.00807692 0.99887115 0.87570694 0.00567683 0.24873501 0.83324359 0.99249110 0.49972973 0.79168894 0.92252243 0.74969184 0.02104292 0.59861388 0.04162489 0.97916138 0.53014658 0.29198690 0.93739886 0.48005614 0.54200566 0.89518304 0.45297269 0.79253113 0.10410137 0.62798985 0.04200369 0.06261781 0.52524663 0.29213437 0.02036257 0.51458771 0.54332150 0.97825633 0.53909869 0.79354040 0.18720475 0.61900305 0.04220544 0.14664527 0.45907598 0.29151964 0.09933652 0.62956536 0.55058082 0.06171058 0.66241426 0.79345668 0.27068509 0.56796769 0.04173644 0.22674786 0.34069929 0.29490134 0.18959173 0.98683234 0.54094701 0.14566433 0.74135340 0.79200322 0.35361335 0.48110513 0.04262277 0.31331436 0.22611773 0.29064709 0.27055542 0.96230953 0.54205719 0.22905862 0.76830163 0.79170020 0.43754616 0.38128157 0.04174478 0.39616558 0.16136316 0.29137657 0.35407246 0.94839863 0.54168684 0.31215080 0.75663412 0.79206422 0.52105676 0.31456379 0.04156678 0.47913524 0.13219366 0.29198032 0.43736097 0.93329588 0.54205490 0.39517126 0.70963483 0.79255242 0.60410970 0.28491689 0.04194732 0.56257043 0.13667827 0.29214699 0.52035941 0.89721302 0.54332243 0.47826336 0.62226423 0.79352159 0.68719974 0.29357764 0.04218542 0.64659561 0.20283513 0.29150927 0.59932071 0.77518760 0.55058814 0.56173599 0.49939447 0.79339926 0.77067703 0.34490124 0.04172213 0.72677085 0.31852720 0.29487263 0.68964604 0.42640789 0.54085815 0.64569481 0.42215119 0.79192202 0.85360256 0.43061152 0.04263276 0.81330419 0.43706844 0.29067830 0.77060638 0.44988938 0.54197990 0.72907566 0.39591534 0.79165630 0.93752605 0.53144563 0.04179400 0.89619036 0.50134327 0.29136101 0.85410713 0.46513124 0.54164271 0.81216531 0.40705426 0.79202918 0.02116409 0.58912570 0.12466967 0.97923717 0.53086708 0.37503547 0.93714849 0.49465510 0.62531958 0.89580361 0.46442071 0.87489460 0.10426410 0.60046534 0.12501511 0.06274392 0.54599984 0.37467910 0.02002688 0.55877197 0.62600590 0.97971730 0.56515157 0.87406666 0.18765832 0.57428578 0.12472136 0.14370841 0.56957511 0.37580733 0.10656703 0.67728951 0.62179384 0.06264504 0.65108144 0.87497591 0.27161019 0.49742467 0.12324387 0.23402145 0.22206377 0.36604861 0.18669428 0.79284239 0.62519725 0.14612793 0.70302674 0.87449655 0.35508559 0.37499812 0.12310398 0.31297419 0.10001811 0.37331204 0.27074435 0.86029806 0.62451038 0.22921425 0.71201273 0.87471787 0.43817212 0.28749860 0.12407431 0.39595927 0.06405713 0.37460247 0.35418670 0.86518063 0.62467055 0.31227879 0.68241582 0.87507994 0.52117737 0.24056948 0.12459175 0.47924445 0.04911196 0.37496955 0.43715995 0.83582188 0.62527653 0.39580173 0.61586961 0.87488177 0.60426892 0.22889843 0.12496301 0.56275998 0.03502967 0.37460945 0.52001112 0.77101272 0.62601035 0.47973141 0.51613779 0.87400870 0.68765598 0.25513285 0.12469037 0.64373705 0.01029595 0.37576400 0.60659667 0.65622365 0.62173909 0.56266248 0.42896959 0.87490095 0.77159402 0.33335243 0.12326594 0.73400091 0.36599803 0.36608244 0.68667955 0.53763073 0.62515755 0.64613303 0.37772334 0.87446008 0.85507463 0.45663971 0.12314806 0.81298161 0.48125775 0.37334086 0.77073098 0.47090585 0.62452649 0.72922366 0.36865049 0.87468925 0.93815432 0.54292149 0.12415193 0.89594521 0.51591665 0.37467701 0.85417384 0.46601406 0.62470299 0.81229001 0.39754403 0.87506034 0.04164039 0.07383247 0.16700256 0.00010414 0.00353811 0.41693917 0.95763200 0.99018356 0.66794307 0.91605194 0.98766635 0.91782854 0.12482737 0.06667891 0.16727479 0.08145707 0.01421372 0.42039250 0.03989501 0.08350688 0.67077438 0.99978923 0.09279586 0.91729681 0.20852197 0.01146349 0.16638290 0.16775840 0.76297338 0.41890478 0.12323875 0.23894303 0.67022673 0.08337378 0.16427871 0.91685704 0.29098812 0.91357206 0.16775562 0.24935406 0.63676766 0.41758104 0.20783959 0.33291753 0.66694096 0.16656429 0.19304050 0.91686787 0.37535736 0.80877740 0.16625208 0.33363395 0.57051349 0.41589807 0.29148753 0.35365133 0.66661497 0.24964506 0.18266498 0.91709598 0.45858751 0.74299502 0.16646484 0.41648865 0.54274581 0.41692296 0.37466341 0.34090628 0.66706597 0.33297340 0.13411932 0.91707473 0.54163356 0.71344610 0.16696835 0.50007483 0.53442475 0.41697071 0.45761662 0.29701182 0.66795466 0.41605526 0.04914485 0.91781130 0.62480894 0.72040315 0.16726617 0.58148512 0.52082354 0.42034714 0.53990835 0.20075850 0.67074674 0.49980723 0.94479833 0.91723838 0.70851577 0.77626020 0.16636082 0.66775298 0.77243123 0.41890408 0.62323602 0.04648544 0.67018873 0.58339567 0.87411631 0.91678219 0.79097091 0.87283728 0.16777877 0.74940505 0.89987705 0.41752857 0.70786703 0.95556898 0.66685606 0.66657628 0.84560837 0.91682092 0.87535538 0.97898568 0.16627426 0.83367027 0.96775730 0.41586385 0.79151032 0.93552894 0.66656357 0.74965124 0.85568269 0.91707171 0.95859248 0.04468841 0.16649264 0.91652558 0.99494376 0.41688273 0.87468263 0.94756414 0.66702886 0.83297926 0.90380560 0.91705926 position of ions in cartesian coordinates (Angst): 27.95972791 1.72589222 20.38146109 60.56767168 0.50530501 5.09039326 65.22055265 0.73162925 10.19036682 69.86721083 3.86728193 15.29588175 32.61732372 1.86744335 20.38128166 9.32925188 0.54128820 5.09945805 69.88051974 0.81224692 10.21088314 74.52622061 1.14302378 15.30015191 37.26796591 1.89774972 20.38592268 13.99651488 0.48264533 5.09304643 18.64318750 1.00725731 10.17698087 23.30002362 1.45016967 15.26959450 41.91879107 1.81509672 20.38615776 18.63374254 3.12991734 5.02546275 23.16916998 1.37670293 10.14855170 27.94865929 1.73455795 15.29884092 46.57858446 1.60903388 20.37655158 23.27613092 2.68056159 5.01336176 27.95060065 2.11285916 10.11834766 32.60237447 1.89849692 15.27952365 51.24414729 4.22038697 20.36496603 27.95372372 2.40375416 5.07026941 32.59500169 2.07808654 10.18799155 37.25990326 1.92014271 15.28537736 55.90927899 3.97304242 20.37985068 32.61560780 2.27761483 5.08874710 37.26887737 2.05430663 10.18912433 41.91637705 1.83432809 15.29548952 60.56677346 3.83146877 20.38016889 37.27775718 2.24130493 5.09798418 41.92938445 1.97426506 10.20982619 46.57517309 1.64314629 15.29953543 65.21758899 3.80137873 20.38517321 41.94490425 2.29911571 5.09217481 46.59371633 1.77856234 10.17614171 51.24986918 1.33517610 15.26911593 69.86866794 3.88341283 20.38558258 46.58292466 2.56568168 5.02616824 51.11924017 1.40752119 10.14860536 55.89858829 3.96615633 15.29718077 74.52892300 4.08977693 20.37685526 51.22720179 3.01788752 5.01371219 55.90238530 3.58529491 10.11800987 60.55256262 3.80311828 15.27916472 79.19507942 1.47965282 20.36598382 55.90504920 0.37914439 5.07145820 60.54671259 3.62210868 10.18898947 65.21031142 3.78249589 15.28546699 2.33975071 1.80594943 0.84868992 62.89715322 1.97129686 5.95332090 67.55071498 2.18972204 11.05095345 72.19309982 2.47596320 16.15891729 6.99338036 1.89214785 0.85641322 11.66566456 1.95722594 5.95632772 16.32433915 2.29231769 11.07778208 76.86518101 2.72853654 16.17949528 11.64457282 1.86624076 0.86052673 16.34569291 1.76340794 5.94379390 20.94195470 2.63811958 11.22579226 25.62710841 3.08794351 16.17778824 16.29809044 1.71676244 0.85096418 20.91801945 1.42320801 6.01274332 25.71803374 3.66569494 11.02936860 30.27957377 3.31597335 16.14815366 20.95862797 1.46480497 0.86903567 25.63825717 1.08294155 5.92600357 30.27500678 3.59581657 11.05200412 34.93292055 3.39409973 16.14197539 25.62600776 1.17248750 0.85113438 30.29010410 0.89521173 5.94087683 34.93333302 3.55471916 11.04445300 39.58802242 3.36061354 16.14939738 30.28934974 0.97771100 0.84750505 34.94505796 0.81104757 5.95318669 39.59952322 3.51122333 11.05195731 44.24258618 3.22429783 16.15935132 34.94272027 0.89182961 0.85526388 39.61381875 0.82436550 5.95658504 44.27463874 3.40787078 11.07780099 48.91459819 2.97097990 16.17911177 39.59418313 0.91742728 0.86011845 44.29307738 1.01631751 5.94358241 48.89172577 3.06269481 11.22594158 53.57737434 2.61257233 16.17661759 44.24768998 1.06638691 0.85067246 48.86895284 1.35852300 6.01215810 53.66903616 2.03163670 11.02755686 58.22945787 2.38521457 16.14649797 48.90875398 1.31760440 0.86923933 53.58901094 1.69801807 5.92663979 58.22614540 2.10173269 11.05042815 62.88309579 2.30833606 16.14108023 53.57670914 1.61036557 0.85213795 58.24150452 1.88640783 5.94055958 62.88448738 2.14567909 11.04355312 67.53830434 2.34135538 16.14868293 4.66765849 1.89934497 2.54188984 65.22263037 2.09446155 7.64659812 69.86537651 2.35373644 12.74964089 74.52988192 2.62940547 17.83822606 9.32267903 1.93290947 2.54893299 13.97987263 2.13806192 7.63933221 18.61663561 2.54167095 12.76363425 79.19759156 2.92188138 17.82134516 13.97628090 1.85615424 2.54294374 18.53739482 2.20844076 7.66233575 23.33657944 2.88107110 12.67775464 27.95784081 3.17373710 17.83988388 18.62796963 1.62991033 2.51281920 23.31321470 1.18103872 7.46336501 27.91089154 3.22292915 12.74714681 32.61121116 3.32448585 17.83011007 23.29040974 1.27276935 2.50996710 27.92975958 0.83580044 7.61145927 32.59016772 3.41859621 12.73314208 37.26199738 3.35100733 17.83462262 27.96214276 1.01907725 2.52975116 32.60476829 0.73283661 7.63776979 37.25914697 3.43306492 12.73640792 41.91549973 3.26524477 17.84200492 32.61667321 0.88300874 2.54030110 37.27074489 0.68979876 7.64525423 41.91436390 3.34835227 12.74876324 46.57896844 3.07093906 17.83796434 37.27194255 0.84952276 2.54787082 41.92927321 0.64821662 7.63791212 46.56632922 3.16046959 12.76372503 51.24631018 2.77889623 17.82016337 41.92573418 0.92561233 2.54231197 46.48823486 0.57778802 7.66145229 51.28715624 2.81957332 12.67663827 55.90717035 2.52605627 17.83835541 46.57813236 1.15158659 2.51326919 51.26346192 1.60073124 7.46405479 55.85940817 2.47879657 12.74633723 60.56092651 2.37600413 17.82936647 51.24147904 1.51086130 2.51086580 55.88143005 1.94735423 7.61204671 60.54032072 2.28333891 12.73347052 65.21217345 2.34988614 17.83403910 55.91376677 1.76388095 2.53133378 60.55651589 2.05035072 7.63928954 65.20978524 2.26933410 12.73706934 69.86602933 2.43466679 17.84160528 6.99552344 0.45870801 3.40501514 11.65943832 0.61810850 8.50097273 72.20176670 3.86059399 13.61869125 76.86180262 4.21752557 18.71360619 11.65335989 0.43824854 3.41056576 16.30366175 0.65426755 8.57138264 20.97857928 1.22128734 13.67641880 81.52793040 1.60773760 18.70276468 16.30703435 0.27596669 3.39238085 21.08640170 2.83512259 8.54104957 25.62226234 1.67366621 13.66525285 30.28719030 1.81550621 18.69379819 20.95533426 2.90808336 3.42036934 25.61067336 2.46523760 8.51405985 30.25968673 1.94286091 13.59825920 34.93791731 1.89937759 18.69401900 25.62962632 2.60036065 3.38971360 30.27495573 2.26961890 8.47974572 34.92657053 2.00283549 13.59161257 39.58858332 1.86946007 18.69867002 30.28821365 2.40888098 3.39405170 34.93525414 2.19015572 8.50064228 39.58878241 1.96633450 13.60080814 44.24611835 1.72789326 18.69823663 34.94463548 2.32346449 3.40431768 39.60913135 2.16596511 8.50161589 44.25078110 1.83965480 13.61892756 48.91105640 1.48122219 18.71325451 39.60253860 2.34418205 3.41038991 44.25441248 2.13123250 8.57045791 48.92900247 1.56309648 13.67585523 53.57685366 4.09168268 18.70157343 44.25652067 2.50571464 3.39193086 49.03652928 2.86269614 8.54103536 53.57149740 1.11249685 13.66447792 58.23677187 3.88494283 18.69227211 48.90546957 2.78935404 3.42084134 53.56250735 3.23226181 8.51298996 58.20929805 3.75808990 13.59652828 62.88772508 3.80188381 18.69306169 53.58058591 3.09663864 3.39016595 58.22647910 3.42774130 8.47904805 62.87685764 3.69923639 13.59056471 67.53869987 3.83162129 18.69817511 58.23971840 0.37299458 3.39461839 62.88664415 3.50848924 8.49982201 67.53926947 3.73500351 13.60005143 72.19646313 3.97190644 18.69792118 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 110807 k-point 2 : 0.0000 0.0667 0.0000 plane waves: 110798 k-point 3 : 0.0000 0.1333 0.0000 plane waves: 110722 k-point 4 : 0.0000 0.2000 0.0000 plane waves: 110718 k-point 5 : 0.0000 0.2667 0.0000 plane waves: 110858 k-point 6 : 0.0000 0.3333 0.0000 plane waves: 111006 k-point 7 : 0.0000 0.4000 0.0000 plane waves: 111139 k-point 8 : 0.0000 0.4667 0.0000 plane waves: 111175 maximum and minimum number of plane-waves per node : 1864 1580 maximum number of plane-waves: 111175 maximum index in each direction: IXMAX= 111 IYMAX= 5 IZMAX= 69 IXMIN= -111 IYMIN= -6 IZMIN= -69 real space projection operators: total allocation : 316230.19 KBytes max/ min on nodes : 4954.36 4927.92 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 199751. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 45763. kBytes fftplans : 21449. kBytes grid : 12250. kBytes one-center: 46. kBytes wavefun : 90243. kBytes INWAV: cpu time 0.0001: real time 0.0001 Broyden mixing: mesh for mixing (old mesh) NGX =223 NGY = 11 NGZ =139 (NGX =896 NGY = 48 NGZ =560) gives a total of 340967 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1920.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 446 Maximum index for augmentation-charges 4876 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.119 Maximum number of real-space cells 2x12x 2 Maximum number of reciprocal cells 9x 1x 6 FEWALD: cpu time 0.0268: real time 0.0268 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.4336: real time 3.0858 SETDIJ: cpu time 1.7202: real time 1.7205 EDDAV: cpu time 214.5728: real time 214.4997 DOS: cpu time 0.0728: real time 0.0728 -------------------------------------------- LOOP: cpu time 216.7996: real time 219.3791 eigenvalue-minimisations : 18585 total energy-change (2. order) : 0.2966141E+05 (-0.9902668E+05) number of electron 1920.0000000 magnetization augmentation part 1920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -42596.36186814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6905.82094199 PAW double counting = 157224.16372201 -157102.53823633 entropy T*S EENTRO = -0.00425170 eigenvalues EBANDS = 7211.58802640 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 29661.40741241 eV energy without entropy = 29661.41166412 energy(sigma->0) = 29661.40847534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 219.2767: real time 219.2034 DOS: cpu time 0.0574: real time 0.0574 -------------------------------------------- LOOP: cpu time 219.3342: real time 219.2609 eigenvalue-minimisations : 18432 total energy-change (2. order) :-0.2891743E+05 (-0.2848188E+05) number of electron 1920.0000000 magnetization augmentation part 1920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -42596.36186814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6905.82094199 PAW double counting = 157224.16372201 -157102.53823633 entropy T*S EENTRO = 0.00587807 eigenvalues EBANDS = -21705.84808829 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 743.98142750 eV energy without entropy = 743.97554942 energy(sigma->0) = 743.97995798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 270.9290: real time 270.8133 DOS: cpu time 0.0608: real time 0.0608 -------------------------------------------- LOOP: cpu time 270.9897: real time 270.8740 eigenvalue-minimisations : 25362 total energy-change (2. order) :-0.2258950E+04 (-0.2106891E+04) number of electron 1920.0000000 magnetization augmentation part 1920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -42596.36186814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6905.82094199 PAW double counting = 157224.16372201 -157102.53823633 entropy T*S EENTRO = 0.00620104 eigenvalues EBANDS = -23964.79827767 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1514.96843891 eV energy without entropy = -1514.97463995 energy(sigma->0) = -1514.96998917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 284.1631: real time 284.0477 DOS: cpu time 0.0637: real time 0.0637 -------------------------------------------- LOOP: cpu time 284.2268: real time 284.1114 eigenvalue-minimisations : 25056 total energy-change (2. order) :-0.1911836E+03 (-0.1844728E+03) number of electron 1920.0000000 magnetization augmentation part 1920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -42596.36186814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6905.82094199 PAW double counting = 157224.16372201 -157102.53823633 entropy T*S EENTRO = -0.00205999 eigenvalues EBANDS = -24155.97358529 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1706.15200756 eV energy without entropy = -1706.14994757 energy(sigma->0) = -1706.15149257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 265.7900: real time 265.7006 DOS: cpu time 0.0623: real time 0.0623 CHARGE: cpu time 11.8856: real time 11.8807 MIXING: cpu time 0.0717: real time 0.0724 -------------------------------------------- LOOP: cpu time 277.8096: real time 277.7159 eigenvalue-minimisations : 24021 total energy-change (2. order) :-0.6912224E+01 (-0.6671303E+01) number of electron 1920.0000044 magnetization augmentation part 838.9000376 magnetization Broyden mixing: rms(total) = 0.16077E+02 rms(broyden)= 0.16077E+02 rms(prec ) = 0.16250E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -42596.36186814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6905.82094199 PAW double counting = 157224.16372201 -157102.53823633 entropy T*S EENTRO = 0.00273198 eigenvalues EBANDS = -24162.89060132 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1713.06423162 eV energy without entropy = -1713.06696361 energy(sigma->0) = -1713.06491462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.4220: real time 0.4238 SETDIJ: cpu time 1.8700: real time 1.8689 EDDIAG: cpu time 45.2051: real time 45.1906 RMM-DIIS: cpu time 87.9248: real time 87.8878 ORTHCH: cpu time 11.3080: real time 11.3080 DOS: cpu time 0.0645: real time 0.0645 CHARGE: cpu time 9.6297: real time 9.6239 MIXING: cpu time 0.0604: real time 0.0620 -------------------------------------------- LOOP: cpu time 156.4846: real time 156.4296 eigenvalue-minimisations : 18432 total energy-change (2. order) : 0.2075180E+03 (-0.6169087E+02) number of electron 1920.0000046 magnetization augmentation part 883.3450303 magnetization Broyden mixing: rms(total) = 0.32736E+01 rms(broyden)= 0.32736E+01 rms(prec ) = 0.34547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 1.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -38812.45034715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6705.14282520 PAW double counting = 181225.58399627 -181466.23130945 entropy T*S EENTRO = 0.12014074 eigenvalues EBANDS = -27176.45063411 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1505.54625033 eV energy without entropy = -1505.66639107 energy(sigma->0) = -1505.57628552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.3833: real time 0.3990 SETDIJ: cpu time 1.6514: real time 1.6506 EDDIAG: cpu time 40.0823: real time 40.0692 RMM-DIIS: cpu time 83.5018: real time 83.4704 ORTHCH: cpu time 11.3115: real time 11.3114 DOS: cpu time 0.0646: real time 0.0646 CHARGE: cpu time 9.4937: real time 9.4880 MIXING: cpu time 0.0607: real time 0.0607 -------------------------------------------- LOOP: cpu time 146.5493: real time 146.5139 eigenvalue-minimisations : 18768 total energy-change (2. order) :-0.5843911E+01 (-0.1927032E+02) number of electron 1920.0000047 magnetization augmentation part 905.6485549 magnetization Broyden mixing: rms(total) = 0.27261E+01 rms(broyden)= 0.27261E+01 rms(prec ) = 0.48287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7778 1.1810 0.3747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37535.50845441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6641.33925611 PAW double counting = 190170.48303505 -190624.35376826 entropy T*S EENTRO = 0.08338703 eigenvalues EBANDS = -28182.17269534 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1511.39016164 eV energy without entropy = -1511.47354867 energy(sigma->0) = -1511.41100839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.3969: real time 0.4060 SETDIJ: cpu time 1.6481: real time 1.6473 EDDIAG: cpu time 40.5889: real time 40.5754 RMM-DIIS: cpu time 96.5341: real time 96.4934 ORTHCH: cpu time 11.2826: real time 11.2835 DOS: cpu time 0.0644: real time 0.0644 CHARGE: cpu time 9.5284: real time 9.5226 MIXING: cpu time 0.0687: real time 0.0687 -------------------------------------------- LOOP: cpu time 160.1120: real time 160.0612 eigenvalue-minimisations : 21651 total energy-change (2. order) : 0.1311667E+02 (-0.2522299E+01) number of electron 1920.0000048 magnetization augmentation part 907.7729919 magnetization Broyden mixing: rms(total) = 0.12818E+01 rms(broyden)= 0.12818E+01 rms(prec ) = 0.17187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8387 1.1565 1.1565 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37558.47021408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6643.22998773 PAW double counting = 190860.20372667 -191326.55854480 entropy T*S EENTRO = 0.12441556 eigenvalues EBANDS = -28135.54194029 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1498.27349102 eV energy without entropy = -1498.39790658 energy(sigma->0) = -1498.30459491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.4067: real time 0.4067 SETDIJ: cpu time 1.6527: real time 1.6518 EDDIAG: cpu time 39.8593: real time 39.8433 RMM-DIIS: cpu time 94.1179: real time 94.0809 ORTHCH: cpu time 11.2596: real time 11.2596 DOS: cpu time 0.0657: real time 0.0657 CHARGE: cpu time 9.4941: real time 9.4884 MIXING: cpu time 0.0602: real time 0.0601 -------------------------------------------- LOOP: cpu time 156.9160: real time 156.8564 eigenvalue-minimisations : 21200 total energy-change (2. order) :-0.2148594E+00 (-0.1486176E+01) number of electron 1920.0000047 magnetization augmentation part 904.7477242 magnetization Broyden mixing: rms(total) = 0.11704E+01 rms(broyden)= 0.11704E+01 rms(prec ) = 0.14805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7677 1.2784 1.2784 0.1979 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37748.59484788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6655.48207747 PAW double counting = 192885.67410193 -193382.58206273 entropy T*S EENTRO = 0.09289758 eigenvalues EBANDS = -27927.29959498 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1498.48835043 eV energy without entropy = -1498.58124801 energy(sigma->0) = -1498.51157482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.3828: real time 0.3995 SETDIJ: cpu time 1.6531: real time 1.6523 EDDIAG: cpu time 39.9110: real time 39.8950 RMM-DIIS: cpu time 88.5336: real time 88.4951 ORTHCH: cpu time 11.2874: real time 11.2870 DOS: cpu time 0.0640: real time 0.0640 CHARGE: cpu time 9.4940: real time 9.4884 MIXING: cpu time 0.0651: real time 0.0657 -------------------------------------------- LOOP: cpu time 151.3908: real time 151.3471 eigenvalue-minimisations : 19914 total energy-change (2. order) : 0.2376203E+01 (-0.3951723E+00) number of electron 1920.0000047 magnetization augmentation part 903.6598434 magnetization Broyden mixing: rms(total) = 0.50291E+00 rms(broyden)= 0.50288E+00 rms(prec ) = 0.59402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8643 1.8576 1.1356 0.8849 0.1907 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37785.61886781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6658.50649461 PAW double counting = 194089.34336448 -194601.90425162 entropy T*S EENTRO = 0.14813048 eigenvalues EBANDS = -27875.32609536 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1496.11214704 eV energy without entropy = -1496.26027751 energy(sigma->0) = -1496.14917966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.3918: real time 0.4036 SETDIJ: cpu time 1.6541: real time 1.6531 EDDIAG: cpu time 39.8931: real time 39.8785 RMM-DIIS: cpu time 99.9076: real time 99.8616 ORTHCH: cpu time 11.2845: real time 11.2848 DOS: cpu time 0.0621: real time 0.0621 CHARGE: cpu time 9.4958: real time 9.4896 MIXING: cpu time 0.0699: real time 0.0698 -------------------------------------------- LOOP: cpu time 162.7588: real time 162.7033 eigenvalue-minimisations : 22556 total energy-change (2. order) :-0.7679477E+00 (-0.6967505E+00) number of electron 1920.0000047 magnetization augmentation part 903.8864146 magnetization Broyden mixing: rms(total) = 0.74384E+00 rms(broyden)= 0.74383E+00 rms(prec ) = 0.90616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 2.5032 1.0716 1.0716 0.1932 0.2550 0.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37749.03128939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6658.06102418 PAW double counting = 196439.56835366 -196979.26790940 entropy T*S EENTRO = 0.13252658 eigenvalues EBANDS = -27885.08187859 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1496.88009476 eV energy without entropy = -1497.01262134 energy(sigma->0) = -1496.91322641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.3957: real time 0.4103 SETDIJ: cpu time 1.6509: real time 1.6503 EDDIAG: cpu time 39.8731: real time 39.8588 RMM-DIIS: cpu time 89.4054: real time 89.3641 ORTHCH: cpu time 11.3002: real time 11.3000 DOS: cpu time 0.0604: real time 0.0604 CHARGE: cpu time 9.5106: real time 9.5048 MIXING: cpu time 0.0777: real time 0.0777 -------------------------------------------- LOOP: cpu time 152.2740: real time 152.2264 eigenvalue-minimisations : 20155 total energy-change (2. order) : 0.1064310E+01 (-0.1236710E+00) number of electron 1920.0000047 magnetization augmentation part 904.2701484 magnetization Broyden mixing: rms(total) = 0.28263E+00 rms(broyden)= 0.28262E+00 rms(prec ) = 0.32712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8176 2.5474 1.0768 1.0768 0.3073 0.3073 0.1882 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37699.29644776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.68381571 PAW double counting = 198571.80974355 -199134.03771073 entropy T*S EENTRO = 0.14325861 eigenvalues EBANDS = -27909.85752240 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.81578485 eV energy without entropy = -1495.95904346 energy(sigma->0) = -1495.85159950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.3895: real time 0.4095 SETDIJ: cpu time 1.6533: real time 1.6525 EDDIAG: cpu time 39.8286: real time 39.8133 RMM-DIIS: cpu time 100.3833: real time 100.3382 ORTHCH: cpu time 11.3049: real time 11.3048 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.5774: real time 9.5715 MIXING: cpu time 0.0773: real time 0.0773 -------------------------------------------- LOOP: cpu time 163.2796: real time 163.2323 eigenvalue-minimisations : 22704 total energy-change (2. order) : 0.4213323E-01 (-0.8146577E-01) number of electron 1920.0000047 magnetization augmentation part 904.5025096 magnetization Broyden mixing: rms(total) = 0.13247E+00 rms(broyden)= 0.13246E+00 rms(prec ) = 0.16337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8073 2.5735 1.1093 1.1093 0.7430 0.2819 0.1909 0.2253 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37691.53486079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.34501227 PAW double counting = 198765.89309577 -199328.58711248 entropy T*S EENTRO = 0.14520286 eigenvalues EBANDS = -27916.77406745 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.77365162 eV energy without entropy = -1495.91885448 energy(sigma->0) = -1495.80995233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.3964: real time 0.4101 SETDIJ: cpu time 1.6514: real time 1.6506 EDDIAG: cpu time 41.2303: real time 41.2180 RMM-DIIS: cpu time 104.8426: real time 104.7938 ORTHCH: cpu time 11.3040: real time 11.3042 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.5127: real time 9.5068 MIXING: cpu time 0.0685: real time 0.0686 -------------------------------------------- LOOP: cpu time 169.0712: real time 169.0174 eigenvalue-minimisations : 23711 total energy-change (2. order) : 0.1117698E-01 (-0.2124145E-01) number of electron 1920.0000047 magnetization augmentation part 904.6923279 magnetization Broyden mixing: rms(total) = 0.79730E-01 rms(broyden)= 0.79728E-01 rms(prec ) = 0.99182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7581 2.5761 1.1296 1.1296 0.7806 0.2926 0.2597 0.2597 0.1892 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37684.23044101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6655.98017833 PAW double counting = 198967.50496945 -199528.13993740 entropy T*S EENTRO = 0.14353773 eigenvalues EBANDS = -27925.75985993 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.76247464 eV energy without entropy = -1495.90601237 energy(sigma->0) = -1495.79835907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.3888: real time 0.4003 SETDIJ: cpu time 1.6534: real time 1.6527 EDDIAG: cpu time 39.8770: real time 39.8626 RMM-DIIS: cpu time 103.1066: real time 103.0630 ORTHCH: cpu time 11.5770: real time 11.5773 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.5462: real time 9.5406 MIXING: cpu time 0.0716: real time 0.0716 -------------------------------------------- LOOP: cpu time 166.2858: real time 166.2333 eigenvalue-minimisations : 23237 total energy-change (2. order) : 0.7616247E-02 (-0.5323167E-02) number of electron 1920.0000047 magnetization augmentation part 904.7272253 magnetization Broyden mixing: rms(total) = 0.43107E-01 rms(broyden)= 0.43106E-01 rms(prec ) = 0.51579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 2.5745 1.2107 1.2107 0.7757 0.7757 0.2946 0.2696 0.1901 0.2156 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37684.02997572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6655.97043415 PAW double counting = 199022.86714541 -199582.27978554 entropy T*S EENTRO = 0.14465207 eigenvalues EBANDS = -27927.16640694 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75485839 eV energy without entropy = -1495.89951046 energy(sigma->0) = -1495.79102141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.3898: real time 0.4024 SETDIJ: cpu time 1.6573: real time 1.6565 EDDIAG: cpu time 40.0082: real time 39.9932 RMM-DIIS: cpu time 102.4721: real time 102.4251 ORTHCH: cpu time 11.3322: real time 11.3323 DOS: cpu time 0.0651: real time 0.0651 CHARGE: cpu time 9.5477: real time 9.5415 MIXING: cpu time 0.0734: real time 0.0751 -------------------------------------------- LOOP: cpu time 165.5458: real time 165.4911 eigenvalue-minimisations : 23093 total energy-change (2. order) : 0.3294027E-03 (-0.2322257E-02) number of electron 1920.0000047 magnetization augmentation part 904.7371208 magnetization Broyden mixing: rms(total) = 0.38275E-01 rms(broyden)= 0.38274E-01 rms(prec ) = 0.50403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7557 2.5737 1.2852 1.2852 0.8777 0.8777 0.2669 0.2635 0.2635 0.2289 0.1904 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37686.08013864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.07739806 PAW double counting = 199104.67949582 -199661.91486003 entropy T*S EENTRO = 0.14400747 eigenvalues EBANDS = -27927.39950986 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75452899 eV energy without entropy = -1495.89853646 energy(sigma->0) = -1495.79053086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.3907: real time 0.4072 SETDIJ: cpu time 1.7800: real time 1.7792 EDDIAG: cpu time 40.6535: real time 40.6386 RMM-DIIS: cpu time 99.4531: real time 99.4117 ORTHCH: cpu time 11.3432: real time 11.3428 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.5512: real time 9.5452 MIXING: cpu time 0.0731: real time 0.0730 -------------------------------------------- LOOP: cpu time 163.3107: real time 163.2635 eigenvalue-minimisations : 22409 total energy-change (2. order) : 0.2117246E-02 (-0.8179452E-03) number of electron 1920.0000047 magnetization augmentation part 904.7303629 magnetization Broyden mixing: rms(total) = 0.19660E-01 rms(broyden)= 0.19659E-01 rms(prec ) = 0.23631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 2.5752 1.4081 1.2748 0.9004 0.9004 0.4741 0.3380 0.2641 0.2371 0.2138 0.1898 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37688.42393910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.20063913 PAW double counting = 199166.76194876 -199722.21674604 entropy T*S EENTRO = 0.14376306 eigenvalues EBANDS = -27926.95715573 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75241174 eV energy without entropy = -1495.89617480 energy(sigma->0) = -1495.78835251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.3938: real time 0.4073 SETDIJ: cpu time 1.6534: real time 1.6527 EDDIAG: cpu time 39.7563: real time 39.7421 RMM-DIIS: cpu time 101.5755: real time 101.5344 ORTHCH: cpu time 11.2992: real time 11.2994 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.5525: real time 9.5468 MIXING: cpu time 0.0772: real time 0.0772 -------------------------------------------- LOOP: cpu time 164.3727: real time 164.3248 eigenvalue-minimisations : 22975 total energy-change (2. order) : 0.8724685E-04 (-0.4921738E-03) number of electron 1920.0000047 magnetization augmentation part 904.7160168 magnetization Broyden mixing: rms(total) = 0.17988E-01 rms(broyden)= 0.17988E-01 rms(prec ) = 0.22229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 2.5822 1.8043 1.1808 1.0171 1.0171 0.7790 0.3123 0.2650 0.2361 0.2361 0.2070 0.1894 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37690.12268595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.29091174 PAW double counting = 199193.27242164 -199747.90171843 entropy T*S EENTRO = 0.14380068 eigenvalues EBANDS = -27926.17413236 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75232450 eV energy without entropy = -1495.89612518 energy(sigma->0) = -1495.78827467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.4163: real time 0.4164 SETDIJ: cpu time 1.6781: real time 1.6774 EDDIAG: cpu time 39.8790: real time 39.8645 RMM-DIIS: cpu time 96.2551: real time 96.2104 ORTHCH: cpu time 11.2942: real time 11.2944 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5510: real time 9.5450 MIXING: cpu time 0.0857: real time 0.0857 -------------------------------------------- LOOP: cpu time 159.2242: real time 159.1587 eigenvalue-minimisations : 21515 total energy-change (2. order) : 0.5673443E-03 (-0.2038618E-03) number of electron 1920.0000047 magnetization augmentation part 904.6876186 magnetization Broyden mixing: rms(total) = 0.10162E-01 rms(broyden)= 0.10161E-01 rms(prec ) = 0.12403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7480 2.5829 1.8918 1.1889 1.0396 1.0396 0.7721 0.3139 0.3139 0.2721 0.2602 0.2123 0.2123 0.1908 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37693.22393794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.45604708 PAW double counting = 199235.46561669 -199788.76941262 entropy T*S EENTRO = 0.14347294 eigenvalues EBANDS = -27924.56262149 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75175715 eV energy without entropy = -1495.89523009 energy(sigma->0) = -1495.78762539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.4374: real time 0.4381 SETDIJ: cpu time 1.7779: real time 1.7771 EDDIAG: cpu time 43.2176: real time 43.2011 RMM-DIIS: cpu time 101.0933: real time 101.0484 ORTHCH: cpu time 11.2878: real time 11.2882 DOS: cpu time 0.0657: real time 0.0657 CHARGE: cpu time 9.5505: real time 9.5447 MIXING: cpu time 0.0819: real time 0.0819 -------------------------------------------- LOOP: cpu time 167.5122: real time 167.4453 eigenvalue-minimisations : 22835 total energy-change (2. order) : 0.1387495E-03 (-0.9395343E-04) number of electron 1920.0000047 magnetization augmentation part 904.6789476 magnetization Broyden mixing: rms(total) = 0.63230E-02 rms(broyden)= 0.63227E-02 rms(prec ) = 0.72375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7706 2.5754 2.1516 1.2224 1.0794 1.0794 0.7779 0.7779 0.3448 0.2704 0.2376 0.2376 0.2304 0.2050 0.1899 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37693.93272561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.49344935 PAW double counting = 199245.23872105 -199798.20975291 entropy T*S EENTRO = 0.14346106 eigenvalues EBANDS = -27924.22384952 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75161840 eV energy without entropy = -1495.89507946 energy(sigma->0) = -1495.78748367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.3935: real time 0.4044 SETDIJ: cpu time 1.6631: real time 1.6629 EDDIAG: cpu time 39.8089: real time 39.8782 RMM-DIIS: cpu time 100.5381: real time 100.5038 ORTHCH: cpu time 11.3188: real time 11.3188 DOS: cpu time 0.0636: real time 0.0635 CHARGE: cpu time 9.6256: real time 9.6202 MIXING: cpu time 0.0660: real time 0.0665 -------------------------------------------- LOOP: cpu time 163.4776: real time 163.5185 eigenvalue-minimisations : 22537 total energy-change (2. order) : 0.8832640E-04 (-0.5457679E-04) number of electron 1920.0000047 magnetization augmentation part 904.6719677 magnetization Broyden mixing: rms(total) = 0.48203E-02 rms(broyden)= 0.48199E-02 rms(prec ) = 0.59538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7580 2.5687 2.2856 1.2707 1.0908 1.0908 0.8311 0.8311 0.3238 0.2960 0.2622 0.2622 0.2299 0.2082 0.2082 0.1903 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37694.82147074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.53951338 PAW double counting = 199260.12769411 -199812.60829786 entropy T*S EENTRO = 0.14332929 eigenvalues EBANDS = -27923.87137644 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75153008 eV energy without entropy = -1495.89485936 energy(sigma->0) = -1495.78736240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.3977: real time 0.4180 SETDIJ: cpu time 1.6518: real time 1.6515 EDDIAG: cpu time 39.9957: real time 39.9797 RMM-DIIS: cpu time 99.6005: real time 99.5572 ORTHCH: cpu time 11.3043: real time 11.3020 DOS: cpu time 0.0656: real time 0.0656 CHARGE: cpu time 9.5839: real time 9.5778 MIXING: cpu time 0.0619: real time 0.0619 -------------------------------------------- LOOP: cpu time 162.6613: real time 162.6136 eigenvalue-minimisations : 22469 total energy-change (2. order) : 0.5778053E-04 (-0.2848705E-04) number of electron 1920.0000047 magnetization augmentation part 904.6687706 magnetization Broyden mixing: rms(total) = 0.20682E-02 rms(broyden)= 0.20677E-02 rms(prec ) = 0.24501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7590 2.5537 2.4020 1.2856 1.0981 1.0981 0.8745 0.8745 0.5261 0.3891 0.2745 0.2745 0.2335 0.2335 0.2141 0.2030 0.1901 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.21083152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.55976174 PAW double counting = 199266.46309204 -199818.73030365 entropy T*S EENTRO = 0.14323636 eigenvalues EBANDS = -27923.71550545 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75147229 eV energy without entropy = -1495.89470866 energy(sigma->0) = -1495.78728139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.3885: real time 0.3896 SETDIJ: cpu time 1.6734: real time 1.6725 EDDIAG: cpu time 39.9724: real time 39.9556 RMM-DIIS: cpu time 82.3558: real time 82.3195 ORTHCH: cpu time 11.3329: real time 11.3305 DOS: cpu time 0.0660: real time 0.0660 CHARGE: cpu time 9.6022: real time 9.5963 MIXING: cpu time 0.0638: real time 0.0638 -------------------------------------------- LOOP: cpu time 145.4552: real time 145.3939 eigenvalue-minimisations : 18307 total energy-change (2. order) : 0.3121881E-05 (-0.1733150E-04) number of electron 1920.0000047 magnetization augmentation part 904.6668040 magnetization Broyden mixing: rms(total) = 0.21290E-02 rms(broyden)= 0.21285E-02 rms(prec ) = 0.26633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7583 2.5311 2.5311 1.3387 1.0726 1.0726 0.9998 0.9998 0.7094 0.3694 0.2786 0.2544 0.2472 0.2472 0.1779 0.1901 0.2003 0.2171 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.39894063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.56962495 PAW double counting = 199268.88791842 -199821.06981587 entropy T*S EENTRO = 0.14312804 eigenvalues EBANDS = -27923.62246227 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75146917 eV energy without entropy = -1495.89459722 energy(sigma->0) = -1495.78725118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.3946: real time 0.3943 SETDIJ: cpu time 1.6564: real time 1.6555 EDDIAG: cpu time 39.8794: real time 39.8630 RMM-DIIS: cpu time 77.5623: real time 77.5269 ORTHCH: cpu time 11.3165: real time 11.3141 DOS: cpu time 0.0642: real time 0.0642 CHARGE: cpu time 9.5963: real time 9.5903 MIXING: cpu time 0.0709: real time 0.0708 -------------------------------------------- LOOP: cpu time 140.5405: real time 140.4792 eigenvalue-minimisations : 17318 total energy-change (2. order) : 0.8749368E-05 (-0.1042118E-04) number of electron 1920.0000047 magnetization augmentation part 904.6653831 magnetization Broyden mixing: rms(total) = 0.10060E-02 rms(broyden)= 0.10049E-02 rms(prec ) = 0.13306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7363 2.5399 2.5399 1.3600 1.0630 1.0630 1.0166 1.0166 0.7059 0.3662 0.2868 0.2868 0.2656 0.2545 0.2262 0.2262 0.1778 0.1902 0.1975 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54674134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57738679 PAW double counting = 199270.60939781 -199822.72912701 entropy T*S EENTRO = 0.14303840 eigenvalues EBANDS = -27923.54449326 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75146042 eV energy without entropy = -1495.89449882 energy(sigma->0) = -1495.78722002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.3845: real time 0.3844 SETDIJ: cpu time 1.6559: real time 1.6552 EDDIAG: cpu time 39.8878: real time 39.8711 RMM-DIIS: cpu time 72.9431: real time 72.9101 ORTHCH: cpu time 11.3162: real time 11.3131 DOS: cpu time 0.0641: real time 0.0641 CHARGE: cpu time 9.5845: real time 9.5785 MIXING: cpu time 0.0743: real time 0.0743 -------------------------------------------- LOOP: cpu time 135.9105: real time 135.8508 eigenvalue-minimisations : 16310 total energy-change (2. order) :-0.4732370E-05 (-0.7496856E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651269 magnetization Broyden mixing: rms(total) = 0.55181E-03 rms(broyden)= 0.54992E-03 rms(prec ) = 0.63368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7492 2.5644 2.5644 1.4753 1.0852 1.0852 1.0056 1.0056 0.7895 0.7895 0.3793 0.2984 0.2676 0.2424 0.2424 0.2222 0.2122 0.2008 0.1777 0.1870 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.56143167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57816196 PAW double counting = 199270.78280254 -199822.89598087 entropy T*S EENTRO = 0.14297347 eigenvalues EBANDS = -27923.53706877 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75146516 eV energy without entropy = -1495.89443862 energy(sigma->0) = -1495.78720852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.3858: real time 0.3856 SETDIJ: cpu time 1.6663: real time 1.6655 EDDIAG: cpu time 39.7712: real time 39.7557 RMM-DIIS: cpu time 67.4611: real time 67.4312 ORTHCH: cpu time 11.2772: real time 11.2752 DOS: cpu time 0.0664: real time 0.0664 CHARGE: cpu time 9.5924: real time 9.5864 MIXING: cpu time 0.0740: real time 0.0740 -------------------------------------------- LOOP: cpu time 130.2944: real time 130.2400 eigenvalue-minimisations : 15070 total energy-change (2. order) :-0.5421694E-05 (-0.6255209E-05) number of electron 1920.0000047 magnetization augmentation part 904.6650927 magnetization Broyden mixing: rms(total) = 0.37168E-03 rms(broyden)= 0.36886E-03 rms(prec ) = 0.44832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7460 2.5814 2.5814 1.6677 1.1104 1.1104 0.9681 0.9681 0.9594 0.8059 0.3607 0.3023 0.3023 0.2689 0.2478 0.2478 0.2213 0.2111 0.2027 0.1900 0.1774 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.56436096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57832975 PAW double counting = 199270.82822853 -199822.93930244 entropy T*S EENTRO = 0.14290030 eigenvalues EBANDS = -27923.53634393 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75147058 eV energy without entropy = -1495.89437087 energy(sigma->0) = -1495.78719565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.3853: real time 0.3852 SETDIJ: cpu time 1.6575: real time 1.6566 EDDIAG: cpu time 39.8766: real time 39.8604 RMM-DIIS: cpu time 57.1448: real time 57.1200 ORTHCH: cpu time 11.9678: real time 11.9658 DOS: cpu time 0.0635: real time 0.0634 CHARGE: cpu time 10.1801: real time 10.1744 MIXING: cpu time 0.0733: real time 0.0733 -------------------------------------------- LOOP: cpu time 121.3489: real time 121.2990 eigenvalue-minimisations : 12718 total energy-change (2. order) :-0.5290116E-05 (-0.5111373E-05) number of electron 1920.0000047 magnetization augmentation part 904.6650364 magnetization Broyden mixing: rms(total) = 0.25877E-03 rms(broyden)= 0.25472E-03 rms(prec ) = 0.28528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7395 2.5869 2.5869 1.6704 1.1127 1.1127 1.0830 0.9060 0.9060 0.8533 0.5083 0.4315 0.3153 0.2666 0.2666 0.2413 0.2413 0.2182 0.2125 0.2004 0.1902 0.1774 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.56450147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57838567 PAW double counting = 199270.73596581 -199822.84937185 entropy T*S EENTRO = 0.14284387 eigenvalues EBANDS = -27923.53387609 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75147587 eV energy without entropy = -1495.89431974 energy(sigma->0) = -1495.78718684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.3987: real time 0.3986 SETDIJ: cpu time 1.6634: real time 1.6625 EDDIAG: cpu time 39.9081: real time 39.8925 RMM-DIIS: cpu time 54.8969: real time 54.8729 ORTHCH: cpu time 11.2952: real time 11.2933 DOS: cpu time 0.0623: real time 0.0623 CHARGE: cpu time 9.5654: real time 9.5598 MIXING: cpu time 0.0778: real time 0.0777 -------------------------------------------- LOOP: cpu time 117.8678: real time 117.8195 eigenvalue-minimisations : 12138 total energy-change (2. order) :-0.4761328E-05 (-0.4432773E-05) number of electron 1920.0000047 magnetization augmentation part 904.6650620 magnetization Broyden mixing: rms(total) = 0.18994E-03 rms(broyden)= 0.18439E-03 rms(prec ) = 0.21369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 2.6241 2.6241 1.9307 1.2517 1.1495 1.1495 0.9794 0.9794 0.8097 0.6767 0.4111 0.3362 0.2764 0.2710 0.2464 0.2464 0.2232 0.2232 0.2096 0.2021 0.1901 0.1773 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.56136925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57823498 PAW double counting = 199270.63080808 -199822.74661326 entropy T*S EENTRO = 0.14278992 eigenvalues EBANDS = -27923.53440928 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75148063 eV energy without entropy = -1495.89427055 energy(sigma->0) = -1495.78717811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.3894: real time 0.3893 SETDIJ: cpu time 1.6534: real time 1.6526 EDDIAG: cpu time 40.0030: real time 39.9871 RMM-DIIS: cpu time 47.5070: real time 47.4862 ORTHCH: cpu time 11.3048: real time 11.3029 DOS: cpu time 0.0635: real time 0.0635 CHARGE: cpu time 9.6009: real time 9.5953 MIXING: cpu time 0.0824: real time 0.0824 -------------------------------------------- LOOP: cpu time 110.6043: real time 110.5593 eigenvalue-minimisations : 8079 total energy-change (2. order) :-0.4691392E-05 (-0.3833648E-05) number of electron 1920.0000047 magnetization augmentation part 904.6650556 magnetization Broyden mixing: rms(total) = 0.12290E-03 rms(broyden)= 0.11414E-03 rms(prec ) = 0.13367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7433 2.6302 2.6302 1.9624 1.2748 1.1555 1.1555 0.9775 0.9775 0.7944 0.6533 0.4939 0.3415 0.3415 0.3095 0.2625 0.2438 0.2438 0.2247 0.2097 0.2097 0.1998 0.1901 0.1774 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.55550222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57795437 PAW double counting = 199270.36306103 -199822.48449798 entropy T*S EENTRO = 0.14274114 eigenvalues EBANDS = -27923.53431985 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75148532 eV energy without entropy = -1495.89422647 energy(sigma->0) = -1495.78717061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.3829: real time 0.3827 SETDIJ: cpu time 1.6562: real time 1.6554 EDDIAG: cpu time 39.9139: real time 39.8978 RMM-DIIS: cpu time 51.2090: real time 51.1870 ORTHCH: cpu time 11.3271: real time 11.3247 DOS: cpu time 0.0665: real time 0.0665 CHARGE: cpu time 9.5790: real time 9.5712 MIXING: cpu time 0.0848: real time 0.0848 -------------------------------------------- LOOP: cpu time 114.2194: real time 114.1702 eigenvalue-minimisations : 9761 total energy-change (2. order) :-0.3820373E-05 (-0.3580747E-05) number of electron 1920.0000047 magnetization augmentation part 904.6650757 magnetization Broyden mixing: rms(total) = 0.85541E-04 rms(broyden)= 0.72389E-04 rms(prec ) = 0.83105E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7478 2.6387 2.6387 2.0528 1.3037 1.1594 1.1594 0.8937 0.8937 0.8988 0.8988 0.7012 0.3922 0.3608 0.3094 0.2648 0.2648 0.2427 0.2427 0.2155 0.2155 0.1773 0.1801 0.1901 0.2002 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.55330313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57785009 PAW double counting = 199270.30357178 -199822.42661216 entropy T*S EENTRO = 0.14269593 eigenvalues EBANDS = -27923.53476984 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75148914 eV energy without entropy = -1495.89418507 energy(sigma->0) = -1495.78716312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.3860: real time 0.3860 SETDIJ: cpu time 1.6569: real time 1.6559 EDDIAG: cpu time 40.0364: real time 40.0201 RMM-DIIS: cpu time 43.2864: real time 43.2678 ORTHCH: cpu time 11.3823: real time 11.3808 DOS: cpu time 0.0646: real time 0.0646 CHARGE: cpu time 9.5943: real time 9.5884 MIXING: cpu time 0.0838: real time 0.0837 -------------------------------------------- LOOP: cpu time 106.4906: real time 106.4473 eigenvalue-minimisations : 6348 total energy-change (2. order) :-0.3332010E-05 (-0.2937410E-05) number of electron 1920.0000047 magnetization augmentation part 904.6650934 magnetization Broyden mixing: rms(total) = 0.78828E-04 rms(broyden)= 0.64318E-04 rms(prec ) = 0.73342E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7392 2.6428 2.6428 2.0694 1.2996 1.1687 1.1687 0.9679 0.9679 0.9070 0.9070 0.6845 0.3960 0.3960 0.3541 0.2735 0.2735 0.2484 0.2484 0.2286 0.2225 0.2091 0.2025 0.1773 0.1802 0.1901 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54984560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57768477 PAW double counting = 199270.22082126 -199822.34622659 entropy T*S EENTRO = 0.14265741 eigenvalues EBANDS = -27923.53566190 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75149247 eV energy without entropy = -1495.89414988 energy(sigma->0) = -1495.78715683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.3958: real time 0.3957 SETDIJ: cpu time 1.6642: real time 1.6634 EDDIAG: cpu time 39.9397: real time 39.9248 RMM-DIIS: cpu time 42.1953: real time 42.1770 ORTHCH: cpu time 11.3401: real time 11.3395 DOS: cpu time 0.0611: real time 0.0611 CHARGE: cpu time 9.6804: real time 9.6747 MIXING: cpu time 0.0850: real time 0.0850 -------------------------------------------- LOOP: cpu time 105.3617: real time 105.3212 eigenvalue-minimisations : 5837 total energy-change (2. order) :-0.2764515E-05 (-0.2605671E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651030 magnetization Broyden mixing: rms(total) = 0.62244E-04 rms(broyden)= 0.42395E-04 rms(prec ) = 0.47188E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7557 2.6434 2.6434 2.1590 1.2984 1.1584 1.1584 1.1803 1.1803 0.9591 0.9591 0.6633 0.6633 0.4125 0.3834 0.2954 0.2954 0.2653 0.2448 0.2448 0.2327 0.2159 0.2125 0.2011 0.1773 0.1801 0.1901 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54824023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57760737 PAW double counting = 199270.17750665 -199822.30402455 entropy T*S EENTRO = 0.14262382 eigenvalues EBANDS = -27923.53604649 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75149524 eV energy without entropy = -1495.89411906 energy(sigma->0) = -1495.78715119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.3932: real time 0.3931 SETDIJ: cpu time 1.6520: real time 1.6511 EDDIAG: cpu time 39.9227: real time 39.9069 RMM-DIIS: cpu time 39.4904: real time 39.4735 ORTHCH: cpu time 11.3337: real time 11.3318 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.6582: real time 9.6525 MIXING: cpu time 0.0908: real time 0.0908 -------------------------------------------- LOOP: cpu time 102.6059: real time 102.5645 eigenvalue-minimisations : 4387 total energy-change (2. order) :-0.2476299E-05 (-0.2268433E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651158 magnetization Broyden mixing: rms(total) = 0.58113E-04 rms(broyden)= 0.36057E-04 rms(prec ) = 0.45418E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7543 2.6474 2.6474 2.1834 1.3373 1.3373 1.2484 1.1706 1.1706 0.9739 0.9739 0.7014 0.7014 0.4241 0.3882 0.2967 0.2967 0.2666 0.2666 0.2453 0.2453 0.2252 0.2203 0.2098 0.1773 0.1802 0.2015 0.1901 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54592601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57749169 PAW double counting = 199270.12380021 -199822.25171653 entropy T*S EENTRO = 0.14259416 eigenvalues EBANDS = -27923.53681942 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75149771 eV energy without entropy = -1495.89409187 energy(sigma->0) = -1495.78714625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.3999: real time 0.3998 SETDIJ: cpu time 1.6582: real time 1.6574 EDDIAG: cpu time 39.9211: real time 39.9052 RMM-DIIS: cpu time 39.0325: real time 39.0158 ORTHCH: cpu time 11.3099: real time 11.3076 DOS: cpu time 0.0660: real time 0.0660 CHARGE: cpu time 9.6066: real time 9.6008 MIXING: cpu time 0.0945: real time 0.0945 -------------------------------------------- LOOP: cpu time 102.0888: real time 102.0472 eigenvalue-minimisations : 4301 total energy-change (2. order) :-0.2172426E-05 (-0.2005771E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651251 magnetization Broyden mixing: rms(total) = 0.52751E-04 rms(broyden)= 0.26566E-04 rms(prec ) = 0.32648E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7591 2.6596 2.6596 2.2989 1.4173 1.4173 1.2605 1.1310 1.1310 0.9934 0.9934 0.7453 0.7453 0.5859 0.4283 0.3714 0.3290 0.2862 0.2671 0.2459 0.2459 0.2360 0.2185 0.2116 0.2037 0.2005 0.1901 0.1773 0.1802 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54383098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57738585 PAW double counting = 199270.07661910 -199822.20570691 entropy T*S EENTRO = 0.14256752 eigenvalues EBANDS = -27923.53761266 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75149989 eV energy without entropy = -1495.89406741 energy(sigma->0) = -1495.78714177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.3916: real time 0.3914 SETDIJ: cpu time 1.6827: real time 1.6818 EDDIAG: cpu time 39.9058: real time 39.8887 RMM-DIIS: cpu time 38.5117: real time 38.4950 ORTHCH: cpu time 11.3190: real time 11.3164 DOS: cpu time 0.0651: real time 0.0651 CHARGE: cpu time 9.6260: real time 9.6201 MIXING: cpu time 0.1012: real time 0.1012 -------------------------------------------- LOOP: cpu time 101.6030: real time 101.5596 eigenvalue-minimisations : 4057 total energy-change (2. order) :-0.1880224E-05 (-0.1764112E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651382 magnetization Broyden mixing: rms(total) = 0.48394E-04 rms(broyden)= 0.16280E-04 rms(prec ) = 0.18573E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7637 2.7334 2.6252 2.3713 1.5667 1.5667 1.1132 1.1132 1.0945 0.9993 0.9993 0.8715 0.8715 0.6880 0.4327 0.3677 0.3677 0.3002 0.2768 0.2675 0.2466 0.2466 0.2394 0.2182 0.2115 0.1901 0.2018 0.1985 0.1801 0.1775 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54181294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57728190 PAW double counting = 199270.04275545 -199822.17271788 entropy T*S EENTRO = 0.14254398 eigenvalues EBANDS = -27923.53863046 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75150177 eV energy without entropy = -1495.89404575 energy(sigma->0) = -1495.78713776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.3906: real time 0.3905 SETDIJ: cpu time 1.6626: real time 1.6617 EDDIAG: cpu time 40.6482: real time 40.6327 RMM-DIIS: cpu time 37.6283: real time 37.6128 ORTHCH: cpu time 11.2968: real time 11.2949 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.6477: real time 9.6414 MIXING: cpu time 0.1019: real time 0.1019 -------------------------------------------- LOOP: cpu time 101.4419: real time 101.4017 eigenvalue-minimisations : 3762 total energy-change (2. order) :-0.1577631E-05 (-0.1557589E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651447 magnetization Broyden mixing: rms(total) = 0.47067E-04 rms(broyden)= 0.11760E-04 rms(prec ) = 0.13501E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7540 2.7776 2.6171 2.4184 1.6213 1.3906 1.1235 1.1306 1.1306 1.0566 1.0566 0.8937 0.8937 0.6961 0.4401 0.3676 0.3676 0.3010 0.2798 0.2654 0.2654 0.2442 0.2442 0.2329 0.2180 0.2119 0.1901 0.2030 0.2006 0.1801 0.1777 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54091132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57723492 PAW double counting = 199270.03211076 -199822.16236011 entropy T*S EENTRO = 0.14252316 eigenvalues EBANDS = -27923.53917894 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75150334 eV energy without entropy = -1495.89402650 energy(sigma->0) = -1495.78713413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.3993: real time 0.3991 SETDIJ: cpu time 1.6513: real time 1.6504 EDDIAG: cpu time 39.9748: real time 39.9598 RMM-DIIS: cpu time 37.0988: real time 37.0832 ORTHCH: cpu time 11.2996: real time 11.2975 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.6400: real time 9.6343 MIXING: cpu time 0.1137: real time 0.1136 -------------------------------------------- LOOP: cpu time 100.2427: real time 100.2032 eigenvalue-minimisations : 3590 total energy-change (2. order) :-0.1372624E-05 (-0.1373398E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651524 magnetization Broyden mixing: rms(total) = 0.46130E-04 rms(broyden)= 0.71431E-05 rms(prec ) = 0.76438E-05 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 2.7945 2.6267 2.3974 1.6478 1.3669 1.1813 1.1323 1.1323 1.0797 1.0797 0.8938 0.8938 0.6980 0.4496 0.3950 0.3950 0.3465 0.3138 0.2879 0.2681 0.2458 0.2458 0.2363 0.2176 0.2131 0.2078 0.2012 0.1774 0.1801 0.1901 0.1886 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54038127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57720683 PAW double counting = 199270.02754336 -199822.15793137 entropy T*S EENTRO = 0.14250466 eigenvalues EBANDS = -27923.53952512 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75150472 eV energy without entropy = -1495.89400938 energy(sigma->0) = -1495.78713088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.3934: real time 0.3933 SETDIJ: cpu time 1.7732: real time 1.7694 EDDIAG: cpu time 42.9508: real time 42.9333 RMM-DIIS: cpu time 40.7297: real time 40.7134 ORTHCH: cpu time 11.7516: real time 11.7500 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 11.0920: real time 11.0858 MIXING: cpu time 0.1094: real time 0.1094 -------------------------------------------- LOOP: cpu time 108.8661: real time 108.8204 eigenvalue-minimisations : 3387 total energy-change (2. order) :-0.1188339E-05 (-0.1212261E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651548 magnetization Broyden mixing: rms(total) = 0.46084E-04 rms(broyden)= 0.68365E-05 rms(prec ) = 0.72678E-05 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7533 2.8440 2.6450 2.3964 1.7910 1.4285 1.4285 1.1275 1.1275 1.0446 1.0446 0.8811 0.8811 0.6851 0.6851 0.4405 0.4405 0.3648 0.3009 0.3009 0.2783 0.2637 0.2461 0.2461 0.2365 0.2184 0.2113 0.2019 0.1987 0.1901 0.1773 0.1802 0.1852 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54036808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57720560 PAW double counting = 199270.02777256 -199822.15813915 entropy T*S EENTRO = 0.14248828 eigenvalues EBANDS = -27923.53954329 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75150590 eV energy without entropy = -1495.89399418 energy(sigma->0) = -1495.78712797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.3962: real time 0.3960 SETDIJ: cpu time 1.7674: real time 1.7661 EDDIAG: cpu time 42.6925: real time 42.6766 RMM-DIIS: cpu time 36.2413: real time 36.2261 ORTHCH: cpu time 11.2745: real time 11.2732 DOS: cpu time 0.0646: real time 0.0646 CHARGE: cpu time 9.6629: real time 9.6565 MIXING: cpu time 0.1167: real time 0.1167 -------------------------------------------- LOOP: cpu time 102.2161: real time 102.1759 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.1123815E-05 (-0.1142420E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651603 magnetization Broyden mixing: rms(total) = 0.45877E-04 rms(broyden)= 0.52655E-05 rms(prec ) = 0.57977E-05 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7648 2.9142 2.6793 2.3217 1.8841 1.6912 1.6912 1.1333 1.1333 1.0104 1.0104 0.9563 0.8068 0.8068 0.7871 0.4691 0.4691 0.3728 0.3313 0.3196 0.2815 0.2669 0.2466 0.2466 0.2392 0.2228 0.2167 0.2120 0.1901 0.2017 0.1998 0.1772 0.1800 0.1791 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54033341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57720299 PAW double counting = 199270.02673141 -199822.15710513 entropy T*S EENTRO = 0.14247297 eigenvalues EBANDS = -27923.53955405 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75150703 eV energy without entropy = -1495.89398000 energy(sigma->0) = -1495.78712527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.4012: real time 0.4010 SETDIJ: cpu time 1.6586: real time 1.6578 EDDIAG: cpu time 39.9344: real time 39.9186 RMM-DIIS: cpu time 35.9393: real time 35.9247 ORTHCH: cpu time 11.3303: real time 11.3287 DOS: cpu time 0.0657: real time 0.0657 -------------------------------------------- LOOP: cpu time 89.3293: real time 89.2964 eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.9103678E-06 (-0.9363754E-06) number of electron 1920.0000047 magnetization augmentation part 904.6651603 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.00783145 -Hartree energ DENC = -37695.54060741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57721626 PAW double counting = 199270.02640524 -199822.15672285 entropy T*S EENTRO = 0.14246010 eigenvalues EBANDS = -27923.53933746 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75150794 eV energy without entropy = -1495.89396804 energy(sigma->0) = -1495.78712296 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0936 2 -51.0980 3 -51.0927 4 -51.0960 5 -51.1099 6 -51.1009 7 -51.0657 8 -51.0797 9 -51.1127 10 -51.0640 11 -51.0705 12 -51.0673 13 -51.1012 14 -50.9663 15 -51.0470 16 -51.0682 17 -51.0765 18 -51.0537 19 -50.9679 20 -51.0980 21 -51.0777 22 -51.0744 23 -51.0835 24 -51.1069 25 -51.0939 26 -51.0985 27 -51.0930 28 -51.0956 29 -51.1099 30 -51.1017 31 -51.0666 32 -51.0789 33 -51.1133 34 -51.0651 35 -51.0706 36 -51.0665 37 -51.1021 38 -50.9691 39 -51.0463 40 -51.0675 41 -51.0778 42 -51.0541 43 -50.9665 44 -51.0981 45 -51.0777 46 -51.0739 47 -51.0820 48 -51.1069 49 -51.1025 50 -51.0987 51 -51.0862 52 -51.0872 53 -51.1123 54 -51.0805 55 -51.0406 56 -51.0600 57 -51.1080 58 -51.0107 59 -50.9205 60 -51.0666 61 -51.0888 62 -51.0474 63 -50.9229 64 -51.0937 65 -51.0823 66 -51.0690 67 -51.0539 68 -51.1088 69 -51.0815 70 -51.0880 71 -51.0909 72 -51.1070 73 -51.1018 74 -51.0989 75 -51.0867 76 -51.0881 77 -51.1116 78 -51.0816 79 -51.0417 80 -51.0597 81 -51.1079 82 -51.0133 83 -50.9187 84 -51.0655 85 -51.0891 86 -51.0475 87 -50.9216 88 -51.0931 89 -51.0830 90 -51.0696 91 -51.0525 92 -51.1077 93 -51.0823 94 -51.0881 95 -51.0902 96 -51.1062 97 -51.1062 98 -51.0904 99 -51.0882 100 -51.0825 101 -51.1078 102 -51.0528 103 -51.0697 104 -51.0830 105 -51.0932 106 -50.9221 107 -51.0481 108 -51.0888 109 -51.0658 110 -50.9185 111 -51.0117 112 -51.1078 113 -51.0598 114 -51.0418 115 -51.0811 116 -51.1116 117 -51.0881 118 -51.0867 119 -51.0988 120 -51.1018 121 -51.1070 122 -51.0912 123 -51.0879 124 -51.0815 125 -51.1089 126 -51.0544 127 -51.0689 128 -51.0822 129 -51.0940 130 -50.9241 131 -51.0474 132 -51.0885 133 -51.0670 134 -50.9202 135 -51.0099 136 -51.1079 137 -51.0599 138 -51.0405 139 -51.0802 140 -51.1122 141 -51.0872 142 -51.0861 143 -51.0987 144 -51.1026 145 -51.1069 146 -51.0823 147 -51.0740 148 -51.0778 149 -51.0983 150 -50.9673 151 -51.0543 152 -51.0775 153 -51.0679 154 -51.0462 155 -50.9677 156 -51.1019 157 -51.0668 158 -51.0714 159 -51.0645 160 -51.1133 161 -51.0790 162 -51.0664 163 -51.1016 164 -51.1100 165 -51.0957 166 -51.0929 167 -51.0985 168 -51.0940 169 -51.1069 170 -51.0840 171 -51.0743 172 -51.0777 173 -51.0983 174 -50.9696 175 -51.0536 176 -51.0763 177 -51.0687 178 -51.0466 179 -50.9655 180 -51.1012 181 -51.0674 182 -51.0708 183 -51.0637 184 -51.1126 185 -51.0796 186 -51.0656 187 -51.1006 188 -51.1099 189 -51.0959 190 -51.0926 191 -51.0982 192 -51.0939 E-fermi : 5.9159 XC(G=0): -11.4179 alpha+bet :-13.7398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5327 2.00000 2 -27.5264 2.00000 3 -27.5093 2.00000 4 -27.5041 2.00000 5 -27.4969 2.00000 6 -27.4877 2.00000 7 -27.4840 2.00000 8 -27.4783 2.00000 9 -27.4760 2.00000 10 -27.4530 2.00000 11 -27.4521 2.00000 12 -27.4515 2.00000 13 -27.4467 2.00000 14 -27.4430 2.00000 15 -27.4424 2.00000 16 -27.4368 2.00000 17 -27.4359 2.00000 18 -27.4342 2.00000 19 -27.4316 2.00000 20 -27.4297 2.00000 21 -27.4295 2.00000 22 -27.4284 2.00000 23 -27.4245 2.00000 24 -27.4218 2.00000 25 -27.4214 2.00000 26 -27.4191 2.00000 27 -27.4177 2.00000 28 -27.4176 2.00000 29 -27.4171 2.00000 30 -27.4087 2.00000 31 -27.4080 2.00000 32 -27.4068 2.00000 33 -27.4068 2.00000 34 -27.4029 2.00000 35 -27.4025 2.00000 36 -27.4005 2.00000 37 -27.3977 2.00000 38 -27.3968 2.00000 39 -27.3961 2.00000 40 -27.3944 2.00000 41 -27.3928 2.00000 42 -27.3924 2.00000 43 -27.3919 2.00000 44 -27.3832 2.00000 45 -27.3823 2.00000 46 -27.3817 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0.54129 5.09946 0.000189 -0.000843 -0.009722 69.88052 0.81225 10.21088 -0.000722 -0.001225 -0.010378 74.52622 1.14302 15.30015 0.002045 -0.000778 -0.011099 37.26797 1.89775 20.38592 0.000601 -0.001277 -0.009105 13.99651 0.48265 5.09305 0.002184 -0.001652 -0.010456 18.64319 1.00726 10.17698 0.003396 0.004411 -0.009878 23.30002 1.45017 15.26959 -0.001212 -0.000958 -0.007692 41.91879 1.81510 20.38616 -0.000512 -0.001208 -0.009215 18.63374 3.12992 5.02546 0.000031 -0.000325 -0.006712 23.16917 1.37670 10.14855 -0.000138 -0.007714 -0.004790 27.94866 1.73456 15.29884 -0.000973 -0.000519 -0.009491 46.57858 1.60903 20.37655 0.002298 -0.000606 -0.009816 23.27613 2.68056 5.01336 0.004760 0.002106 -0.003902 27.95060 2.11286 10.11835 -0.006224 -0.002186 -0.008165 32.60237 1.89850 15.27952 0.000084 -0.000090 -0.008664 51.24415 4.22039 20.36497 0.000688 0.000167 -0.009505 27.95372 2.40375 5.07027 -0.001101 0.001484 -0.008381 32.59500 2.07809 10.18799 0.000489 0.000303 -0.010694 37.25990 1.92014 15.28538 -0.000526 -0.000950 -0.008860 55.90928 3.97304 20.37985 -0.000571 0.001086 -0.007485 32.61561 2.27761 5.08875 0.001221 0.000879 -0.009492 37.26888 2.05431 10.18912 -0.000332 -0.000104 -0.009750 41.91638 1.83433 15.29549 -0.001195 -0.000919 -0.008862 60.56677 3.83147 20.38017 0.000473 0.000490 -0.010632 37.27776 2.24130 5.09798 0.000168 0.001233 -0.009510 41.92938 1.97427 10.20983 -0.000866 0.000569 -0.009972 46.57517 1.64315 15.29954 0.002203 0.000571 -0.010951 65.21759 3.80138 20.38517 0.000268 0.000769 -0.009715 41.94490 2.29912 5.09217 0.001743 0.001756 -0.010378 46.59372 1.77856 10.17614 0.002561 -0.005041 -0.009477 51.24987 1.33518 15.26912 -0.001260 0.000153 -0.008056 69.86867 3.88341 20.38558 -0.000430 0.000535 -0.009425 46.58292 2.56568 5.02617 -0.000746 0.000870 -0.006846 51.11924 1.40752 10.14861 -0.000864 0.007049 -0.003936 55.89859 3.96616 15.29718 -0.000927 -0.000332 -0.009374 74.52892 4.08978 20.37686 0.002116 0.000180 -0.009865 51.22720 3.01789 5.01371 0.004333 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67.53927 3.73500 13.60005 -0.001162 0.000971 0.010143 72.19646 3.97191 18.69792 0.000662 0.001371 0.007162 ----------------------------------------------------------------------------------- total drift: -0.000608 -0.004319 -0.007988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75150794 eV energy without entropy= -1495.89396804 energy(sigma->0) = -1495.78712296 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.1023: real time 2.1009 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.7847: real time 0.8242 FEWALD: cpu time 0.0169: real time 0.0169 real space projection operators: total allocation : 316226.39 KBytes max/ min on nodes : 4953.52 4928.20 ORTHCH: cpu time 23.9798: real time 23.9727 LOOP+: cpu time 6252.6582: real time 6253.1583 --------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.3948: real time 0.4176 SETDIJ: cpu time 1.6618: real time 1.6610 EDDAV: cpu time 225.9007: real time 225.8003 DOS: cpu time 0.0663: real time 0.0663 CHARGE: cpu time 10.7200: real time 10.7145 MIXING: cpu time 0.0265: real time 0.0265 -------------------------------------------- LOOP: cpu time 238.7705: real time 238.6865 eigenvalue-minimisations : 20286 total energy-change (2. order) : 0.1688596E-02 (-0.2366404E-01) number of electron 1920.0000047 magnetization augmentation part 904.6653968 magnetization Broyden mixing: rms(total) = 0.88765E-02 rms(broyden)= 0.88762E-02 rms(prec ) = 0.90939E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49156312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57685801 PAW double counting = 199270.02615975 -199822.15646079 entropy T*S EENTRO = 0.14235609 eigenvalues EBANDS = -27923.52931271 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.74981843 eV energy without entropy = -1495.89217452 energy(sigma->0) = -1495.78540746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.3855: real time 0.3854 SETDIJ: cpu time 1.6467: real time 1.6458 EDDIAG: cpu time 39.8940: real time 39.8777 RMM-DIIS: cpu time 83.1957: real time 83.1581 ORTHCH: cpu time 11.2915: real time 11.2916 DOS: cpu time 0.0661: real time 0.0661 CHARGE: cpu time 9.6323: real time 9.6259 MIXING: cpu time 0.0608: real time 0.0608 -------------------------------------------- LOOP: cpu time 146.1724: real time 146.1114 eigenvalue-minimisations : 18764 total energy-change (2. order) :-0.2719417E-02 (-0.2847632E-02) number of electron 1920.0000047 magnetization augmentation part 904.6651584 magnetization Broyden mixing: rms(total) = 0.46137E-02 rms(broyden)= 0.46134E-02 rms(prec ) = 0.55030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8159 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49780536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57712043 PAW double counting = 199270.20136604 -199822.33044101 entropy T*S EENTRO = 0.14241654 eigenvalues EBANDS = -27923.52733883 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75253785 eV energy without entropy = -1495.89495439 energy(sigma->0) = -1495.78814199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.4129: real time 0.4128 SETDIJ: cpu time 1.7702: real time 1.7694 EDDIAG: cpu time 40.7807: real time 40.7639 RMM-DIIS: cpu time 122.1346: real time 122.0774 ORTHCH: cpu time 11.3212: real time 11.3197 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.6443: real time 9.6383 MIXING: cpu time 0.0585: real time 0.0585 -------------------------------------------- LOOP: cpu time 186.1885: real time 186.1059 eigenvalue-minimisations : 27520 total energy-change (2. order) : 0.9809420E-04 (-0.2818443E-03) number of electron 1920.0000047 magnetization augmentation part 904.6652602 magnetization Broyden mixing: rms(total) = 0.80765E-02 rms(broyden)= 0.80762E-02 rms(prec ) = 0.11056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5747 0.8878 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49714225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57697962 PAW double counting = 199270.11639066 -199822.24566747 entropy T*S EENTRO = 0.14216897 eigenvalues EBANDS = -27923.52731362 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75243976 eV energy without entropy = -1495.89460872 energy(sigma->0) = -1495.78798200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.3870: real time 0.3869 SETDIJ: cpu time 1.6607: real time 1.6599 EDDIAG: cpu time 39.9822: real time 39.9647 RMM-DIIS: cpu time 90.6085: real time 90.5693 ORTHCH: cpu time 11.3342: real time 11.3337 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.6383: real time 9.6320 MIXING: cpu time 0.0620: real time 0.0620 -------------------------------------------- LOOP: cpu time 153.7382: real time 153.6737 eigenvalue-minimisations : 20388 total energy-change (2. order) : 0.1095430E-03 (-0.1638597E-04) number of electron 1920.0000047 magnetization augmentation part 904.6651523 magnetization Broyden mixing: rms(total) = 0.32565E-02 rms(broyden)= 0.32560E-02 rms(prec ) = 0.40488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4767 0.7195 0.4839 0.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49582675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57703403 PAW double counting = 199270.10070213 -199822.22970067 entropy T*S EENTRO = 0.14240844 eigenvalues EBANDS = -27923.52909173 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75233021 eV energy without entropy = -1495.89473865 energy(sigma->0) = -1495.78793232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: cpu time 0.3909: real time 0.3907 SETDIJ: cpu time 1.6391: real time 1.6382 EDDIAG: cpu time 39.8653: real time 39.8482 RMM-DIIS: cpu time 99.0809: real time 99.0340 ORTHCH: cpu time 11.3160: real time 11.3155 DOS: cpu time 0.0665: real time 0.0665 CHARGE: cpu time 9.6640: real time 9.6577 MIXING: cpu time 0.0606: real time 0.0606 -------------------------------------------- LOOP: cpu time 162.0832: real time 162.0114 eigenvalue-minimisations : 22117 total energy-change (2. order) : 0.1722976E-05 (-0.1064854E-04) number of electron 1920.0000047 magnetization augmentation part 904.6651457 magnetization Broyden mixing: rms(total) = 0.25098E-02 rms(broyden)= 0.25094E-02 rms(prec ) = 0.26953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 1.1831 1.1831 0.2455 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49707785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57699302 PAW double counting = 199270.07688599 -199822.20593813 entropy T*S EENTRO = 0.14234392 eigenvalues EBANDS = -27923.52767978 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75232849 eV energy without entropy = -1495.89467241 energy(sigma->0) = -1495.78791447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- POTLOK: cpu time 0.3850: real time 0.3849 SETDIJ: cpu time 1.6446: real time 1.6438 EDDIAG: cpu time 39.9887: real time 39.9723 RMM-DIIS: cpu time 81.7115: real time 81.6744 ORTHCH: cpu time 11.3262: real time 11.3256 DOS: cpu time 0.0654: real time 0.0654 CHARGE: cpu time 9.6727: real time 9.6657 MIXING: cpu time 0.0674: real time 0.0674 -------------------------------------------- LOOP: cpu time 144.8615: real time 144.7995 eigenvalue-minimisations : 18343 total energy-change (2. order) :-0.3632187E-05 (-0.2833702E-05) number of electron 1920.0000047 magnetization augmentation part 904.6651592 magnetization Broyden mixing: rms(total) = 0.21068E-02 rms(broyden)= 0.21063E-02 rms(prec ) = 0.24769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7974 1.6056 1.6056 0.3392 0.2339 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49582333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57690182 PAW double counting = 199270.00951225 -199822.13857909 entropy T*S EENTRO = 0.14234214 eigenvalues EBANDS = -27923.52883025 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75233212 eV energy without entropy = -1495.89467426 energy(sigma->0) = -1495.78791766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- POTLOK: cpu time 0.3902: real time 0.3901 SETDIJ: cpu time 1.6395: real time 1.6386 EDDIAG: cpu time 39.8722: real time 39.8554 RMM-DIIS: cpu time 77.3774: real time 77.3409 ORTHCH: cpu time 11.3438: real time 11.3430 DOS: cpu time 0.0645: real time 0.0645 CHARGE: cpu time 9.6529: real time 9.6464 MIXING: cpu time 0.0651: real time 0.0651 -------------------------------------------- LOOP: cpu time 140.4057: real time 140.3440 eigenvalue-minimisations : 17178 total energy-change (2. order) : 0.2549583E-05 (-0.2754413E-05) number of electron 1920.0000047 magnetization augmentation part 904.6652046 magnetization Broyden mixing: rms(total) = 0.91526E-03 rms(broyden)= 0.91407E-03 rms(prec ) = 0.12730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 1.7712 1.6540 0.7533 0.1945 0.2592 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49354064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57678587 PAW double counting = 199269.91223413 -199822.04139707 entropy T*S EENTRO = 0.14234664 eigenvalues EBANDS = -27923.53090285 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75232957 eV energy without entropy = -1495.89467621 energy(sigma->0) = -1495.78791623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- POTLOK: cpu time 0.3939: real time 0.3938 SETDIJ: cpu time 1.6452: real time 1.6443 EDDIAG: cpu time 40.0134: real time 39.9972 RMM-DIIS: cpu time 80.6826: real time 80.6483 ORTHCH: cpu time 11.4925: real time 11.4919 DOS: cpu time 0.0663: real time 0.0662 CHARGE: cpu time 10.4674: real time 10.4610 MIXING: cpu time 0.0641: real time 0.0641 -------------------------------------------- LOOP: cpu time 144.8253: real time 144.7668 eigenvalue-minimisations : 18077 total energy-change (2. order) :-0.9898795E-06 (-0.1737449E-05) number of electron 1920.0000047 magnetization augmentation part 904.6652093 magnetization Broyden mixing: rms(total) = 0.12041E-02 rms(broyden)= 0.12032E-02 rms(prec ) = 0.15521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 2.1142 1.1549 1.1549 0.2638 0.2638 0.1942 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49424040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57678721 PAW double counting = 199269.87162655 -199822.00080564 entropy T*S EENTRO = 0.14235718 eigenvalues EBANDS = -27923.53019980 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75233056 eV energy without entropy = -1495.89468774 energy(sigma->0) = -1495.78791986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- POTLOK: cpu time 0.3929: real time 0.3928 SETDIJ: cpu time 1.6405: real time 1.6396 EDDIAG: cpu time 39.9453: real time 39.9299 RMM-DIIS: cpu time 62.0298: real time 62.0076 ORTHCH: cpu time 11.3163: real time 11.3183 DOS: cpu time 0.0663: real time 0.0663 CHARGE: cpu time 9.6094: real time 9.6036 MIXING: cpu time 0.0763: real time 0.0777 -------------------------------------------- LOOP: cpu time 125.0770: real time 125.0359 eigenvalue-minimisations : 13805 total energy-change (2. order) : 0.2635556E-05 (-0.2864090E-06) number of electron 1920.0000047 magnetization augmentation part 904.6651865 magnetization Broyden mixing: rms(total) = 0.54391E-03 rms(broyden)= 0.54197E-03 rms(prec ) = 0.61974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.1108 1.1543 1.1543 0.3182 0.3182 0.1912 0.2235 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49474878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57682646 PAW double counting = 199269.86424162 -199821.99338490 entropy T*S EENTRO = 0.14235183 eigenvalues EBANDS = -27923.52975850 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75232793 eV energy without entropy = -1495.89467975 energy(sigma->0) = -1495.78791588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- POTLOK: cpu time 0.3951: real time 0.3957 SETDIJ: cpu time 1.6480: real time 1.6483 EDDIAG: cpu time 40.5819: real time 40.5709 RMM-DIIS: cpu time 52.4681: real time 52.4457 ORTHCH: cpu time 11.2928: real time 11.2913 DOS: cpu time 0.0657: real time 0.0657 -------------------------------------------- LOOP: cpu time 106.4515: real time 106.4175 eigenvalue-minimisations : 11680 total energy-change (2. order) : 0.1856824E-06 (-0.1244142E-06) number of electron 1920.0000047 magnetization augmentation part 904.6651865 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.06476529 -Hartree energ DENC = -37695.49498157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57683157 PAW double counting = 199269.86607856 -199821.99522061 entropy T*S EENTRO = 0.14234571 eigenvalues EBANDS = -27923.52952575 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75232774 eV energy without entropy = -1495.89467345 energy(sigma->0) = -1495.78791417 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0936 2 -51.0981 3 -51.0928 4 -51.0960 5 -51.1099 6 -51.1008 7 -51.0657 8 -51.0798 9 -51.1127 10 -51.0640 11 -51.0708 12 -51.0672 13 -51.1013 14 -50.9662 15 -51.0473 16 -51.0681 17 -51.0765 18 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-0.008339 65.22054 0.73158 10.18986 -0.000296 -0.000665 -0.008970 69.86716 3.86730 15.29539 -0.000733 0.000413 -0.008716 32.61735 1.86738 20.38081 0.000311 -0.001292 -0.008253 9.32926 0.54125 5.09899 0.000341 -0.000735 -0.008502 69.88048 0.81219 10.21038 -0.000346 -0.000869 -0.009069 74.52632 1.14299 15.29962 0.001356 -0.000587 -0.009823 37.26799 1.89769 20.38548 0.000422 -0.001094 -0.007712 13.99662 0.48257 5.09254 0.001898 -0.001494 -0.008832 18.64335 1.00747 10.17650 0.003590 0.004460 -0.008135 23.29997 1.45012 15.26922 -0.000776 -0.001152 -0.006915 41.91877 1.81504 20.38571 -0.000027 -0.001155 -0.007867 18.63374 3.12990 5.02514 0.000077 -0.000716 -0.005923 23.16916 1.37633 10.14832 0.000531 -0.007574 -0.004938 27.94861 1.73453 15.29838 -0.000723 -0.000621 -0.007975 46.57870 1.60900 20.37608 0.001445 -0.000771 -0.008120 23.27636 2.68066 5.01317 0.003121 0.001544 -0.004049 27.95030 2.11275 10.11795 -0.004568 -0.001515 -0.007565 32.60238 1.89849 15.27911 0.000025 -0.000107 -0.007509 51.24418 4.22040 20.36451 0.000651 0.000090 -0.007842 27.95367 2.40383 5.06987 -0.000540 0.001478 -0.007561 32.59503 2.07810 10.18748 0.000101 0.000407 -0.008753 37.25988 1.92010 15.28495 -0.000496 -0.000862 -0.007294 55.90925 3.97309 20.37949 -0.000362 0.000951 -0.007258 32.61567 2.27766 5.08829 0.000872 0.000835 -0.008103 37.26886 2.05430 10.18865 -0.000368 -0.000053 -0.008263 41.91632 1.83428 15.29506 -0.000948 -0.000872 -0.007757 60.56680 3.83149 20.37966 0.000345 0.000349 -0.008860 37.27777 2.24136 5.09753 0.000266 0.001142 -0.008384 41.92934 1.97429 10.20935 -0.000549 0.000335 -0.008877 46.57528 1.64317 15.29901 0.001345 0.000442 -0.009336 65.21760 3.80142 20.38470 0.000199 0.000701 -0.008270 41.94499 2.29920 5.09167 0.001260 0.001738 -0.008973 46.59384 1.77832 10.17568 0.002823 -0.004891 -0.007797 51.24981 1.33518 15.26873 -0.000814 0.000524 -0.007093 69.86865 3.88344 20.38513 -0.000095 0.000518 -0.008000 46.58289 2.56572 5.02584 -0.000556 0.001209 -0.006122 51.11920 1.40786 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13.59105 -0.000715 0.001119 0.008783 67.53868 3.83167 18.69864 -0.000249 0.001012 0.008186 58.23973 0.37300 3.39504 0.000178 -0.000028 0.007888 62.88665 3.50853 8.50035 0.000231 0.000669 0.009376 67.53921 3.73505 13.60054 -0.000936 0.001095 0.008387 72.19650 3.97197 18.69827 0.000429 0.001096 0.006818 ----------------------------------------------------------------------------------- total drift: -0.000157 -0.003745 -0.006746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75232774 eV energy without entropy= -1495.89467345 energy(sigma->0) = -1495.78791417 d Force = 0.8250034E-03[ 0.758E-03, 0.892E-03] d Energy = 0.8198020E-03 0.520E-05 d Force = 0.5694274E-01[ 0.553E-01, 0.586E-01] d Ewald = 0.5693384E-01 0.890E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0705: real time 2.0696 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000820 1 .order -0.000825 -0.000892 -0.000758 (g-gl).g = 0.892E-03 g.g = 0.892E-03 gl.gl = 0.000E+00 g(Force) = 0.892E-03 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 4.00000 (harmonic = 6.65018) maximal distance =0.00240289 next E = -1495.754474 (d E = -0.00297) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6814: real time 0.7226 FEWALD: cpu time 0.0168: real time 0.0168 real space projection operators: total allocation : 316221.75 KBytes max/ min on nodes : 4953.52 4929.19 ORTHCH: cpu time 24.5773: real time 24.5728 LOOP+: cpu time 1765.2999: real time 1764.6339 --------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.4031: real time 0.4137 SETDIJ: cpu time 1.6552: real time 1.6542 EDDAV: cpu time 224.2023: real time 224.1048 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.6374: real time 9.6314 MIXING: cpu time 0.0542: real time 0.0542 -------------------------------------------- LOOP: cpu time 236.0188: real time 235.9248 eigenvalue-minimisations : 20061 total energy-change (2. order) : 0.2029259E-01 (-0.2125269E+00) number of electron 1920.0000047 magnetization augmentation part 904.6667554 magnetization Broyden mixing: rms(total) = 0.26684E-01 rms(broyden)= 0.26684E-01 rms(prec ) = 0.27331E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.37204594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57635922 PAW double counting = 199269.86914498 -199821.99828304 entropy T*S EENTRO = 0.14230595 eigenvalues EBANDS = -27923.48058566 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.73203534 eV energy without entropy = -1495.87434129 energy(sigma->0) = -1495.76761183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.3995: real time 0.4000 SETDIJ: cpu time 1.6431: real time 1.6423 EDDIAG: cpu time 39.8569: real time 39.8407 RMM-DIIS: cpu time 83.7519: real time 83.7151 ORTHCH: cpu time 11.2518: real time 11.2506 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.6541: real time 9.6481 MIXING: cpu time 0.0626: real time 0.0626 -------------------------------------------- LOOP: cpu time 146.6848: real time 146.6243 eigenvalue-minimisations : 18767 total energy-change (2. order) :-0.2389071E-01 (-0.2499575E-01) number of electron 1920.0000047 magnetization augmentation part 904.6649854 magnetization Broyden mixing: rms(total) = 0.14203E-01 rms(broyden)= 0.14202E-01 rms(prec ) = 0.16920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8068 0.8068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.40790756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57809022 PAW double counting = 199271.40250288 -199823.52735107 entropy T*S EENTRO = 0.14249524 eigenvalues EBANDS = -27923.47482490 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75592605 eV energy without entropy = -1495.89842129 energy(sigma->0) = -1495.79154986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.4094: real time 0.4090 SETDIJ: cpu time 1.6354: real time 1.6346 EDDIAG: cpu time 39.8066: real time 39.7910 RMM-DIIS: cpu time 121.7435: real time 121.6885 ORTHCH: cpu time 11.2739: real time 11.2731 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.6323: real time 9.6264 MIXING: cpu time 0.0582: real time 0.0582 -------------------------------------------- LOOP: cpu time 184.6243: real time 184.5458 eigenvalue-minimisations : 27408 total energy-change (2. order) : 0.9201500E-03 (-0.2523936E-02) number of electron 1920.0000047 magnetization augmentation part 904.6653393 magnetization Broyden mixing: rms(total) = 0.24265E-01 rms(broyden)= 0.24264E-01 rms(prec ) = 0.33151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5726 0.8822 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.39444950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57706175 PAW double counting = 199271.02507756 -199823.15024482 entropy T*S EENTRO = 0.14174972 eigenvalues EBANDS = -27923.48526975 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75500590 eV energy without entropy = -1495.89675562 energy(sigma->0) = -1495.79044333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.3894: real time 0.3892 SETDIJ: cpu time 1.6391: real time 1.6383 EDDIAG: cpu time 40.4529: real time 40.4375 RMM-DIIS: cpu time 89.9463: real time 89.9061 ORTHCH: cpu time 11.2307: real time 11.2300 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.6404: real time 9.6342 MIXING: cpu time 0.0626: real time 0.0626 -------------------------------------------- LOOP: cpu time 153.4276: real time 153.3640 eigenvalue-minimisations : 20323 total energy-change (2. order) : 0.9882184E-03 (-0.1452232E-03) number of electron 1920.0000047 magnetization augmentation part 904.6649993 magnetization Broyden mixing: rms(total) = 0.98906E-02 rms(broyden)= 0.98901E-02 rms(prec ) = 0.12380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4764 0.7046 0.4971 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.38597229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57696599 PAW double counting = 199270.88012813 -199823.00429533 entropy T*S EENTRO = 0.14247386 eigenvalues EBANDS = -27923.49438718 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75401768 eV energy without entropy = -1495.89649154 energy(sigma->0) = -1495.78963614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: cpu time 0.3987: real time 0.3985 SETDIJ: cpu time 1.6442: real time 1.6433 EDDIAG: cpu time 39.7907: real time 39.7757 RMM-DIIS: cpu time 115.4311: real time 115.3835 ORTHCH: cpu time 11.2297: real time 11.2289 DOS: cpu time 0.0617: real time 0.0617 CHARGE: cpu time 11.8789: real time 11.8719 MIXING: cpu time 0.0705: real time 0.0705 -------------------------------------------- LOOP: cpu time 180.5054: real time 180.4341 eigenvalue-minimisations : 23252 total energy-change (2. order) : 0.1792217E-04 (-0.9742840E-04) number of electron 1920.0000047 magnetization augmentation part 904.6650510 magnetization Broyden mixing: rms(total) = 0.76194E-02 rms(broyden)= 0.76192E-02 rms(prec ) = 0.82163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.1899 1.1899 0.2476 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.38805262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57673526 PAW double counting = 199270.74412901 -199822.86843631 entropy T*S EENTRO = 0.14227474 eigenvalues EBANDS = -27923.49171898 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75399976 eV energy without entropy = -1495.89627450 energy(sigma->0) = -1495.78956844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- POTLOK: cpu time 0.4094: real time 0.4092 SETDIJ: cpu time 1.9059: real time 1.9051 EDDIAG: cpu time 42.0093: real time 41.9935 RMM-DIIS: cpu time 101.1562: real time 101.1126 ORTHCH: cpu time 11.2755: real time 11.2753 DOS: cpu time 0.0655: real time 0.0654 CHARGE: cpu time 9.6565: real time 9.6508 MIXING: cpu time 0.0644: real time 0.0643 -------------------------------------------- LOOP: cpu time 166.5426: real time 166.4762 eigenvalue-minimisations : 22886 total energy-change (2. order) :-0.3456109E-04 (-0.2675453E-04) number of electron 1920.0000047 magnetization augmentation part 904.6651276 magnetization Broyden mixing: rms(total) = 0.64782E-02 rms(broyden)= 0.64780E-02 rms(prec ) = 0.76760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7919 1.5937 1.5937 0.3347 0.2359 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.38050967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57624871 PAW double counting = 199270.32108908 -199822.44541273 entropy T*S EENTRO = 0.14227271 eigenvalues EBANDS = -27923.49879157 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75403432 eV energy without entropy = -1495.89630703 energy(sigma->0) = -1495.78960250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- POTLOK: cpu time 0.3970: real time 0.3967 SETDIJ: cpu time 1.6482: real time 1.6474 EDDIAG: cpu time 39.8214: real time 39.8053 RMM-DIIS: cpu time 95.8269: real time 95.7827 ORTHCH: cpu time 11.2826: real time 11.2824 DOS: cpu time 0.0637: real time 0.0637 CHARGE: cpu time 9.6371: real time 9.6310 MIXING: cpu time 0.0693: real time 0.0693 -------------------------------------------- LOOP: cpu time 158.7461: real time 158.6783 eigenvalue-minimisations : 21618 total energy-change (2. order) : 0.2880627E-04 (-0.2451321E-04) number of electron 1920.0000047 magnetization augmentation part 904.6653397 magnetization Broyden mixing: rms(total) = 0.27202E-02 rms(broyden)= 0.27197E-02 rms(prec ) = 0.38126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8076 1.7069 1.7069 0.7380 0.1941 0.2596 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.36954209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57567454 PAW double counting = 199269.76437425 -199821.88884472 entropy T*S EENTRO = 0.14228605 eigenvalues EBANDS = -27923.50902269 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75400551 eV energy without entropy = -1495.89629157 energy(sigma->0) = -1495.78957703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- POTLOK: cpu time 0.3940: real time 0.4024 SETDIJ: cpu time 1.6385: real time 1.6378 EDDIAG: cpu time 39.9627: real time 39.9471 RMM-DIIS: cpu time 101.4208: real time 101.3776 ORTHCH: cpu time 11.3224: real time 11.3223 DOS: cpu time 0.0662: real time 0.0661 CHARGE: cpu time 9.6379: real time 9.6316 MIXING: cpu time 0.0692: real time 0.0692 -------------------------------------------- LOOP: cpu time 164.5117: real time 164.4543 eigenvalue-minimisations : 22920 total energy-change (2. order) :-0.9867159E-05 (-0.1619981E-04) number of electron 1920.0000047 magnetization augmentation part 904.6653823 magnetization Broyden mixing: rms(total) = 0.36172E-02 rms(broyden)= 0.36168E-02 rms(prec ) = 0.46972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7628 2.0987 1.1570 1.1570 0.2629 0.2629 0.1935 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.37068216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57562533 PAW double counting = 199269.53230127 -199821.65663288 entropy T*S EENTRO = 0.14231860 eigenvalues EBANDS = -27923.50801470 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75401538 eV energy without entropy = -1495.89633398 energy(sigma->0) = -1495.78959503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- POTLOK: cpu time 0.3933: real time 0.3931 SETDIJ: cpu time 1.6434: real time 1.6427 EDDIAG: cpu time 39.9591: real time 39.9429 RMM-DIIS: cpu time 86.0812: real time 86.0422 ORTHCH: cpu time 11.3640: real time 11.3642 DOS: cpu time 0.0660: real time 0.0659 CHARGE: cpu time 9.6562: real time 9.6505 MIXING: cpu time 0.0733: real time 0.0733 -------------------------------------------- LOOP: cpu time 149.2365: real time 149.1748 eigenvalue-minimisations : 19161 total energy-change (2. order) : 0.2376211E-04 (-0.2522652E-05) number of electron 1920.0000047 magnetization augmentation part 904.6653124 magnetization Broyden mixing: rms(total) = 0.17045E-02 rms(broyden)= 0.17038E-02 rms(prec ) = 0.19719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 2.0808 1.1623 1.1623 0.3092 0.3092 0.1904 0.2226 0.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.37270431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57576858 PAW double counting = 199269.47994850 -199821.60402768 entropy T*S EENTRO = 0.14230469 eigenvalues EBANDS = -27923.50635053 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75399162 eV energy without entropy = -1495.89629631 energy(sigma->0) = -1495.78956779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- POTLOK: cpu time 0.4077: real time 0.4075 SETDIJ: cpu time 1.6434: real time 1.6425 EDDIAG: cpu time 39.8242: real time 39.8114 RMM-DIIS: cpu time 78.2595: real time 78.2249 ORTHCH: cpu time 11.2774: real time 11.2789 DOS: cpu time 0.0655: real time 0.0655 CHARGE: cpu time 9.6067: real time 9.6007 MIXING: cpu time 0.0748: real time 0.0748 -------------------------------------------- LOOP: cpu time 141.1591: real time 141.1062 eigenvalue-minimisations : 17525 total energy-change (2. order) : 0.1344510E-05 (-0.1709298E-05) number of electron 1920.0000047 magnetization augmentation part 904.6652918 magnetization Broyden mixing: rms(total) = 0.10226E-02 rms(broyden)= 0.10215E-02 rms(prec ) = 0.11308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7026 1.9768 1.2343 1.2343 0.7257 0.2788 0.2380 0.2380 0.1894 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.37374803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57580493 PAW double counting = 199269.48960668 -199821.61364028 entropy T*S EENTRO = 0.14228721 eigenvalues EBANDS = -27923.50536993 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75399027 eV energy without entropy = -1495.89627749 energy(sigma->0) = -1495.78956208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- POTLOK: cpu time 0.3904: real time 0.3903 SETDIJ: cpu time 1.6434: real time 1.6424 EDDIAG: cpu time 39.9453: real time 39.9296 RMM-DIIS: cpu time 71.2136: real time 71.1825 ORTHCH: cpu time 11.2885: real time 11.2899 DOS: cpu time 0.0630: real time 0.0630 -------------------------------------------- LOOP: cpu time 124.5443: real time 124.4978 eigenvalue-minimisations : 15978 total energy-change (2. order) : 0.5046313E-06 (-0.6147043E-06) number of electron 1920.0000047 magnetization augmentation part 904.6652918 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.21584049 -Hartree energ DENC = -37695.37504478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57586521 PAW double counting = 199269.51483732 -199821.63877905 entropy T*S EENTRO = 0.14228684 eigenvalues EBANDS = -27923.50422446 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75398977 eV energy without entropy = -1495.89627660 energy(sigma->0) = -1495.78956148 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0939 2 -51.0982 3 -51.0929 4 -51.0962 5 -51.1100 6 -51.1007 7 -51.0657 8 -51.0798 9 -51.1127 10 -51.0636 11 -51.0716 12 -51.0673 13 -51.1015 14 -50.9657 15 -51.0484 16 -51.0676 17 -51.0768 18 -51.0533 19 -50.9670 20 -51.0983 21 -51.0778 22 -51.0746 23 -51.0835 24 -51.1068 25 -51.0941 26 -51.0987 27 -51.0932 28 -51.0958 29 -51.1101 30 -51.1016 31 -51.0664 32 -51.0789 33 -51.1133 34 -51.0648 35 -51.0717 36 -51.0666 37 -51.1024 38 -50.9685 39 -51.0476 40 -51.0670 41 -51.0781 42 -51.0537 43 -50.9654 44 -51.0983 45 -51.0779 46 -51.0743 47 -51.0821 48 -51.1069 49 -51.1025 50 -51.0987 51 -51.0862 52 -51.0871 53 -51.1122 54 -51.0808 55 -51.0407 56 -51.0601 57 -51.1078 58 -51.0101 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FORLOC: cpu time 1.0461: real time 1.0457 FORNL : cpu time 43.0426: real time 43.0238 STRESS: cpu time 129.9523: real time 129.8915 FORCOR: cpu time 1.3404: real time 1.3400 FORHAR: cpu time 1.0716: real time 1.0711 MIXING: cpu time 0.0434: real time 0.0434 OFIELD: cpu time 0.0002: real time 0.0002 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12097.78270 12097.78270 12097.78270 Ewald -50349.47307-52110.51803-51800.07857 -0.00036 1.94072 47.09172 Hartree 13000.71652 12288.39843 12406.25746 0.04901 0.75021 22.43398 E(xc) -9041.47682 -9043.52486 -9043.30824 -0.00032 0.00228 0.04621 Local 11444.71193 13663.63319 13266.35249 -0.11538 -2.39541 -64.45704 n-local -4519.35118 -4590.69652 -4589.53077 -0.02024 0.11954 1.35722 augment 9688.27615 9811.34759 9801.17569 0.03537 -0.15148 -2.32086 Kinetic 17676.59485 17895.71495 17870.07786 0.04347 -0.20409 -4.95405 Fock 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3.62199 10.18672 -0.001948 -0.000649 -0.002702 65.21019 3.78256 15.28353 -0.000463 -0.000079 -0.003586 2.33955 1.80587 0.85075 0.000887 -0.000634 0.002738 62.89738 1.97129 5.95521 0.000340 -0.000088 0.005122 67.55085 2.19003 11.05280 -0.001145 0.000230 0.005294 72.19301 2.47612 16.16102 0.000688 0.000709 0.002346 6.99342 1.89210 0.85828 0.000291 -0.000656 0.003855 11.66562 1.95720 5.95820 0.001233 -0.000472 0.005628 16.32390 2.29298 11.08005 0.002138 0.002061 0.003371 76.86496 2.72870 16.18115 -0.000342 0.001124 0.002173 11.64460 1.86623 0.86234 0.000010 -0.000550 0.004337 16.34569 1.76349 5.94515 -0.000704 -0.001094 0.002570 20.94287 2.63904 11.22818 0.002462 0.003938 -0.002868 25.62721 3.08788 16.17944 -0.001770 0.000191 0.002967 16.29814 1.71658 0.85337 0.000748 -0.000754 0.002088 20.91741 1.42214 6.01401 -0.002639 -0.002032 0.001742 25.71852 3.66584 11.03084 -0.000826 0.001386 0.006261 30.27943 3.31580 16.14988 0.000273 -0.000595 0.003236 20.95868 1.46460 0.87084 0.001463 -0.000446 0.003451 25.63801 1.08310 5.92809 0.000579 0.001694 0.006546 30.27432 3.59592 11.05358 -0.001815 -0.000094 0.003320 34.93294 3.39396 16.14392 -0.000208 -0.000951 0.004497 25.62616 1.17248 0.85293 -0.001189 -0.000087 0.004047 30.29040 0.89534 5.94278 0.001066 0.000123 0.002518 34.93334 3.55458 11.04657 -0.000043 -0.000989 0.003961 39.58807 3.36040 16.15135 -0.000647 -0.001146 0.003800 30.28925 0.97780 0.84938 0.001486 0.000970 0.003158 34.94529 0.81109 5.95513 0.000390 0.000163 0.004097 39.59972 3.51104 11.05368 -0.001499 -0.000425 0.004554 44.24248 3.22416 16.16144 0.000979 -0.000658 0.002444 34.94291 0.89195 0.85717 0.000073 0.000776 0.003376 39.61383 0.82454 5.95839 0.001230 0.000775 0.004751 44.27398 3.40724 11.07993 0.002000 -0.001881 0.003619 48.91434 2.97072 16.18070 -0.000104 -0.001251 0.002741 39.59416 0.91748 0.86194 0.000143 0.000708 0.003790 44.29305 1.01632 5.94477 -0.001000 0.001860 0.002672 48.89260 3.06172 11.22830 0.001618 -0.004468 -0.002353 53.57746 2.61264 16.17829 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18.61708 2.54169 12.76142 -0.000616 0.000837 -0.006378 79.19756 2.92171 17.81959 -0.000704 -0.000420 -0.003782 13.97635 1.85605 2.54119 -0.000103 -0.000377 -0.003754 18.53689 2.20849 7.66087 0.001837 0.000816 -0.006190 23.33717 2.87993 12.67638 0.003608 -0.002807 -0.001945 27.95784 3.17352 17.83746 -0.000637 -0.000502 -0.002101 18.62788 1.62988 2.51118 0.001926 0.000396 -0.002841 23.31237 1.18201 7.46111 -0.001723 0.004325 0.001845 27.91098 3.22292 12.74593 0.001240 -0.001868 -0.002774 32.61114 3.32438 17.82825 0.000436 -0.000753 -0.004057 23.29067 1.27297 2.50833 0.000539 0.001052 -0.002603 27.93031 0.83654 7.60917 -0.001754 0.002552 -0.003088 32.59026 3.41842 12.73128 -0.001031 -0.000602 -0.004694 37.26201 3.35088 17.83278 -0.000317 -0.001010 -0.003139 27.96224 1.01917 2.52768 -0.000654 0.000989 -0.002035 32.60464 0.73305 7.63598 0.001118 0.000425 -0.004073 37.25887 3.43295 12.73464 -0.000186 -0.000827 -0.004093 41.91558 3.26512 17.84014 -0.000995 -0.000537 -0.003320 32.61661 0.88311 2.53834 0.000421 0.000787 -0.004138 37.27075 0.68987 7.64308 0.000469 0.000477 -0.003567 41.91401 3.34817 12.74690 -0.000663 -0.000044 -0.002687 46.57882 3.07073 17.83611 0.001766 -0.000121 -0.004098 37.27190 0.84957 2.54590 0.000196 0.000681 -0.003563 41.92998 0.64822 7.63640 0.001430 0.000525 -0.003663 46.56665 3.16043 12.76173 -0.001199 -0.001328 -0.007125 51.24628 2.77895 17.81857 -0.001129 -0.000120 -0.003788 41.92590 0.92578 2.54051 0.000124 0.000577 -0.003953 46.48779 0.57774 7.65994 0.000598 -0.001070 -0.006096 51.28774 2.82059 12.67536 0.002760 0.002046 -0.001436 55.90718 2.52627 17.83598 -0.000694 0.000464 -0.002218 46.57811 1.15165 2.51153 0.001417 0.000043 -0.002667 51.26261 1.59985 7.46172 -0.002409 -0.003407 0.002736 55.85942 2.47872 12.74493 0.001236 0.001344 -0.002498 60.56087 2.37602 17.82740 0.000035 0.000444 -0.004362 51.24168 1.51072 2.50923 0.000408 -0.000546 -0.002690 55.88194 1.94673 7.60989 -0.002209 -0.001534 -0.002936 60.54028 2.28349 12.73160 -0.001453 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2.46626 8.51584 -0.003343 0.005212 0.002992 30.25936 1.94253 13.60015 0.000176 -0.001563 0.004174 34.93790 1.89918 18.69596 0.000408 -0.000615 0.004157 25.62928 2.60031 3.39186 0.001185 0.000282 0.005103 30.27512 2.26958 8.48170 -0.000777 0.000892 0.005531 34.92654 2.00252 13.59356 -0.000756 -0.001448 0.005005 39.58853 1.86933 18.70057 0.000396 -0.000564 0.004135 30.28842 2.40909 3.39583 -0.000358 0.000647 0.004831 34.93536 2.19004 8.50253 0.000618 -0.000196 0.003946 39.58862 1.96612 13.60274 -0.000039 -0.001094 0.003949 44.24629 1.72766 18.69971 -0.000360 -0.000935 0.006556 34.94469 2.32353 3.40609 0.000234 0.000237 0.003870 39.60908 2.16591 8.50370 0.001792 -0.000454 0.002772 44.25104 1.83945 13.62068 -0.001540 -0.001243 0.004947 48.91108 1.48110 18.71513 -0.000747 -0.000827 0.003262 39.60253 2.34419 3.41207 0.000090 -0.000057 0.004055 44.25547 2.13171 8.57199 -0.000586 -0.000090 0.005555 48.92804 1.56268 13.67652 0.001724 0.000192 0.005623 53.57641 4.09177 18.70352 0.001466 0.000816 0.003399 44.25669 2.50578 3.39385 0.000555 0.000492 0.002885 49.03654 2.86423 8.54190 -0.003020 0.007600 0.005445 53.57161 1.11257 13.66574 -0.000323 0.001631 0.003947 58.23693 3.88516 18.69402 -0.001614 0.001046 0.003556 48.90570 2.78961 3.42232 -0.000649 0.001915 0.004447 53.56181 3.23142 8.51482 -0.003482 -0.004924 0.003403 58.20893 3.75850 13.59852 -0.000490 0.001950 0.004274 62.88764 3.80208 18.69485 0.000060 0.000504 0.004014 53.58012 3.09691 3.39229 0.000689 -0.000138 0.005347 58.22662 3.42794 8.48106 -0.000830 -0.000393 0.005456 62.87670 3.69946 13.59250 -0.000764 0.000845 0.005099 67.53860 3.83183 18.70002 0.000694 0.000525 0.003752 58.23978 0.37302 3.39630 -0.000387 -0.000479 0.005508 62.88668 3.50864 8.50195 0.000361 0.000321 0.004273 67.53905 3.73519 13.60201 -0.000382 0.001106 0.003560 72.19659 3.97217 18.69930 -0.000371 0.000911 0.006410 ----------------------------------------------------------------------------------- total drift: 0.000409 -0.003631 -0.006880 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75398977 eV energy without entropy= -1495.89627660 energy(sigma->0) = -1495.78956148 d Force = 0.1671370E-02[ 0.107E-02, 0.227E-02] d Energy = 0.1662027E-02 0.934E-05 d Force = 0.1510677E+00[ 0.136E+00, 0.166E+00] d Ewald = 0.1510752E+00-0.753E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0833: real time 2.0821 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6839: real time 0.7015 FEWALD: cpu time 0.0167: real time 0.0167 real space projection operators: total allocation : 316205.16 KBytes max/ min on nodes : 4954.36 4929.75 ORTHCH: cpu time 23.9105: real time 23.9070 LOOP+: cpu time 2022.1288: real time 2021.3359 --------------------------------------- Iteration 4( 1) --------------------------------------- POTLOK: cpu time 0.3943: real time 0.4154 SETDIJ: cpu time 1.6583: real time 1.6575 EDDAV: cpu time 219.7177: real time 219.6247 DOS: cpu time 0.0647: real time 0.0647 CHARGE: cpu time 9.6460: real time 9.6398 MIXING: cpu time 0.0624: real time 0.0624 -------------------------------------------- LOOP: cpu time 231.5437: real time 231.4647 eigenvalue-minimisations : 19566 total energy-change (2. order) : 0.8745267E-01 (-0.8497048E+00) number of electron 1920.0000047 magnetization augmentation part 904.6708376 magnetization Broyden mixing: rms(total) = 0.53194E-01 rms(broyden)= 0.53193E-01 rms(prec ) = 0.54469E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.22730227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57706389 PAW double counting = 199269.53146171 -199821.65532170 entropy T*S EENTRO = 0.14211086 eigenvalues EBANDS = -27923.35269342 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.66653760 eV energy without entropy = -1495.80864846 energy(sigma->0) = -1495.70206532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- POTLOK: cpu time 0.3920: real time 0.3919 SETDIJ: cpu time 1.6422: real time 1.6415 EDDIAG: cpu time 39.8817: real time 39.8669 RMM-DIIS: cpu time 83.2732: real time 83.2345 ORTHCH: cpu time 11.3300: real time 11.3315 DOS: cpu time 0.0632: real time 0.0632 CHARGE: cpu time 9.6466: real time 9.6401 MIXING: cpu time 0.0612: real time 0.0612 -------------------------------------------- LOOP: cpu time 146.2901: real time 146.2308 eigenvalue-minimisations : 18766 total energy-change (2. order) :-0.9487565E-01 (-0.9925951E-01) number of electron 1920.0000047 magnetization augmentation part 904.6648985 magnetization Broyden mixing: rms(total) = 0.27997E-01 rms(broyden)= 0.27996E-01 rms(prec ) = 0.33341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8107 0.8107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.34632802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58311050 PAW double counting = 199275.55129080 -199827.66276734 entropy T*S EENTRO = 0.14244725 eigenvalues EBANDS = -27923.34730977 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.76141325 eV energy without entropy = -1495.90386050 energy(sigma->0) = -1495.79702506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- POTLOK: cpu time 0.3973: real time 0.3971 SETDIJ: cpu time 1.6401: real time 1.6393 EDDIAG: cpu time 39.9684: real time 39.9522 RMM-DIIS: cpu time 122.0815: real time 122.0267 ORTHCH: cpu time 11.2573: real time 11.2670 DOS: cpu time 0.0633: real time 0.0633 CHARGE: cpu time 9.5554: real time 9.5534 MIXING: cpu time 0.0565: real time 0.0565 -------------------------------------------- LOOP: cpu time 185.0199: real time 184.9555 eigenvalue-minimisations : 27458 total energy-change (2. order) : 0.3667319E-02 (-0.1004140E-01) number of electron 1920.0000047 magnetization augmentation part 904.6656377 magnetization Broyden mixing: rms(total) = 0.48419E-01 rms(broyden)= 0.48418E-01 rms(prec ) = 0.66185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5714 0.8805 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.29689172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57997305 PAW double counting = 199274.40408475 -199826.51481669 entropy T*S EENTRO = 0.14105837 eigenvalues EBANDS = -27923.38929700 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75774593 eV energy without entropy = -1495.89880430 energy(sigma->0) = -1495.79301052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- POTLOK: cpu time 0.3870: real time 0.3868 SETDIJ: cpu time 1.6476: real time 1.6467 EDDIAG: cpu time 39.8744: real time 39.8605 RMM-DIIS: cpu time 89.8731: real time 89.8321 ORTHCH: cpu time 11.4741: real time 11.4771 DOS: cpu time 0.0642: real time 0.0642 CHARGE: cpu time 10.6556: real time 10.6494 MIXING: cpu time 0.0703: real time 0.0703 -------------------------------------------- LOOP: cpu time 154.0465: real time 153.9871 eigenvalue-minimisations : 20288 total energy-change (2. order) : 0.3940254E-02 (-0.5747230E-03) number of electron 1920.0000047 magnetization augmentation part 904.6649934 magnetization Broyden mixing: rms(total) = 0.19615E-01 rms(broyden)= 0.19614E-01 rms(prec ) = 0.24431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4773 0.6748 0.5295 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.27416442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57931787 PAW double counting = 199273.84468775 -199825.95279994 entropy T*S EENTRO = 0.14240764 eigenvalues EBANDS = -27923.41139789 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75380568 eV energy without entropy = -1495.89621331 energy(sigma->0) = -1495.78940759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- POTLOK: cpu time 0.3955: real time 0.3954 SETDIJ: cpu time 1.6579: real time 1.6571 EDDIAG: cpu time 39.8191: real time 39.8025 RMM-DIIS: cpu time 103.0930: real time 103.0491 ORTHCH: cpu time 11.2783: real time 11.2803 DOS: cpu time 0.0664: real time 0.0664 CHARGE: cpu time 9.6996: real time 9.6931 MIXING: cpu time 0.0612: real time 0.0612 -------------------------------------------- LOOP: cpu time 166.0708: real time 166.0050 eigenvalue-minimisations : 23314 total energy-change (2. order) : 0.4139208E-04 (-0.3912259E-03) number of electron 1920.0000047 magnetization augmentation part 904.6651489 magnetization Broyden mixing: rms(total) = 0.15432E-01 rms(broyden)= 0.15431E-01 rms(prec ) = 0.16665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 1.2001 1.2001 0.2440 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.27571075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57869753 PAW double counting = 199273.39664222 -199825.50472300 entropy T*S EENTRO = 0.14203032 eigenvalues EBANDS = -27923.40884394 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75376428 eV energy without entropy = -1495.89579461 energy(sigma->0) = -1495.78927187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- POTLOK: cpu time 0.3905: real time 0.3904 SETDIJ: cpu time 1.6580: real time 1.6573 EDDIAG: cpu time 39.9972: real time 39.9820 RMM-DIIS: cpu time 101.2782: real time 101.2303 ORTHCH: cpu time 11.3395: real time 11.3416 DOS: cpu time 0.0665: real time 0.0665 CHARGE: cpu time 9.6992: real time 9.6930 MIXING: cpu time 0.0642: real time 0.0642 -------------------------------------------- LOOP: cpu time 164.4935: real time 164.4254 eigenvalue-minimisations : 22849 total energy-change (2. order) :-0.1326964E-03 (-0.1061170E-03) number of electron 1920.0000047 magnetization augmentation part 904.6654611 magnetization Broyden mixing: rms(total) = 0.12896E-01 rms(broyden)= 0.12896E-01 rms(prec ) = 0.15218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7926 1.5938 1.5938 0.3395 0.2342 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.25377992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57730758 PAW double counting = 199271.91688484 -199824.02402471 entropy T*S EENTRO = 0.14203987 eigenvalues EBANDS = -27923.43046796 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75389698 eV energy without entropy = -1495.89593685 energy(sigma->0) = -1495.78940695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- POTLOK: cpu time 0.3899: real time 0.3898 SETDIJ: cpu time 1.6446: real time 1.6439 EDDIAG: cpu time 39.8846: real time 39.8698 RMM-DIIS: cpu time 95.8434: real time 95.8043 ORTHCH: cpu time 11.3101: real time 11.3134 DOS: cpu time 0.0624: real time 0.0624 CHARGE: cpu time 9.6750: real time 9.6684 MIXING: cpu time 0.0647: real time 0.0647 -------------------------------------------- LOOP: cpu time 158.8747: real time 158.8166 eigenvalue-minimisations : 21646 total energy-change (2. order) : 0.1157977E-03 (-0.1019431E-03) number of electron 1920.0000047 magnetization augmentation part 904.6659965 magnetization Broyden mixing: rms(total) = 0.53837E-02 rms(broyden)= 0.53832E-02 rms(prec ) = 0.74494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8111 1.7054 1.7054 0.7621 0.1944 0.2606 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.22679161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57583002 PAW double counting = 199270.09744512 -199822.20354642 entropy T*S EENTRO = 0.14205354 eigenvalues EBANDS = -27923.45691516 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75378118 eV energy without entropy = -1495.89583472 energy(sigma->0) = -1495.78929457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- POTLOK: cpu time 0.4051: real time 0.4050 SETDIJ: cpu time 1.6432: real time 1.6422 EDDIAG: cpu time 40.0266: real time 40.0110 RMM-DIIS: cpu time 101.9727: real time 101.9262 ORTHCH: cpu time 11.3021: real time 11.3039 DOS: cpu time 0.0662: real time 0.0661 CHARGE: cpu time 9.6721: real time 9.6660 MIXING: cpu time 0.0714: real time 0.0713 -------------------------------------------- LOOP: cpu time 165.1594: real time 165.0917 eigenvalue-minimisations : 22956 total energy-change (2. order) :-0.3890559E-04 (-0.6345449E-04) number of electron 1920.0000047 magnetization augmentation part 904.6661052 magnetization Broyden mixing: rms(total) = 0.72315E-02 rms(broyden)= 0.72313E-02 rms(prec ) = 0.92608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7635 2.0977 1.1586 1.1586 0.2632 0.2632 0.1945 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.22899072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57571197 PAW double counting = 199269.32548442 -199821.43047302 entropy T*S EENTRO = 0.14212736 eigenvalues EBANDS = -27923.45582343 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75382009 eV energy without entropy = -1495.89594745 energy(sigma->0) = -1495.78935193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- POTLOK: cpu time 0.3970: real time 0.3967 SETDIJ: cpu time 1.6395: real time 1.6386 EDDIAG: cpu time 40.0069: real time 39.9918 RMM-DIIS: cpu time 88.0446: real time 88.0585 ORTHCH: cpu time 11.3253: real time 11.3304 DOS: cpu time 0.0643: real time 0.0643 CHARGE: cpu time 9.6516: real time 9.6455 MIXING: cpu time 0.0684: real time 0.0684 -------------------------------------------- LOOP: cpu time 151.1976: real time 151.1942 eigenvalue-minimisations : 19870 total energy-change (2. order) : 0.9654980E-04 (-0.1030552E-04) number of electron 1920.0000047 magnetization augmentation part 904.6659573 magnetization Broyden mixing: rms(total) = 0.33147E-02 rms(broyden)= 0.33143E-02 rms(prec ) = 0.37209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 2.0764 1.1617 1.1617 0.3226 0.3226 0.1915 0.2249 0.2249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.23386833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57604630 PAW double counting = 199269.16953442 -199821.27371483 entropy T*S EENTRO = 0.14209178 eigenvalues EBANDS = -27923.45195618 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75372354 eV energy without entropy = -1495.89581532 energy(sigma->0) = -1495.78924648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- POTLOK: cpu time 0.3932: real time 0.4011 SETDIJ: cpu time 1.6414: real time 1.6405 EDDIAG: cpu time 39.8536: real time 39.8397 RMM-DIIS: cpu time 80.7114: real time 80.6758 ORTHCH: cpu time 11.2791: real time 11.2816 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.7541: real time 9.7482 MIXING: cpu time 0.0712: real time 0.0712 -------------------------------------------- LOOP: cpu time 143.7704: real time 143.7243 eigenvalue-minimisations : 18062 total energy-change (2. order) : 0.3726600E-05 (-0.7162755E-05) number of electron 1920.0000047 magnetization augmentation part 904.6659078 magnetization Broyden mixing: rms(total) = 0.20501E-02 rms(broyden)= 0.20495E-02 rms(prec ) = 0.22623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 1.9574 1.2528 1.2528 0.7613 0.2742 0.2406 0.2406 0.1912 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.23659208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57614880 PAW double counting = 199269.20662956 -199821.31067362 entropy T*S EENTRO = 0.14205679 eigenvalues EBANDS = -27923.44943258 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75371981 eV energy without entropy = -1495.89577660 energy(sigma->0) = -1495.78923401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- POTLOK: cpu time 0.3898: real time 0.4045 SETDIJ: cpu time 1.6518: real time 1.6510 EDDIAG: cpu time 40.2682: real time 40.2550 RMM-DIIS: cpu time 82.9543: real time 82.9173 ORTHCH: cpu time 11.2844: real time 11.2874 DOS: cpu time 0.0667: real time 0.0666 CHARGE: cpu time 9.7336: real time 9.7276 MIXING: cpu time 0.0770: real time 0.0770 -------------------------------------------- LOOP: cpu time 146.4257: real time 146.3863 eigenvalue-minimisations : 18289 total energy-change (2. order) : 0.1787383E-05 (-0.2860893E-05) number of electron 1920.0000047 magnetization augmentation part 904.6658415 magnetization Broyden mixing: rms(total) = 0.11324E-02 rms(broyden)= 0.11314E-02 rms(prec ) = 0.13309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7109 1.8558 1.4508 1.4508 0.8752 0.3065 0.3065 0.2383 0.2306 0.1903 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.24028546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57634240 PAW double counting = 199269.30048243 -199821.40424832 entropy T*S EENTRO = 0.14206005 eigenvalues EBANDS = -27923.44621244 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75371802 eV energy without entropy = -1495.89577807 energy(sigma->0) = -1495.78923304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- POTLOK: cpu time 0.4003: real time 0.4002 SETDIJ: cpu time 1.6538: real time 1.6531 EDDIAG: cpu time 40.1610: real time 40.1461 RMM-DIIS: cpu time 79.5815: real time 79.5472 ORTHCH: cpu time 11.3124: real time 11.3148 DOS: cpu time 0.0676: real time 0.0676 CHARGE: cpu time 9.7218: real time 9.7156 MIXING: cpu time 0.0770: real time 0.0770 -------------------------------------------- LOOP: cpu time 142.9754: real time 142.9216 eigenvalue-minimisations : 17558 total energy-change (2. order) : 0.1503504E-06 (-0.1223595E-05) number of electron 1920.0000047 magnetization augmentation part 904.6657946 magnetization Broyden mixing: rms(total) = 0.86220E-03 rms(broyden)= 0.86091E-03 rms(prec ) = 0.10248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7750 1.9531 1.9531 1.5184 0.9104 0.7927 0.2950 0.2546 0.2546 0.2113 0.1955 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.24243710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57646823 PAW double counting = 199269.34934799 -199821.45288639 entropy T*S EENTRO = 0.14206499 eigenvalues EBANDS = -27923.44441892 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75371787 eV energy without entropy = -1495.89578286 energy(sigma->0) = -1495.78923412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- POTLOK: cpu time 0.3888: real time 0.3887 SETDIJ: cpu time 1.6522: real time 1.6514 EDDIAG: cpu time 39.9715: real time 39.9569 RMM-DIIS: cpu time 72.2774: real time 72.2452 ORTHCH: cpu time 11.2948: real time 11.2981 DOS: cpu time 0.0645: real time 0.0645 -------------------------------------------- LOOP: cpu time 125.6492: real time 125.6048 eigenvalue-minimisations : 16206 total energy-change (2. order) :-0.4504691E-06 (-0.5928934E-06) number of electron 1920.0000047 magnetization augmentation part 904.6657946 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.42876631 -Hartree energ DENC = -37695.24425424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57655198 PAW double counting = 199269.35304175 -199821.45630215 entropy T*S EENTRO = 0.14204904 eigenvalues EBANDS = -27923.44294801 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75371832 eV energy without entropy = -1495.89576736 energy(sigma->0) = -1495.78923058 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0941 2 -51.0985 3 -51.0931 4 -51.0962 5 -51.1101 6 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----------------------------------------------------------------------------------- 27.95940 1.72523 20.37758 0.002462 -0.000206 -0.004483 60.56817 0.50494 5.08561 -0.002278 -0.002199 0.004015 65.22042 0.73118 10.18529 -0.001381 0.001585 0.005483 69.86667 3.86742 15.29101 0.003108 0.000563 0.003576 32.61760 1.86679 20.37654 -0.002817 0.000017 0.004698 9.32934 0.54088 5.09477 0.001430 0.000018 0.002210 69.88017 0.81166 10.20588 0.003709 0.003154 0.001761 74.52721 1.14265 15.29480 -0.004670 0.000953 0.003803 37.26826 1.89713 20.38153 -0.001142 0.000297 0.004089 13.99757 0.48185 5.08800 -0.003054 -0.001178 0.005521 18.64483 1.00939 10.17222 0.004158 0.004671 0.007450 23.29944 1.44971 15.26588 0.002630 -0.003741 -0.000281 41.91854 1.81451 20.38171 0.004695 -0.000359 0.004367 18.63376 3.12976 5.02222 0.001246 -0.004361 -0.000236 23.16910 1.37298 10.14624 0.007208 -0.006599 -0.005960 27.94819 1.73431 15.29426 0.001219 -0.000324 0.004339 46.57969 1.60874 20.37182 -0.006339 -0.001883 0.006326 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0.002441 0.003365 0.001816 69.86846 3.88367 20.38104 0.003678 0.000903 0.004365 46.58256 2.56610 5.02287 0.002805 0.003868 -0.000850 51.11882 1.41092 10.14671 0.007250 0.006514 -0.007259 55.89814 3.96600 15.29266 0.000910 0.001066 0.004357 74.52994 4.08986 20.37210 -0.005372 0.001974 0.005851 51.22929 3.01720 5.01204 -0.010438 0.003390 -0.009422 55.89955 3.58649 10.11434 0.010319 -0.003536 -0.003573 60.55229 3.80299 15.27467 0.000016 0.000085 0.002725 79.19517 1.47963 20.36130 0.001019 0.000008 0.007288 55.90432 0.37880 5.06691 0.005079 -0.002319 0.002226 60.54692 3.62182 10.18330 -0.005091 -0.000614 0.010928 65.21000 3.78266 15.28063 -0.000244 -0.000431 0.006169 2.33925 1.80576 0.85383 0.003754 -0.000675 -0.009191 62.89771 1.97128 5.95805 -0.000909 0.000025 -0.002537 67.55105 2.19048 11.05557 -0.003806 -0.001714 -0.001619 72.19286 2.47636 16.16418 0.002843 0.000567 -0.010618 6.99348 1.89203 0.86108 0.000217 -0.001645 -0.004413 11.66555 1.95717 5.96100 0.003855 -0.001363 -0.000383 16.32324 2.29398 11.08344 0.008806 -0.000107 -0.009194 76.86462 2.72896 16.18363 0.000669 0.001195 -0.008046 11.64464 1.86622 0.86506 0.000250 -0.001616 -0.003433 16.34567 1.76362 5.94719 -0.002229 -0.003794 -0.004420 20.94425 2.64042 11.23177 -0.000147 0.002536 -0.026854 25.62736 3.08778 16.18192 -0.005809 0.000885 -0.005775 16.29822 1.71631 0.85697 0.001135 -0.000165 -0.013878 20.91649 1.42053 6.01592 -0.001962 0.003251 -0.005721 25.71924 3.66605 11.03304 -0.006023 0.002249 0.003437 30.27921 3.31553 16.15246 0.002028 -0.000088 -0.005465 20.95875 1.46429 0.87354 0.003409 0.000541 -0.004898 25.63763 1.08334 5.93122 0.003951 0.002861 -0.000351 30.27330 3.59608 11.05594 0.001008 -0.001317 -0.004069 34.93297 3.39375 16.14685 -0.000430 -0.001265 -0.004224 25.62639 1.17246 0.85563 -0.003994 -0.000302 -0.002279 30.29085 0.89553 5.94564 0.000046 -0.000518 -0.008362 34.93335 3.55438 11.04973 -0.000035 -0.001335 -0.006226 39.58814 3.36007 16.15427 -0.001998 -0.001214 -0.005059 30.28911 0.97792 0.85218 0.004186 0.001465 -0.006846 34.94565 0.81117 5.95806 -0.000628 0.000270 -0.005010 39.60001 3.51077 11.05626 -0.005213 0.000240 -0.002148 44.24233 3.22394 16.16456 0.003547 -0.000305 -0.010331 34.94319 0.89212 0.86003 -0.001813 0.001132 -0.006708 39.61384 0.82481 5.96109 0.003525 0.000683 -0.002420 44.27300 3.40630 11.08312 0.010282 0.000006 -0.007697 48.91397 2.97034 16.18309 0.001645 -0.000969 -0.006186 39.59413 0.91755 0.86467 0.000694 0.001055 -0.005305 44.29301 1.01632 5.94656 -0.002740 0.004710 -0.001996 48.89390 3.06025 11.23185 -0.002871 -0.003499 -0.025662 53.57759 2.61275 16.18079 -0.006203 -0.001207 -0.005657 44.24776 1.06720 0.85618 0.000871 -0.000732 -0.010862 48.86743 1.36143 6.01555 -0.003305 -0.001549 -0.005635 53.67007 2.03163 11.03158 -0.007245 -0.001085 0.001289 58.22919 2.38575 16.15089 0.000997 -0.000204 -0.004648 48.90875 1.31803 0.87373 0.002567 0.000104 -0.005381 53.58804 1.69776 5.93213 0.005027 -0.000738 -0.001066 58.22424 2.10173 11.05447 0.002297 0.001367 -0.004108 62.88303 2.30848 16.14593 -0.000064 0.000807 -0.005228 53.57696 1.61040 0.85688 -0.005006 0.001397 -0.004139 58.24212 1.88613 5.94536 -0.001425 0.001989 -0.008239 62.88453 2.14600 11.04896 -0.001406 0.000096 -0.005387 67.53836 2.34173 16.15344 -0.002371 0.001431 -0.004883 4.66726 1.89881 2.53678 0.003698 -0.000637 0.006378 65.22249 2.09448 7.64105 0.000939 -0.001880 0.006919 69.86475 2.35414 12.74506 0.000782 -0.001565 0.005574 74.52976 2.62936 17.83370 0.003948 -0.000991 0.002593 9.32269 1.93275 2.54415 0.000283 -0.001027 0.005977 13.98194 2.13809 7.63532 -0.003787 -0.001670 0.003471 18.61775 2.54172 12.75809 -0.005767 0.002139 0.001112 79.19751 2.92146 17.81695 -0.001753 0.000308 0.003912 13.97646 1.85590 2.53856 -0.001436 -0.000471 0.004508 18.53614 2.20857 7.65868 0.008334 0.001662 -0.003440 23.33805 2.87822 12.67432 0.004542 0.001969 0.005827 27.95783 3.17318 17.83381 -0.001306 0.000312 0.013814 18.62774 1.62982 2.50873 0.005943 0.001289 0.006077 23.31111 1.18348 7.45772 0.001819 0.003087 0.023150 27.91111 3.22291 12.74410 0.002423 -0.004792 0.002443 32.61103 3.32422 17.82546 0.001402 -0.001073 0.005119 23.29105 1.27327 2.50587 -0.000376 0.001262 0.006902 27.93114 0.83766 7.60573 -0.009031 0.000815 0.010128 32.59039 3.41816 12.72849 -0.003466 -0.000293 0.003401 37.26203 3.35069 17.83002 -0.000510 -0.001565 0.006204 27.96238 1.01930 2.52458 -0.002939 0.001515 0.011170 32.60445 0.73337 7.63329 0.004172 -0.000201 0.004296 37.25845 3.43277 12.73200 0.001577 -0.001447 0.003511 41.91569 3.26494 17.83733 -0.002999 -0.000779 0.006581 32.61652 0.88326 2.53541 0.001766 0.001410 0.005089 37.27076 0.68998 7.63981 0.001107 0.000589 0.007510 41.91348 3.34790 12.74410 0.001427 0.001005 0.008111 46.57860 3.07042 17.83332 0.005072 0.001272 0.003708 37.27184 0.84965 2.54295 0.000551 0.001136 0.006784 41.93104 0.64823 7.63414 -0.001794 0.001044 0.002221 46.56713 3.16037 12.75873 -0.006176 -0.002615 -0.001878 51.24623 2.77902 17.81617 -0.002630 -0.000448 0.002415 41.92614 0.92603 2.53781 -0.001108 0.000343 0.004458 46.48712 0.57767 7.65766 0.005083 -0.002343 -0.002882 51.28863 2.82212 12.67345 0.002561 -0.002784 0.006401 55.90721 2.52660 17.83241 -0.001459 -0.000691 0.013955 46.57808 1.15175 2.50892 0.004136 -0.000403 0.007383 51.26134 1.59852 7.45822 0.000223 -0.001729 0.025831 55.85943 2.47861 12.74283 0.003414 0.004022 0.004767 60.56077 2.37605 17.82445 0.000259 0.001177 0.004942 51.24197 1.51052 2.50677 -0.000565 -0.000114 0.006427 55.88269 1.94579 7.60665 -0.009868 0.000829 0.008835 60.54023 2.28372 12.72880 -0.003779 0.000494 0.001305 65.21201 2.34994 17.82947 0.000101 0.001537 0.003947 55.91409 1.76351 2.52596 -0.005549 0.000480 0.010299 60.55590 2.04968 7.63480 0.004785 0.000538 0.001680 65.20912 2.26934 12.73234 0.000325 0.000129 0.002860 69.86643 2.43485 17.83685 -0.004140 0.000997 0.005644 6.99580 0.45871 3.40985 -0.000992 -0.000159 -0.006113 11.65911 0.61790 8.50678 0.004745 0.002242 -0.011563 72.20231 3.86108 13.62320 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-0.000192 -0.002091 34.93552 2.18985 8.50536 0.000897 0.000547 -0.004817 39.58838 1.96579 13.60563 0.000901 -0.001195 -0.005165 44.24655 1.72731 18.70193 -0.002049 -0.000573 0.004902 34.94477 2.32362 3.40875 0.000514 0.000220 -0.004125 39.60900 2.16582 8.50684 0.004588 -0.000501 -0.009949 44.25144 1.83915 13.62331 -0.006037 -0.001518 -0.001250 48.91110 1.48092 18.71794 -0.001921 -0.001211 -0.007293 39.60253 2.34420 3.41460 0.000480 -0.000186 -0.002937 44.25706 2.13242 8.57428 -0.009900 -0.003774 0.002018 48.92660 1.56205 13.67752 0.011652 0.003746 0.009536 53.57575 4.09190 18.70644 0.007272 0.001188 -0.006944 44.25695 2.50587 3.39673 -0.000130 0.000607 -0.007949 49.03656 2.86653 8.54319 -0.007130 0.006884 0.007039 53.57178 1.11269 13.66764 -0.002070 0.003590 0.000602 58.23716 3.88549 18.69664 -0.004924 0.000771 -0.004476 48.90604 2.78998 3.42454 -0.003152 0.003271 0.000069 53.56075 3.23016 8.51756 -0.003117 -0.005380 -0.005745 58.20838 3.75912 13.60150 0.001980 0.001782 -0.004654 62.88750 3.80238 18.69753 0.000671 0.000030 -0.003934 53.57941 3.09732 3.39546 0.006009 -0.002276 -0.003335 58.22682 3.42824 8.48408 -0.003720 -0.002674 -0.001524 62.87646 3.69980 13.59542 -0.000728 0.000637 -0.003320 67.53845 3.83214 18.70279 0.002045 -0.000297 -0.004568 58.23988 0.37307 3.39882 -0.001677 -0.001504 0.000671 62.88673 3.50887 8.50513 0.001288 -0.000310 -0.006622 67.53871 3.73547 13.60494 0.000423 0.001497 -0.005930 72.19678 3.97257 18.70138 -0.001546 0.000269 0.004996 ----------------------------------------------------------------------------------- total drift: 0.005121 0.001628 -0.001972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75371832 eV energy without entropy= -1495.89576736 energy(sigma->0) = -1495.78923058 d Force =-0.3115839E-03[-0.276E-02, 0.214E-02] d Energy =-0.2714427E-03-0.401E-04 d Force = 0.2128425E+00[ 0.153E+00, 0.272E+00] d Ewald = 0.2129258E+00-0.833E-04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0805: real time 2.0807 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6853: real time 0.7019 FEWALD: cpu time 0.0168: real time 0.0168 real space projection operators: total allocation : 316214.44 KBytes max/ min on nodes : 4953.80 4928.62 ORTHCH: cpu time 24.0188: real time 24.0165 LOOP+: cpu time 2296.7401: real time 2295.9571 --------------------------------------- Iteration 5( 1) --------------------------------------- POTLOK: cpu time 0.4123: real time 0.4301 SETDIJ: cpu time 1.6602: real time 1.6814 EDDAV: cpu time 219.3513: real time 219.2789 DOS: cpu time 0.0638: real time 0.0637 CHARGE: cpu time 10.9684: real time 10.9616 MIXING: cpu time 0.0608: real time 0.0608 -------------------------------------------- LOOP: cpu time 232.5171: real time 232.4768 eigenvalue-minimisations : 19521 total energy-change (2. order) : 0.2698409E-01 (-0.2697432E+00) number of electron 1920.0000047 magnetization augmentation part 904.6656154 magnetization Broyden mixing: rms(total) = 0.30219E-01 rms(broyden)= 0.30218E-01 rms(prec ) = 0.30942E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.36514652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57839950 PAW double counting = 199269.32460007 -199821.42764939 entropy T*S EENTRO = 0.14219618 eigenvalues EBANDS = -27923.40262104 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.72673379 eV energy without entropy = -1495.86892997 energy(sigma->0) = -1495.76228283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- POTLOK: cpu time 0.4010: real time 0.4008 SETDIJ: cpu time 1.6497: real time 1.6489 EDDIAG: cpu time 42.0159: real time 42.0028 RMM-DIIS: cpu time 83.1980: real time 83.1648 ORTHCH: cpu time 11.2995: real time 11.3028 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.6474: real time 9.6412 MIXING: cpu time 0.0633: real time 0.0633 -------------------------------------------- LOOP: cpu time 148.3406: real time 148.2904 eigenvalue-minimisations : 18767 total energy-change (2. order) :-0.3018924E-01 (-0.3157854E-01) number of electron 1920.0000047 magnetization augmentation part 904.6647770 magnetization Broyden mixing: rms(total) = 0.16176E-01 rms(broyden)= 0.16175E-01 rms(prec ) = 0.19162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8045 0.8045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.33947406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57737940 PAW double counting = 199270.91400000 -199823.02718238 entropy T*S EENTRO = 0.14198603 eigenvalues EBANDS = -27923.44711944 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75692303 eV energy without entropy = -1495.89890906 energy(sigma->0) = -1495.79241953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- POTLOK: cpu time 0.3983: real time 0.3983 SETDIJ: cpu time 1.6455: real time 1.6447 EDDIAG: cpu time 39.9450: real time 39.9318 RMM-DIIS: cpu time 121.9593: real time 121.9066 ORTHCH: cpu time 11.5352: real time 11.5388 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.6398: real time 9.6341 MIXING: cpu time 0.0651: real time 0.0651 -------------------------------------------- LOOP: cpu time 185.2535: real time 185.1845 eigenvalue-minimisations : 27411 total energy-change (2. order) : 0.1170681E-02 (-0.3222053E-02) number of electron 1920.0000047 magnetization augmentation part 904.6648708 magnetization Broyden mixing: rms(total) = 0.27313E-01 rms(broyden)= 0.27312E-01 rms(prec ) = 0.37023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5737 0.8818 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.31360730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57628022 PAW double counting = 199270.70974983 -199822.82415904 entropy T*S EENTRO = 0.14278863 eigenvalues EBANDS = -27923.47029211 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75575235 eV energy without entropy = -1495.89854097 energy(sigma->0) = -1495.79144950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- POTLOK: cpu time 0.3898: real time 0.4023 SETDIJ: cpu time 1.6502: real time 1.6492 EDDIAG: cpu time 39.9613: real time 39.9487 RMM-DIIS: cpu time 89.4357: real time 89.3955 ORTHCH: cpu time 11.3429: real time 11.3462 DOS: cpu time 0.0656: real time 0.0656 CHARGE: cpu time 9.6825: real time 9.6758 MIXING: cpu time 0.0677: real time 0.0677 -------------------------------------------- LOOP: cpu time 152.5958: real time 152.5511 eigenvalue-minimisations : 20184 total energy-change (2. order) : 0.1252421E-02 (-0.1863501E-03) number of electron 1920.0000047 magnetization augmentation part 904.6653077 magnetization Broyden mixing: rms(total) = 0.11183E-01 rms(broyden)= 0.11182E-01 rms(prec ) = 0.14111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4773 0.7043 0.4983 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.30799467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57559397 PAW double counting = 199270.43726012 -199822.55319256 entropy T*S EENTRO = 0.14199311 eigenvalues EBANDS = -27923.47164731 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75449992 eV energy without entropy = -1495.89649303 energy(sigma->0) = -1495.78999820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- POTLOK: cpu time 0.5065: real time 0.5063 SETDIJ: cpu time 1.6484: real time 1.6475 EDDIAG: cpu time 39.8569: real time 39.8422 RMM-DIIS: cpu time 103.7636: real time 103.7180 ORTHCH: cpu time 11.2895: real time 11.2927 DOS: cpu time 0.0640: real time 0.0640 CHARGE: cpu time 9.6925: real time 9.6868 MIXING: cpu time 0.0621: real time 0.0621 -------------------------------------------- LOOP: cpu time 166.8836: real time 166.8196 eigenvalue-minimisations : 23279 total energy-change (2. order) : 0.2350693E-04 (-0.1258186E-03) number of electron 1920.0000047 magnetization augmentation part 904.6653178 magnetization Broyden mixing: rms(total) = 0.85961E-02 rms(broyden)= 0.85958E-02 rms(prec ) = 0.92933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 1.1861 1.1861 0.2476 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.30202542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57566512 PAW double counting = 199270.33314044 -199822.44900078 entropy T*S EENTRO = 0.14222739 eigenvalues EBANDS = -27923.47797060 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75447642 eV energy without entropy = -1495.89670381 energy(sigma->0) = -1495.79003326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- POTLOK: cpu time 0.3902: real time 0.3900 SETDIJ: cpu time 1.6481: real time 1.6473 EDDIAG: cpu time 39.8574: real time 39.8429 RMM-DIIS: cpu time 100.9458: real time 100.9012 ORTHCH: cpu time 11.8824: real time 11.8863 DOS: cpu time 0.0663: real time 0.0662 CHARGE: cpu time 11.2716: real time 11.2653 MIXING: cpu time 0.0684: real time 0.0684 -------------------------------------------- LOOP: cpu time 166.1302: real time 166.0677 eigenvalue-minimisations : 22867 total energy-change (2. order) :-0.4262151E-04 (-0.3452124E-04) number of electron 1920.0000047 magnetization augmentation part 904.6653608 magnetization Broyden mixing: rms(total) = 0.73273E-02 rms(broyden)= 0.73271E-02 rms(prec ) = 0.86604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7875 1.5827 1.5827 0.3341 0.2366 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.30464433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57587126 PAW double counting = 199269.96083276 -199822.07681595 entropy T*S EENTRO = 0.14222654 eigenvalues EBANDS = -27923.47547674 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75451904 eV energy without entropy = -1495.89674558 energy(sigma->0) = -1495.79007567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- POTLOK: cpu time 0.4242: real time 0.4241 SETDIJ: cpu time 1.7899: real time 1.7890 EDDIAG: cpu time 43.4772: real time 43.4617 RMM-DIIS: cpu time 96.3199: real time 96.2760 ORTHCH: cpu time 11.3171: real time 11.3205 DOS: cpu time 0.0656: real time 0.0655 CHARGE: cpu time 9.6773: real time 9.6714 MIXING: cpu time 0.0661: real time 0.0662 -------------------------------------------- LOOP: cpu time 163.1373: real time 163.0742 eigenvalue-minimisations : 21600 total energy-change (2. order) : 0.3919730E-04 (-0.3113618E-04) number of electron 1920.0000047 magnetization augmentation part 904.6652590 magnetization Broyden mixing: rms(total) = 0.30012E-02 rms(broyden)= 0.30006E-02 rms(prec ) = 0.42107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8067 1.7002 1.7002 0.7440 0.1941 0.2598 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.30956464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57609881 PAW double counting = 199269.53456583 -199821.65051823 entropy T*S EENTRO = 0.14221335 eigenvalues EBANDS = -27923.47076237 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75447984 eV energy without entropy = -1495.89669319 energy(sigma->0) = -1495.79003318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- POTLOK: cpu time 0.4128: real time 0.4126 SETDIJ: cpu time 1.6538: real time 1.6529 EDDIAG: cpu time 39.8361: real time 39.8216 RMM-DIIS: cpu time 101.3997: real time 101.3531 ORTHCH: cpu time 11.3017: real time 11.3034 DOS: cpu time 0.0643: real time 0.0643 CHARGE: cpu time 9.6782: real time 9.6725 MIXING: cpu time 0.0670: real time 0.0670 -------------------------------------------- LOOP: cpu time 164.4135: real time 164.3474 eigenvalue-minimisations : 22937 total energy-change (2. order) :-0.1369769E-04 (-0.2032422E-04) number of electron 1920.0000047 magnetization augmentation part 904.6653081 magnetization Broyden mixing: rms(total) = 0.40841E-02 rms(broyden)= 0.40838E-02 rms(prec ) = 0.53330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7614 2.0813 1.1614 1.1614 0.2621 0.2621 0.1933 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.30423249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57593977 PAW double counting = 199269.36782460 -199821.48398202 entropy T*S EENTRO = 0.14217615 eigenvalues EBANDS = -27923.47570696 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75449354 eV energy without entropy = -1495.89666969 energy(sigma->0) = -1495.79003758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- POTLOK: cpu time 0.4016: real time 0.4015 SETDIJ: cpu time 1.6457: real time 1.6448 EDDIAG: cpu time 39.8449: real time 39.8307 RMM-DIIS: cpu time 88.3080: real time 88.2690 ORTHCH: cpu time 11.2851: real time 11.2884 DOS: cpu time 0.0624: real time 0.0624 CHARGE: cpu time 9.6539: real time 9.6482 MIXING: cpu time 0.0708: real time 0.0708 -------------------------------------------- LOOP: cpu time 151.2724: real time 151.2158 eigenvalue-minimisations : 19828 total energy-change (2. order) : 0.3034889E-04 (-0.3154872E-05) number of electron 1920.0000047 magnetization augmentation part 904.6654019 magnetization Broyden mixing: rms(total) = 0.19089E-02 rms(broyden)= 0.19083E-02 rms(prec ) = 0.21986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.0660 1.1656 1.1656 0.3084 0.3084 0.1906 0.2228 0.2228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.30089503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57572732 PAW double counting = 199269.32882273 -199821.44524225 entropy T*S EENTRO = 0.14219243 eigenvalues EBANDS = -27923.47855581 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75446319 eV energy without entropy = -1495.89665562 energy(sigma->0) = -1495.79001130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- POTLOK: cpu time 0.3944: real time 0.3942 SETDIJ: cpu time 1.6510: real time 1.6502 EDDIAG: cpu time 39.9195: real time 39.9047 RMM-DIIS: cpu time 78.9720: real time 78.9355 ORTHCH: cpu time 11.3305: real time 11.3332 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.6909: real time 9.6846 MIXING: cpu time 0.0708: real time 0.0708 -------------------------------------------- LOOP: cpu time 142.0949: real time 142.0391 eigenvalue-minimisations : 17761 total energy-change (2. order) : 0.1653942E-05 (-0.2150957E-05) number of electron 1920.0000047 magnetization augmentation part 904.6654231 magnetization Broyden mixing: rms(total) = 0.11493E-02 rms(broyden)= 0.11483E-02 rms(prec ) = 0.12706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 1.9618 1.2319 1.2319 0.7183 0.2789 0.2371 0.2371 0.1893 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.30004251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57570649 PAW double counting = 199269.33320099 -199821.44964384 entropy T*S EENTRO = 0.14221230 eigenvalues EBANDS = -27923.47938239 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75446154 eV energy without entropy = -1495.89667384 energy(sigma->0) = -1495.79001461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 11) --------------------------------------- POTLOK: cpu time 0.3934: real time 0.3933 SETDIJ: cpu time 1.6453: real time 1.6441 EDDIAG: cpu time 39.8646: real time 39.8507 RMM-DIIS: cpu time 74.3070: real time 74.2744 ORTHCH: cpu time 11.3226: real time 11.3250 DOS: cpu time 0.0658: real time 0.0658 -------------------------------------------- LOOP: cpu time 127.5988: real time 127.5535 eigenvalue-minimisations : 16538 total energy-change (2. order) : 0.6344635E-06 (-0.8025087E-06) number of electron 1920.0000047 magnetization augmentation part 904.6654231 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.32342221 -Hartree energ DENC = -37695.29952390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57569519 PAW double counting = 199269.34343376 -199821.45990216 entropy T*S EENTRO = 0.14221326 eigenvalues EBANDS = -27923.47986448 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75446090 eV energy without entropy = -1495.89667416 energy(sigma->0) = -1495.79001422 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the 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-.229E-03 -.415E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 27.95951 1.72545 20.37889 0.001190 -0.000680 -0.005885 60.56800 0.50507 5.08723 -0.001336 -0.001677 -0.001149 65.22047 0.73133 10.18701 -0.000929 0.000619 0.000067 69.86685 3.86737 15.29265 0.001899 0.000500 -0.001167 32.61751 1.86701 20.37814 -0.001761 -0.000535 -0.000182 9.32931 0.54102 5.09635 0.001093 -0.000263 -0.001968 69.88029 0.81186 10.20757 0.002528 0.001714 -0.002629 74.52687 1.14278 15.29661 -0.002575 0.000369 -0.001428 37.26816 1.89734 20.38302 -0.000622 -0.000298 -0.000545 13.99721 0.48212 5.08971 -0.000788 -0.001314 0.000126 18.64427 1.00867 10.17383 0.003917 0.004807 0.001341 23.29964 1.44986 15.26714 0.001318 -0.002762 -0.002825 41.91863 1.81471 20.38322 0.003032 -0.000739 -0.000341 18.63375 3.12981 5.02332 0.000673 -0.002952 -0.002495 23.16913 1.37424 10.14702 0.004256 -0.007179 -0.005645 27.94835 1.73439 15.29581 0.000494 -0.000415 -0.000058 46.57932 1.60884 20.37342 -0.003288 -0.001563 0.000823 23.27765 2.68123 5.01212 -0.005384 -0.001620 -0.006659 27.94861 2.11216 10.11574 0.005637 0.001919 -0.004839 32.60240 1.89847 15.27676 -0.000780 -0.000185 -0.001223 51.24437 4.22044 20.36193 0.000518 -0.000334 0.001790 27.95337 2.40423 5.06759 0.003033 0.001166 -0.003256 32.59516 2.07818 10.18458 -0.003442 0.001032 0.002536 37.25974 1.91984 15.28255 0.000065 -0.000555 0.000184 55.90910 3.97339 20.37746 0.000934 0.000224 -0.006024 32.61600 2.27790 5.08572 -0.000431 0.000852 -0.000437 37.26877 2.05427 10.18601 -0.000660 -0.000130 0.000224 41.91600 1.83403 15.29266 0.001526 -0.000850 -0.002043 60.56692 3.83163 20.37677 -0.000767 0.000125 0.000239 37.27781 2.24170 5.09495 0.000716 0.000689 -0.002245 41.92911 1.97445 10.20664 0.001874 -0.001526 -0.002752 46.57588 1.64333 15.29604 -0.003604 -0.001254 -0.000439 65.21767 3.80162 20.38207 -0.000374 0.000033 -0.000693 41.94546 2.29968 5.08886 -0.001448 0.001394 -0.000019 46.59453 1.77695 10.17312 0.003952 -0.004715 0.001959 51.24947 1.33522 15.26654 0.001424 0.002329 -0.001429 69.86853 3.88358 20.38257 0.002325 0.000814 -0.000536 46.58269 2.56596 5.02398 0.001442 0.002852 -0.003234 51.11896 1.40977 10.14735 0.004728 0.006986 -0.006035 55.89829 3.96605 15.29419 0.000111 0.000537 -0.000441 74.52960 4.08983 20.37371 -0.002827 0.001464 0.000320 51.22859 3.01743 5.01261 -0.005177 0.001695 -0.007451 55.90051 3.58609 10.11558 0.004392 -0.001329 -0.005192 60.55239 3.80303 15.27619 -0.000135 -0.000003 -0.001521 79.19514 1.47964 20.36288 0.000837 -0.000005 0.001409 55.90457 0.37891 5.06845 0.002850 -0.001780 -0.001867 60.54685 3.62192 10.18523 -0.003498 -0.000575 0.003039 65.21011 3.78261 15.28227 -0.000284 -0.000134 0.000691 2.33942 1.80582 0.85209 0.002035 -0.000585 -0.002145 62.89752 1.97129 5.95645 -0.000136 0.000078 0.001964 67.55093 2.19022 11.05401 -0.001964 -0.000560 0.002154 72.19294 2.47623 16.16240 0.001687 0.000629 -0.003100 6.99345 1.89207 0.85950 0.000391 -0.001098 0.000164 11.66559 1.95719 5.95942 0.002715 -0.000930 0.002997 16.32361 2.29342 11.08153 0.005029 0.001100 -0.002456 76.86481 2.72881 16.18223 0.000046 0.001253 -0.002078 11.64462 1.86623 0.86352 0.000209 -0.001158 0.001129 16.34568 1.76355 5.94604 -0.001309 -0.002533 -0.000185 20.94348 2.63964 11.22975 0.000840 0.003296 -0.013329 25.62727 3.08784 16.18052 -0.003616 0.000545 -0.000683 16.29818 1.71646 0.85494 0.000936 -0.000541 -0.004817 20.91701 1.42143 6.01485 -0.002485 0.000345 -0.001444 25.71883 3.66593 11.03180 -0.002980 0.001683 0.004832 30.27934 3.31568 16.15101 0.000755 -0.000391 -0.000344 20.95871 1.46446 0.87202 0.002155 -0.000074 0.000054 25.63784 1.08321 5.92946 0.002086 0.002114 0.003165 30.27388 3.59599 11.05461 -0.000672 -0.000824 0.000174 34.93295 3.39387 16.14520 0.000059 -0.001035 0.000836 25.62626 1.17247 0.85411 -0.002170 -0.000149 0.001506 30.29060 0.89543 5.94403 0.000470 -0.000143 -0.002328 34.93334 3.55449 11.04795 0.000056 -0.001021 -0.000247 39.58810 3.36025 16.15262 -0.001197 -0.001191 0.000035 30.28919 0.97785 0.85060 0.002433 0.001208 -0.000785 34.94545 0.81113 5.95641 -0.000028 0.000177 0.000097 39.59984 3.51092 11.05481 -0.003036 -0.000214 0.001721 44.24242 3.22406 16.16280 0.002198 -0.000465 -0.002953 34.94303 0.89202 0.85842 -0.000769 0.000960 -0.000864 39.61383 0.82466 5.95957 0.002446 0.000715 0.001668 44.27355 3.40683 11.08132 0.005455 -0.000999 -0.001301 48.91418 2.97056 16.18175 0.000649 -0.001153 -0.001033 39.59415 0.91751 0.86313 0.000487 0.000879 -0.000013 44.29304 1.01632 5.94555 -0.001906 0.003193 0.000687 48.89316 3.06107 11.22985 -0.000323 -0.004180 -0.012184 53.57752 2.61269 16.17938 -0.003969 -0.000787 -0.000582 44.24774 1.06693 0.85431 0.000728 0.000015 -0.003230 48.86795 1.36044 6.01441 -0.003130 0.001162 -0.001379 53.66972 2.03163 11.03022 -0.003641 -0.000713 0.004048 58.22928 2.38557 16.14940 0.000205 0.000344 0.000190 48.90875 1.31789 0.87221 0.001511 0.000346 -0.000324 53.58837 1.69784 5.93027 0.002568 -0.000669 0.003296 58.22488 2.10173 11.05310 -0.000361 0.000721 0.000095 62.88305 2.30843 16.14429 0.000065 0.000580 0.000245 53.57687 1.61039 0.85528 -0.003007 0.001003 0.000772 58.24191 1.88623 5.94374 -0.000718 0.001080 -0.001862 62.88452 2.14589 11.04713 -0.000825 0.000279 0.000536 67.53834 2.34160 16.15183 -0.001466 0.001324 0.000023 4.66740 1.89899 2.53851 0.001946 -0.000814 0.000280 65.22253 2.09447 7.64293 0.000703 -0.001220 0.000546 69.86496 2.35400 12.74661 0.000257 -0.000703 0.000410 74.52980 2.62938 17.83523 0.002168 -0.000548 -0.001643 9.32269 1.93280 2.54577 0.000246 -0.000829 0.000309 13.98124 2.13808 7.63668 -0.000516 -0.001051 -0.000742 18.61737 2.54170 12.75997 -0.003144 0.001322 -0.003112 79.19753 2.92161 17.81844 -0.001105 -0.000145 -0.000634 13.97640 1.85599 2.54004 -0.000578 -0.000421 -0.000020 18.53656 2.20853 7.65991 0.004284 0.001189 -0.005188 23.33755 2.87919 12.67548 0.003529 -0.000945 0.001615 27.95784 3.17337 17.83587 -0.001083 -0.000161 0.004731 18.62782 1.62985 2.51011 0.003632 0.000844 0.000921 23.31182 1.18265 7.45963 -0.000520 0.003901 0.010799 27.91104 3.22292 12.74513 0.001989 -0.002887 -0.000470 32.61109 3.32431 17.82703 0.000879 -0.000877 0.000156 23.29084 1.27310 2.50726 0.000203 0.001083 0.001391 27.93067 0.83703 7.60767 -0.004747 0.001861 0.002244 32.59031 3.41831 12.73006 -0.002053 -0.000514 -0.001120 37.26202 3.35080 17.83158 -0.000435 -0.001199 0.000893 27.96230 1.01923 2.52633 -0.001755 0.001143 0.003371 32.60456 0.73319 7.63480 0.002364 0.000236 -0.000615 37.25868 3.43287 12.73349 0.000470 -0.001034 -0.000891 41.91563 3.26504 17.83891 -0.001717 -0.000770 0.000794 32.61657 0.88318 2.53706 0.001004 0.001111 -0.000301 37.27076 0.68992 7.64165 0.000765 0.000429 0.001247 41.91378 3.34806 12.74568 0.000311 0.000350 0.001931 46.57872 3.07059 17.83489 0.002967 0.000415 -0.000958 37.27188 0.84960 2.54462 0.000269 0.000835 0.000770 41.93044 0.64823 7.63542 0.000288 0.000809 -0.001149 46.56686 3.16040 12.76042 -0.003398 -0.001988 -0.004647 51.24626 2.77898 17.81752 -0.001620 -0.000261 -0.001463 41.92600 0.92589 2.53933 -0.000154 0.000477 -0.000318 46.48750 0.57771 7.65894 0.002341 -0.001731 -0.004581 51.28813 2.82126 12.67453 0.002672 -0.000115 0.002196 55.90719 2.52642 17.83442 -0.001083 0.000038 0.004727 46.57810 1.15169 2.51039 0.002582 -0.000177 0.001452 51.26205 1.59927 7.46019 -0.000903 -0.002727 0.012723 55.85942 2.47867 12.74401 0.002190 0.002593 0.000367 60.56083 2.37603 17.82611 0.000065 0.000647 -0.000360 51.24181 1.51063 2.50816 -0.000037 -0.000342 0.001211 55.88227 1.94632 7.60848 -0.005527 -0.000604 0.002303 60.54026 2.28359 12.73038 -0.002678 0.000650 -0.002299 65.21207 2.34992 17.83102 -0.000007 0.001056 -0.000462 55.91398 1.76364 2.52778 -0.003273 0.000018 0.002893 60.55611 2.04991 7.63632 0.002393 0.000029 -0.002116 65.20934 2.26934 12.73394 -0.000304 0.000020 -0.001227 69.86630 2.43479 17.83846 -0.002172 0.000972 -0.000072 6.99571 0.45871 3.40821 -0.000448 -0.000056 -0.000606 11.65922 0.61797 8.50482 0.003126 0.001408 -0.003340 72.20212 3.86092 13.62167 -0.001922 0.001419 0.001915 76.86167 4.21752 18.71649 -0.000767 0.000544 -0.000198 11.65349 0.43824 3.41368 0.000102 0.000279 0.000464 16.30551 0.65353 8.57382 -0.005251 0.001384 0.005262 20.97722 1.22189 13.67745 0.005248 -0.002249 0.007984 81.52722 1.60769 18.70600 0.003665 -0.000791 -0.000777 16.30733 0.27609 3.39546 -0.000047 -0.000084 0.000263 21.08665 2.83282 8.54230 -0.005349 -0.007147 0.006140 25.62255 1.67338 13.66741 -0.001309 -0.002723 0.002698 30.28749 1.81531 18.69671 -0.003241 -0.000380 0.000754 20.95579 2.90788 3.42284 -0.001531 -0.002673 0.001665 25.60976 2.46693 8.51701 -0.003636 0.005194 -0.001449 30.25914 1.94231 13.60139 0.001701 -0.001353 0.000864 34.93788 1.89905 18.69722 0.000635 -0.000335 0.000457 25.62905 2.60028 3.39327 0.003420 0.000617 0.000828 30.27523 2.26955 8.48298 -0.002011 0.001485 0.002663 34.92652 2.00232 13.59484 -0.000870 -0.001478 0.001598 39.58850 1.86924 18.70182 0.000919 -0.000473 0.000565 30.28856 2.40923 3.39699 -0.001613 0.000252 0.001530 34.93543 2.18996 8.50376 0.000982 0.000201 0.000084 39.58852 1.96597 13.60400 0.000323 -0.001260 0.000175 44.24641 1.72751 18.70068 -0.000859 -0.000721 0.005731 34.94472 2.32357 3.40725 0.000327 0.000296 0.000452 39.60904 2.16587 8.50507 0.003114 -0.000373 -0.002605 44.25121 1.83932 13.62183 -0.003500 -0.001389 0.002608 48.91109 1.48102 18.71636 -0.001277 -0.000964 -0.001282 39.60253 2.34419 3.41318 0.000395 -0.000192 0.001172 44.25616 2.13202 8.57299 -0.004788 -0.001679 0.004242 48.92741 1.56241 13.67696 0.006009 0.001602 0.007410 53.57612 4.09183 18.70479 0.004144 0.000998 -0.000983 44.25681 2.50582 3.39511 0.000172 0.000508 -0.001724 49.03655 2.86523 8.54246 -0.004585 0.007398 0.006194 53.57168 1.11262 13.66657 -0.001077 0.002463 0.002664 58.23703 3.88530 18.69516 -0.003001 0.000936 0.000211 48.90585 2.78977 3.42329 -0.001825 0.002542 0.002387 53.56135 3.23087 8.51602 -0.003046 -0.005163 -0.000381 58.20869 3.75877 13.59982 0.000299 0.001878 0.000470 62.88758 3.80221 18.69602 0.000227 0.000272 0.000758 53.57981 3.09709 3.39367 0.003125 -0.001117 0.001690 58.22671 3.42807 8.48238 -0.002462 -0.001455 0.002526 62.87660 3.69961 13.59377 -0.000645 0.000647 0.001564 67.53854 3.83197 18.70123 0.001339 0.000244 0.000376 58.23982 0.37304 3.39740 -0.001238 -0.000921 0.003416 62.88670 3.50874 8.50334 0.000918 0.000118 -0.000440 67.53890 3.73531 13.60329 0.000030 0.001288 -0.000350 72.19667 3.97234 18.70021 -0.000787 0.000674 0.005643 ----------------------------------------------------------------------------------- total drift: 0.002702 -0.002136 -0.005321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75446090 eV energy without entropy= -1495.89667416 energy(sigma->0) = -1495.79001422 d Force = 0.7604456E-03[-0.352E-04, 0.156E-02] d Energy = 0.7425764E-03 0.179E-04 d Force =-0.1053204E+00[-0.124E+00,-0.863E-01] d Ewald =-0.1053441E+00 0.237E-04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0868: real time 2.0858 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6834: real time 1.0202 FEWALD: cpu time 0.0167: real time 0.0167 real space projection operators: total allocation : 316212.47 KBytes max/ min on nodes : 4953.80 4928.77 ORTHCH: cpu time 23.9353: real time 23.9354 LOOP+: cpu time 2014.9640: real time 2014.6005 --------------------------------------- Iteration 6( 1) --------------------------------------- POTLOK: cpu time 0.4104: real time 0.4203 SETDIJ: cpu time 1.6695: real time 1.6688 EDDAV: cpu time 217.0130: real time 216.9200 DOS: cpu time 0.0654: real time 0.0654 CHARGE: cpu time 9.6637: real time 9.6575 MIXING: cpu time 0.0633: real time 0.0633 -------------------------------------------- LOOP: cpu time 228.8856: real time 228.7955 eigenvalue-minimisations : 19170 total energy-change (2. order) : 0.2349467E-02 (-0.2392691E-01) number of electron 1920.0000047 magnetization augmentation part 904.6656611 magnetization Broyden mixing: rms(total) = 0.99956E-02 rms(broyden)= 0.99952E-02 rms(prec ) = 0.10463E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.90383525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57424389 PAW double counting = 199269.34867288 -199821.46515318 entropy T*S EENTRO = 0.14231618 eigenvalues EBANDS = -27923.45658139 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75211207 eV energy without entropy = -1495.89442825 energy(sigma->0) = -1495.78769111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- POTLOK: cpu time 0.4167: real time 0.4166 SETDIJ: cpu time 1.6458: real time 1.6451 EDDIAG: cpu time 39.9204: real time 39.9054 RMM-DIIS: cpu time 84.3192: real time 84.2845 ORTHCH: cpu time 11.9353: real time 11.9415 DOS: cpu time 0.0665: real time 0.0665 CHARGE: cpu time 9.4490: real time 9.4428 MIXING: cpu time 0.0635: real time 0.0635 -------------------------------------------- LOOP: cpu time 147.8165: real time 147.7658 eigenvalue-minimisations : 18876 total energy-change (2. order) :-0.3040179E-02 (-0.3042819E-02) number of electron 1920.0000047 magnetization augmentation part 904.6657066 magnetization Broyden mixing: rms(total) = 0.12179E-01 rms(broyden)= 0.12179E-01 rms(prec ) = 0.14636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4484 0.4484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.89310082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57429666 PAW double counting = 199269.28214407 -199821.39552155 entropy T*S EENTRO = 0.14254391 eigenvalues EBANDS = -27923.47373931 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75515225 eV energy without entropy = -1495.89769616 energy(sigma->0) = -1495.79078823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- POTLOK: cpu time 0.3904: real time 0.3909 SETDIJ: cpu time 1.6436: real time 1.6428 EDDIAG: cpu time 39.7447: real time 39.7320 RMM-DIIS: cpu time 105.8861: real time 105.8406 ORTHCH: cpu time 11.2945: real time 11.2974 DOS: cpu time 0.0644: real time 0.0644 CHARGE: cpu time 9.4504: real time 9.4443 MIXING: cpu time 0.0605: real time 0.0605 -------------------------------------------- LOOP: cpu time 168.5346: real time 168.4728 eigenvalue-minimisations : 23899 total energy-change (2. order) : 0.4158799E-03 (-0.2960685E-03) number of electron 1920.0000047 magnetization augmentation part 904.6654981 magnetization Broyden mixing: rms(total) = 0.69352E-02 rms(broyden)= 0.69347E-02 rms(prec ) = 0.97162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4452 0.5539 0.3365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.90440574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57426447 PAW double counting = 199269.15333037 -199821.26589733 entropy T*S EENTRO = 0.14218758 eigenvalues EBANDS = -27923.46244052 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75473637 eV energy without entropy = -1495.89692395 energy(sigma->0) = -1495.79028326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- POTLOK: cpu time 0.3983: real time 0.3982 SETDIJ: cpu time 1.6441: real time 1.6433 EDDIAG: cpu time 39.8010: real time 39.7870 RMM-DIIS: cpu time 102.3509: real time 102.3057 ORTHCH: cpu time 11.3104: real time 11.3145 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.4052: real time 9.3992 MIXING: cpu time 0.0622: real time 0.0622 -------------------------------------------- LOOP: cpu time 165.0371: real time 164.9751 eigenvalue-minimisations : 23198 total energy-change (2. order) : 0.2747477E-04 (-0.3030207E-04) number of electron 1920.0000047 magnetization augmentation part 904.6654922 magnetization Broyden mixing: rms(total) = 0.52558E-02 rms(broyden)= 0.52555E-02 rms(prec ) = 0.71666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4258 0.5344 0.5344 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.89771920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57425139 PAW double counting = 199269.03816778 -199821.14964560 entropy T*S EENTRO = 0.14247856 eigenvalues EBANDS = -27923.47046663 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75470889 eV energy without entropy = -1495.89718746 energy(sigma->0) = -1495.79032853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- POTLOK: cpu time 0.3931: real time 0.3930 SETDIJ: cpu time 1.6420: real time 1.6413 EDDIAG: cpu time 39.8094: real time 39.7947 RMM-DIIS: cpu time 95.3269: real time 95.2853 ORTHCH: cpu time 11.3400: real time 11.3445 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.4938: real time 9.4880 MIXING: cpu time 0.0655: real time 0.0655 -------------------------------------------- LOOP: cpu time 158.1364: real time 158.0781 eigenvalue-minimisations : 21565 total energy-change (2. order) : 0.3382601E-04 (-0.1311692E-04) number of electron 1920.0000047 magnetization augmentation part 904.6655984 magnetization Broyden mixing: rms(total) = 0.33629E-02 rms(broyden)= 0.33625E-02 rms(prec ) = 0.37241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6445 1.0298 1.0298 0.3250 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.89529868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57412553 PAW double counting = 199268.91165590 -199821.02277901 entropy T*S EENTRO = 0.14233074 eigenvalues EBANDS = -27923.47293436 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467507 eV energy without entropy = -1495.89700581 energy(sigma->0) = -1495.79025775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- POTLOK: cpu time 0.3970: real time 0.3969 SETDIJ: cpu time 1.6461: real time 1.6453 EDDIAG: cpu time 39.6882: real time 39.6737 RMM-DIIS: cpu time 96.2287: real time 96.1849 ORTHCH: cpu time 11.2761: real time 11.2794 DOS: cpu time 0.0661: real time 0.0661 CHARGE: cpu time 9.4464: real time 9.4401 MIXING: cpu time 0.0655: real time 0.0655 -------------------------------------------- LOOP: cpu time 158.8139: real time 158.7516 eigenvalue-minimisations : 21732 total energy-change (2. order) :-0.1203804E-04 (-0.9961846E-05) number of electron 1920.0000047 magnetization augmentation part 904.6655852 magnetization Broyden mixing: rms(total) = 0.37931E-02 rms(broyden)= 0.37928E-02 rms(prec ) = 0.49751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 1.4077 1.4077 0.3366 0.2442 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.89561581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57412339 PAW double counting = 199268.76613988 -199820.87640064 entropy T*S EENTRO = 0.14238034 eigenvalues EBANDS = -27923.47353908 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75468711 eV energy without entropy = -1495.89706744 energy(sigma->0) = -1495.79028219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- POTLOK: cpu time 0.3909: real time 0.3908 SETDIJ: cpu time 1.6496: real time 1.6485 EDDIAG: cpu time 39.7024: real time 39.6873 RMM-DIIS: cpu time 83.7322: real time 83.6979 ORTHCH: cpu time 11.3003: real time 11.3056 DOS: cpu time 0.0636: real time 0.0635 CHARGE: cpu time 9.4730: real time 9.4680 MIXING: cpu time 0.0666: real time 0.0682 -------------------------------------------- LOOP: cpu time 146.3787: real time 146.3299 eigenvalue-minimisations : 18899 total energy-change (2. order) : 0.1928833E-04 (-0.2878914E-05) number of electron 1920.0000047 magnetization augmentation part 904.6655832 magnetization Broyden mixing: rms(total) = 0.15917E-02 rms(broyden)= 0.15910E-02 rms(prec ) = 0.21565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6686 1.4564 1.4564 0.3332 0.3332 0.1889 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.89461219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57413153 PAW double counting = 199268.53540195 -199820.64435053 entropy T*S EENTRO = 0.14237496 eigenvalues EBANDS = -27923.47583834 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75466782 eV energy without entropy = -1495.89704277 energy(sigma->0) = -1495.79026156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- POTLOK: cpu time 0.4348: real time 0.4365 SETDIJ: cpu time 1.6974: real time 1.6981 EDDIAG: cpu time 39.8491: real time 39.8369 RMM-DIIS: cpu time 80.7480: real time 80.7131 ORTHCH: cpu time 11.3659: real time 11.3688 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.4541: real time 9.4481 MIXING: cpu time 0.0705: real time 0.0705 -------------------------------------------- LOOP: cpu time 143.6848: real time 143.6369 eigenvalue-minimisations : 18004 total energy-change (2. order) : 0.1995591E-05 (-0.3517561E-05) number of electron 1920.0000047 magnetization augmentation part 904.6655830 magnetization Broyden mixing: rms(total) = 0.59248E-03 rms(broyden)= 0.59059E-03 rms(prec ) = 0.75765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 1.6394 1.3074 0.9348 0.3216 0.2543 0.1887 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.89496192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57412839 PAW double counting = 199268.48740466 -199820.59608563 entropy T*S EENTRO = 0.14235072 eigenvalues EBANDS = -27923.47572685 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75466582 eV energy without entropy = -1495.89701654 energy(sigma->0) = -1495.79025350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- POTLOK: cpu time 0.3916: real time 0.3969 SETDIJ: cpu time 1.6436: real time 1.6426 EDDIAG: cpu time 39.7405: real time 39.7272 RMM-DIIS: cpu time 71.6121: real time 71.5811 ORTHCH: cpu time 11.2941: real time 11.2988 DOS: cpu time 0.0653: real time 0.0653 -------------------------------------------- LOOP: cpu time 124.7472: real time 124.7120 eigenvalue-minimisations : 16088 total energy-change (2. order) : 0.1833541E-06 (-0.5114140E-06) number of electron 1920.0000047 magnetization augmentation part 904.6655830 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.73868483 -Hartree energ DENC = -37694.89512619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57412990 PAW double counting = 199268.43628366 -199820.54464663 entropy T*S EENTRO = 0.14235893 eigenvalues EBANDS = -27923.47589012 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75466564 eV energy without entropy = -1495.89702457 energy(sigma->0) = -1495.79025537 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0941 2 -51.0983 3 -51.0931 4 -51.0964 5 -51.1101 6 -51.1008 7 -51.0657 8 -51.0798 9 -51.1127 10 -51.0632 11 -51.0718 12 -51.0670 13 -51.1015 14 -50.9648 15 -51.0487 16 -51.0675 17 -51.0771 18 -51.0534 19 -50.9662 20 -51.0983 21 -51.0780 22 -51.0747 23 -51.0835 24 -51.1068 25 -51.0943 26 -51.0987 27 -51.0933 28 -51.0960 29 -51.1102 30 -51.1016 31 -51.0664 32 -51.0788 33 -51.1133 34 -51.0644 35 -51.0719 36 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118 -51.0867 119 -51.0988 120 -51.1019 121 -51.1070 122 -51.0910 123 -51.0880 124 -51.0817 125 -51.1089 126 -51.0548 127 -51.0681 128 -51.0820 129 -51.0940 130 -50.9215 131 -51.0475 132 -51.0889 133 -51.0669 134 -50.9203 135 -51.0089 136 -51.1078 137 -51.0601 138 -51.0405 139 -51.0803 140 -51.1122 141 -51.0873 142 -51.0862 143 -51.0988 144 -51.1029 145 -51.1070 146 -51.0825 147 -51.0744 148 -51.0782 149 -51.0986 150 -50.9654 151 -51.0539 152 -51.0781 153 -51.0672 154 -51.0479 155 -50.9663 156 -51.1022 157 -51.0664 158 -51.0727 159 -51.0637 160 -51.1134 161 -51.0790 162 -51.0663 163 -51.1014 164 -51.1101 165 -51.0961 166 -51.0932 167 -51.0986 168 -51.0944 169 -51.1069 170 -51.0840 171 -51.0747 172 -51.0781 173 -51.0986 174 -50.9677 175 -51.0532 176 -51.0769 177 -51.0680 178 -51.0483 179 -50.9641 180 -51.1015 181 -51.0671 182 -51.0721 183 -51.0628 184 -51.1126 185 -51.0798 186 -51.0655 187 -51.1005 188 -51.1101 189 -51.0963 190 -51.0930 191 -51.0983 192 -51.0942 E-fermi : 5.9156 XC(G=0): 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-0.002060 21.08611 2.83196 8.54300 -0.001574 -0.004203 0.001443 25.62243 1.67309 13.66781 0.000449 -0.002849 0.001033 30.28718 1.81526 18.69695 -0.000249 -0.000549 -0.001073 20.95565 2.90760 3.42315 0.000558 -0.001032 -0.000200 25.60933 2.46756 8.51703 -0.002637 0.004791 0.001383 30.25929 1.94214 13.60165 0.000343 -0.001523 -0.000278 34.93794 1.89900 18.69745 0.000136 -0.000689 -0.000062 25.62937 2.60034 3.39355 0.000636 0.000783 0.001301 30.27504 2.26970 8.48344 -0.000586 0.000864 -0.001637 34.92643 2.00214 13.59518 -0.000559 -0.001205 0.000107 39.58859 1.86918 18.70205 0.000003 -0.000832 -0.000092 30.28842 2.40927 3.39731 0.000348 0.000394 -0.000845 34.93554 2.18997 8.50395 0.000237 0.000111 0.000172 39.58854 1.96582 13.60420 -0.000686 -0.000822 -0.000478 44.24633 1.72741 18.70141 0.000162 -0.000453 -0.000034 34.94476 2.32360 3.40746 0.000075 0.000530 -0.000364 39.60936 2.16583 8.50500 0.001334 0.000287 -0.000962 44.25088 1.83916 13.62226 -0.000261 -0.001414 -0.000595 48.91096 1.48091 18.71640 0.000340 -0.000505 -0.000490 39.60257 2.34417 3.41345 0.000316 0.000173 -0.000045 44.25577 2.13189 8.57356 0.000181 -0.002004 0.001533 48.92794 1.56253 13.67778 0.000998 -0.000429 -0.000919 53.57651 4.09194 18.70487 -0.000301 -0.000013 -0.000977 44.25684 2.50588 3.39511 0.000032 0.000579 -0.002142 49.03608 2.86613 8.54318 -0.002178 0.004969 0.001762 53.57158 1.11288 13.66696 0.000006 0.002548 0.001217 58.23674 3.88542 18.69535 -0.000248 0.000879 -0.000721 48.90568 2.79005 3.42367 0.000005 0.001405 0.000176 53.56097 3.23026 8.51615 -0.002816 -0.003880 0.001225 58.20869 3.75900 13.60005 0.000277 0.001885 0.000074 62.88759 3.80226 18.69627 -0.000069 0.000614 -0.000562 53.58008 3.09700 3.39404 0.000258 -0.000568 0.001334 58.22647 3.42794 8.48282 -0.000711 -0.000648 -0.001725 62.87652 3.69970 13.59412 -0.000728 0.000712 -0.000016 67.53866 3.83201 18.70144 0.000163 0.000703 -0.000481 58.23970 0.37295 3.39791 -0.000075 -0.000522 -0.000773 62.88680 3.50877 8.50349 0.000147 -0.000111 0.000268 67.53888 3.73546 13.60344 -0.000621 0.000716 -0.000630 72.19661 3.97244 18.70091 0.000154 0.000382 0.000183 ----------------------------------------------------------------------------------- total drift: 0.004084 -0.001197 -0.003533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75466564 eV energy without entropy= -1495.89702457 energy(sigma->0) = -1495.79025537 d Force = 0.2166801E-03[ 0.762E-04, 0.357E-03] d Energy = 0.2047369E-03 0.119E-04 d Force = 0.4152683E+00[ 0.406E+00, 0.425E+00] d Ewald = 0.4152626E+00 0.569E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.2351: real time 2.2341 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000205 1 .order -0.000217 -0.000357 -0.000076 (g-gl).g = 0.156E-03 g.g = 0.166E-03 gl.gl = 0.892E-03 g(Force) = 0.166E-03 g(Stress)= 0.000E+00 ortho = 0.104E-04 gamma = 0.17479 trial = 2.12368 opt step = 3.02944 (harmonic = 2.69985) maximal distance =0.00155043 next E = -1495.754681 (d E = -0.00022) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.9319: real time 0.9578 FEWALD: cpu time 0.0198: real time 0.0198 real space projection operators: total allocation : 316211.06 KBytes max/ min on nodes : 4953.80 4928.91 ORTHCH: cpu time 24.4470: real time 24.4460 LOOP+: cpu time 1660.2668: real time 1659.6917 --------------------------------------- Iteration 7( 1) --------------------------------------- POTLOK: cpu time 0.3942: real time 0.4949 SETDIJ: cpu time 1.6532: real time 1.6524 EDDAV: cpu time 218.5623: real time 218.4738 DOS: cpu time 0.0605: real time 0.0604 CHARGE: cpu time 9.4887: real time 9.4831 MIXING: cpu time 0.0605: real time 0.0605 -------------------------------------------- LOOP: cpu time 230.2198: real time 230.2254 eigenvalue-minimisations : 19395 total energy-change (2. order) : 0.4594087E-03 (-0.4352919E-02) number of electron 1920.0000047 magnetization augmentation part 904.6656627 magnetization Broyden mixing: rms(total) = 0.44362E-02 rms(broyden)= 0.44358E-02 rms(prec ) = 0.46510E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.73117187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57352525 PAW double counting = 199268.41919122 -199820.52744481 entropy T*S EENTRO = 0.14240357 eigenvalues EBANDS = -27923.46747816 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75420641 eV energy without entropy = -1495.89660998 energy(sigma->0) = -1495.78980730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- POTLOK: cpu time 0.3992: real time 0.3991 SETDIJ: cpu time 1.6407: real time 1.6400 EDDIAG: cpu time 39.8234: real time 39.8090 RMM-DIIS: cpu time 83.8376: real time 83.7998 ORTHCH: cpu time 11.3153: real time 11.3177 DOS: cpu time 0.0661: real time 0.0661 CHARGE: cpu time 9.4513: real time 9.4452 MIXING: cpu time 0.0591: real time 0.0591 -------------------------------------------- LOOP: cpu time 146.5927: real time 146.5360 eigenvalue-minimisations : 18978 total energy-change (2. order) :-0.5613602E-03 (-0.5634449E-03) number of electron 1920.0000047 magnetization augmentation part 904.6657384 magnetization Broyden mixing: rms(total) = 0.55970E-02 rms(broyden)= 0.55967E-02 rms(prec ) = 0.66343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4350 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.72645187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57352385 PAW double counting = 199268.34798175 -199820.45478470 entropy T*S EENTRO = 0.14249601 eigenvalues EBANDS = -27923.47430121 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75476777 eV energy without entropy = -1495.89726378 energy(sigma->0) = -1495.79039178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- POTLOK: cpu time 0.3933: real time 0.3932 SETDIJ: cpu time 1.6442: real time 1.6434 EDDIAG: cpu time 39.7688: real time 39.7540 RMM-DIIS: cpu time 107.6644: real time 107.6155 ORTHCH: cpu time 11.4357: real time 11.4396 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.4567: real time 9.4506 MIXING: cpu time 0.0617: real time 0.0617 -------------------------------------------- LOOP: cpu time 170.4908: real time 170.4239 eigenvalue-minimisations : 23995 total energy-change (2. order) : 0.8659350E-04 (-0.5473230E-04) number of electron 1920.0000047 magnetization augmentation part 904.6656278 magnetization Broyden mixing: rms(total) = 0.29323E-02 rms(broyden)= 0.29318E-02 rms(prec ) = 0.41451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4424 0.5160 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.73149440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57354302 PAW double counting = 199268.29853790 -199820.40493241 entropy T*S EENTRO = 0.14236049 eigenvalues EBANDS = -27923.46946416 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75468118 eV energy without entropy = -1495.89704167 energy(sigma->0) = -1495.79027130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- POTLOK: cpu time 0.3883: real time 0.3882 SETDIJ: cpu time 1.6496: real time 1.6486 EDDIAG: cpu time 39.7082: real time 39.6929 RMM-DIIS: cpu time 100.4817: real time 100.4351 ORTHCH: cpu time 11.2858: real time 11.2890 DOS: cpu time 0.0660: real time 0.0658 CHARGE: cpu time 9.4318: real time 9.4260 MIXING: cpu time 0.0616: real time 0.0616 -------------------------------------------- LOOP: cpu time 163.0729: real time 163.0073 eigenvalue-minimisations : 22779 total energy-change (2. order) : 0.3268447E-05 (-0.6121057E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656320 magnetization Broyden mixing: rms(total) = 0.23143E-02 rms(broyden)= 0.23138E-02 rms(prec ) = 0.32600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4231 0.5317 0.5317 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.72917102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57354497 PAW double counting = 199268.25677645 -199820.36272058 entropy T*S EENTRO = 0.14246728 eigenvalues EBANDS = -27923.47234340 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467791 eV energy without entropy = -1495.89714519 energy(sigma->0) = -1495.79029473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- POTLOK: cpu time 0.3955: real time 0.3960 SETDIJ: cpu time 1.6401: real time 1.6392 EDDIAG: cpu time 39.6930: real time 39.6774 RMM-DIIS: cpu time 77.0179: real time 76.9845 ORTHCH: cpu time 11.2749: real time 11.2808 DOS: cpu time 0.0637: real time 0.0637 CHARGE: cpu time 9.4389: real time 9.4334 MIXING: cpu time 0.0606: real time 0.0606 -------------------------------------------- LOOP: cpu time 139.5846: real time 139.5355 eigenvalue-minimisations : 17248 total energy-change (2. order) : 0.6895483E-05 (-0.2257651E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656689 magnetization Broyden mixing: rms(total) = 0.14145E-02 rms(broyden)= 0.14137E-02 rms(prec ) = 0.15464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 0.9927 0.9927 0.3363 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.72825763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57350057 PAW double counting = 199268.20423868 -199820.30999205 entropy T*S EENTRO = 0.14241266 eigenvalues EBANDS = -27923.47334164 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467102 eV energy without entropy = -1495.89708368 energy(sigma->0) = -1495.79027418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- POTLOK: cpu time 0.3907: real time 0.3905 SETDIJ: cpu time 1.6476: real time 1.6469 EDDIAG: cpu time 39.8032: real time 39.7887 RMM-DIIS: cpu time 80.5825: real time 80.5458 ORTHCH: cpu time 11.2794: real time 11.2829 DOS: cpu time 0.0644: real time 0.0644 CHARGE: cpu time 9.4593: real time 9.4535 MIXING: cpu time 0.0644: real time 0.0644 -------------------------------------------- LOOP: cpu time 143.2915: real time 143.2372 eigenvalue-minimisations : 18159 total energy-change (2. order) :-0.2541085E-05 (-0.2047444E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656592 magnetization Broyden mixing: rms(total) = 0.16490E-02 rms(broyden)= 0.16483E-02 rms(prec ) = 0.20983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7130 1.3898 1.3898 0.3476 0.2463 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.72856665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57350707 PAW double counting = 199268.14890811 -199820.25427147 entropy T*S EENTRO = 0.14242857 eigenvalues EBANDS = -27923.47344757 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467356 eV energy without entropy = -1495.89710213 energy(sigma->0) = -1495.79028070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- POTLOK: cpu time 0.3923: real time 0.3922 SETDIJ: cpu time 1.6467: real time 1.6458 EDDIAG: cpu time 39.7365: real time 39.7215 RMM-DIIS: cpu time 67.2449: real time 67.2143 ORTHCH: cpu time 11.2380: real time 11.2406 DOS: cpu time 0.0633: real time 0.0633 CHARGE: cpu time 9.4380: real time 9.4323 MIXING: cpu time 0.0612: real time 0.0612 -------------------------------------------- LOOP: cpu time 129.8211: real time 129.7714 eigenvalue-minimisations : 15036 total energy-change (2. order) : 0.3461057E-05 (-0.5363649E-06) number of electron 1920.0000047 magnetization augmentation part 904.6656581 magnetization Broyden mixing: rms(total) = 0.77577E-03 rms(broyden)= 0.77436E-03 rms(prec ) = 0.10583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 1.4409 1.4409 0.3244 0.3244 0.1872 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.72825296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57351789 PAW double counting = 199268.06136512 -199820.16613373 entropy T*S EENTRO = 0.14243222 eigenvalues EBANDS = -27923.47436703 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467010 eV energy without entropy = -1495.89710232 energy(sigma->0) = -1495.79027815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- POTLOK: cpu time 0.3915: real time 0.3914 SETDIJ: cpu time 1.6832: real time 1.6824 EDDIAG: cpu time 40.9943: real time 40.9793 RMM-DIIS: cpu time 68.5323: real time 68.5005 ORTHCH: cpu time 11.2607: real time 11.2639 DOS: cpu time 0.0656: real time 0.0655 -------------------------------------------- LOOP: cpu time 122.9274: real time 122.8829 eigenvalue-minimisations : 15403 total energy-change (2. order) : 0.7602503E-06 (-0.4959446E-06) number of electron 1920.0000047 magnetization augmentation part 904.6656581 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.91014125 -Hartree energ DENC = -37694.72842832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57351715 PAW double counting = 199268.04278445 -199820.14743614 entropy T*S EENTRO = 0.14241701 eigenvalues EBANDS = -27923.47429187 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75466934 eV energy without entropy = -1495.89708634 energy(sigma->0) = -1495.79027359 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0940 2 -51.0983 3 -51.0931 4 -51.0963 5 -51.1100 6 -51.1008 7 -51.0658 8 -51.0799 9 -51.1127 10 -51.0634 11 -51.0715 12 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-0.000304 62.88760 3.80228 18.69637 -0.000227 0.000759 -0.000987 53.58020 3.09697 3.39420 -0.000848 -0.000366 0.001111 58.22636 3.42788 8.48301 -0.000061 -0.000274 -0.003380 62.87648 3.69974 13.59426 -0.000647 0.000725 -0.000970 67.53872 3.83203 18.70153 -0.000393 0.000891 -0.000760 58.23965 0.37291 3.39812 0.000422 -0.000293 -0.002722 62.88684 3.50878 8.50355 -0.000241 -0.000187 0.000564 67.53887 3.73553 13.60350 -0.000942 0.000381 -0.000691 72.19658 3.97248 18.70122 0.000445 0.000233 -0.002809 ----------------------------------------------------------------------------------- total drift: 0.003460 -0.001008 -0.002592 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75466934 eV energy without entropy= -1495.89708634 energy(sigma->0) = -1495.79027359 d Force = 0.4541390E-05[-0.234E-04, 0.325E-04] d Energy = 0.3697234E-05 0.844E-06 d Force = 0.1714557E+00[ 0.170E+00, 0.173E+00] d Ewald = 0.1714564E+00-0.678E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0849: real time 2.0838 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6795: real time 0.9661 FEWALD: cpu time 0.0165: real time 0.0165 real space projection operators: total allocation : 316211.20 KBytes max/ min on nodes : 4953.80 4929.05 ORTHCH: cpu time 24.9493: real time 24.9480 LOOP+: cpu time 1460.9461: real time 1460.7622 --------------------------------------- Iteration 8( 1) --------------------------------------- POTLOK: cpu time 0.3934: real time 0.4331 SETDIJ: cpu time 1.6595: real time 1.6586 EDDAV: cpu time 217.0476: real time 216.9554 DOS: cpu time 0.0639: real time 0.0639 CHARGE: cpu time 9.4687: real time 9.4629 MIXING: cpu time 0.0565: real time 0.0565 -------------------------------------------- LOOP: cpu time 228.6899: real time 228.6308 eigenvalue-minimisations : 19278 total energy-change (2. order) : 0.7867863E-04 (-0.7619272E-03) number of electron 1920.0000047 magnetization augmentation part 904.6656358 magnetization Broyden mixing: rms(total) = 0.18054E-02 rms(broyden)= 0.18048E-02 rms(prec ) = 0.19100E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.83874520 -Hartree energ DENC = -37694.79700618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57378191 PAW double counting = 199268.02530537 -199820.12983092 entropy T*S EENTRO = 0.14240586 eigenvalues EBANDS = -27923.47741190 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75459142 eV energy without entropy = -1495.89699728 energy(sigma->0) = -1495.79019288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- POTLOK: cpu time 0.4085: real time 0.4083 SETDIJ: cpu time 1.6519: real time 1.6511 EDDIAG: cpu time 40.5110: real time 40.4976 RMM-DIIS: cpu time 84.2079: real time 84.1706 ORTHCH: cpu time 11.3171: real time 11.3214 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.4303: real time 9.4244 MIXING: cpu time 0.0549: real time 0.0548 -------------------------------------------- LOOP: cpu time 147.6468: real time 147.5936 eigenvalue-minimisations : 18872 total energy-change (2. order) :-0.9807752E-04 (-0.9705220E-04) number of electron 1920.0000047 magnetization augmentation part 904.6656024 magnetization Broyden mixing: rms(total) = 0.22824E-02 rms(broyden)= 0.22819E-02 rms(prec ) = 0.29759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4380 0.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.83874520 -Hartree energ DENC = -37694.79909764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57378917 PAW double counting = 199268.05450803 -199820.15958851 entropy T*S EENTRO = 0.14235567 eigenvalues EBANDS = -27923.47482065 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75468949 eV energy without entropy = -1495.89704517 energy(sigma->0) = -1495.79027841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- POTLOK: cpu time 0.3975: real time 0.3973 SETDIJ: cpu time 1.6434: real time 1.6426 EDDIAG: cpu time 39.8456: real time 39.8303 RMM-DIIS: cpu time 102.6271: real time 102.5807 ORTHCH: cpu time 11.2695: real time 11.2735 DOS: cpu time 0.0655: real time 0.0655 CHARGE: cpu time 9.4821: real time 9.4766 MIXING: cpu time 0.0628: real time 0.0629 -------------------------------------------- LOOP: cpu time 165.3935: real time 165.3294 eigenvalue-minimisations : 23263 total energy-change (2. order) : 0.1452226E-04 (-0.9194786E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656288 magnetization Broyden mixing: rms(total) = 0.12869E-02 rms(broyden)= 0.12860E-02 rms(prec ) = 0.19920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4268 0.5440 0.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.83874520 -Hartree energ DENC = -37694.79726079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57378709 PAW double counting = 199268.07088863 -199820.17608329 entropy T*S EENTRO = 0.14242692 eigenvalues EBANDS = -27923.47659796 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467497 eV energy without entropy = -1495.89710189 energy(sigma->0) = -1495.79028170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- POTLOK: cpu time 0.3981: real time 0.3979 SETDIJ: cpu time 1.6458: real time 1.6449 EDDIAG: cpu time 39.6810: real time 39.6668 RMM-DIIS: cpu time 76.7874: real time 76.7541 ORTHCH: cpu time 11.2332: real time 11.2379 DOS: cpu time 0.0660: real time 0.0659 CHARGE: cpu time 9.4403: real time 9.4344 MIXING: cpu time 0.0601: real time 0.0601 -------------------------------------------- LOOP: cpu time 139.3119: real time 139.2620 eigenvalue-minimisations : 17251 total energy-change (2. order) : 0.1014501E-05 (-0.1076595E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656420 magnetization Broyden mixing: rms(total) = 0.89633E-03 rms(broyden)= 0.89510E-03 rms(prec ) = 0.12292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4157 0.5228 0.5228 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.83874520 -Hartree energ DENC = -37694.79779490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57377729 PAW double counting = 199268.08374287 -199820.18911959 entropy T*S EENTRO = 0.14238275 eigenvalues EBANDS = -27923.47582681 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467396 eV energy without entropy = -1495.89705671 energy(sigma->0) = -1495.79026964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- POTLOK: cpu time 0.3865: real time 0.3864 SETDIJ: cpu time 1.6433: real time 1.6424 EDDIAG: cpu time 39.6503: real time 39.6352 RMM-DIIS: cpu time 65.5199: real time 65.4911 ORTHCH: cpu time 11.2773: real time 11.2815 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.4533: real time 9.4471 MIXING: cpu time 0.0684: real time 0.0684 -------------------------------------------- LOOP: cpu time 128.0646: real time 128.0179 eigenvalue-minimisations : 14634 total energy-change (2. order) : 0.1094944E-05 (-0.3885669E-06) number of electron 1920.0000047 magnetization augmentation part 904.6656208 magnetization Broyden mixing: rms(total) = 0.58338E-03 rms(broyden)= 0.58151E-03 rms(prec ) = 0.63141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6456 1.0370 1.0370 0.3211 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.83874520 -Hartree energ DENC = -37694.79837102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57379203 PAW double counting = 199268.10100121 -199820.20645083 entropy T*S EENTRO = 0.14239836 eigenvalues EBANDS = -27923.47520705 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75467286 eV energy without entropy = -1495.89707122 energy(sigma->0) = -1495.79027245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- POTLOK: cpu time 0.3929: real time 0.3927 SETDIJ: cpu time 1.6449: real time 1.6440 EDDIAG: cpu time 39.6155: real time 39.5994 RMM-DIIS: cpu time 60.5047: real time 60.4768 ORTHCH: cpu time 11.2068: real time 11.2106 DOS: cpu time 0.0657: real time 0.0657 -------------------------------------------- LOOP: cpu time 113.4304: real time 113.3892 eigenvalue-minimisations : 13333 total energy-change (2. order) :-0.4966860E-06 (-0.2394183E-06) number of electron 1920.0000047 magnetization augmentation part 904.6656208 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.83874520 -Hartree energ DENC = -37694.79810865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57378629 PAW double counting = 199268.11887620 -199820.22447408 entropy T*S EENTRO = 0.14239998 eigenvalues 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-0.001026 0.000545 20.91662 1.42135 6.01481 -0.000467 -0.002050 0.000014 25.71851 3.66616 11.03259 0.003452 0.001751 0.001704 30.27942 3.31561 16.15116 -0.000570 -0.000400 0.000067 20.95899 1.46443 0.87224 -0.000063 -0.001313 -0.001069 25.63808 1.08350 5.93010 -0.000661 0.001200 -0.000343 30.27371 3.59589 11.05481 -0.001226 0.000618 0.001138 34.93296 3.39372 16.14553 -0.000468 -0.000865 -0.000070 25.62600 1.17245 0.85451 0.001511 0.000295 0.000252 30.29069 0.89542 5.94395 0.000396 0.000537 0.000986 34.93335 3.55435 11.04816 -0.001000 -0.000517 -0.000671 39.58796 3.36008 16.15285 0.000666 -0.000985 -0.000482 30.28949 0.97802 0.85072 -0.001017 0.000710 -0.000162 34.94547 0.81115 5.95665 0.000694 0.000369 -0.000943 39.59948 3.51088 11.05523 0.000711 -0.000789 -0.000616 44.24268 3.22399 16.16266 -0.000336 -0.000762 0.001141 34.94295 0.89216 0.85853 0.000154 0.000512 -0.000673 39.61415 0.82477 5.95999 -0.000065 0.000427 -0.000252 44.27418 3.40663 11.08140 0.000706 -0.001117 0.000220 48.91423 2.97038 16.18180 0.000557 -0.000298 -0.000550 39.59421 0.91763 0.86334 0.000456 0.000484 -0.000393 44.29279 1.01672 5.94578 -0.000526 0.002742 -0.001478 48.89322 3.06043 11.22857 0.003928 -0.000968 0.002366 53.57702 2.61260 16.17950 0.000113 0.000642 0.000490 44.24783 1.06697 0.85416 0.000503 0.000617 0.000236 48.86748 1.36073 6.01439 -0.000606 0.002473 0.000452 53.66930 2.03154 11.03093 0.003098 -0.000966 0.001790 58.22930 2.38563 16.14963 -0.000852 0.000657 -0.000047 48.90894 1.31795 0.87238 -0.000116 0.001245 -0.000441 53.58865 1.69775 5.93095 -0.001126 -0.000419 -0.000135 58.22475 2.10182 11.05330 -0.001501 -0.000215 0.000767 62.88306 2.30851 16.14454 -0.000519 0.000261 0.000041 53.57650 1.61052 0.85560 0.001084 -0.000242 0.000034 58.24185 1.88635 5.94372 0.000217 -0.000385 0.001495 62.88441 2.14594 11.04745 -0.000927 0.000179 -0.000657 67.53816 2.34179 16.15205 0.000493 0.000915 -0.000796 4.66763 1.89886 2.53831 -0.000988 -0.000762 0.000550 65.22262 2.09432 7.64274 0.000599 -0.000375 0.000708 69.86497 2.35393 12.74645 -0.000339 0.000269 -0.001062 74.53007 2.62931 17.83481 -0.000893 0.000297 -0.000465 9.32272 1.93269 2.54558 0.000188 -0.000336 0.000247 13.98127 2.13795 7.63640 0.000876 0.000097 -0.000842 18.61702 2.54187 12.75931 0.001531 0.000595 0.000402 79.19739 2.92157 17.81815 -0.000098 -0.001035 0.000454 13.97633 1.85592 2.53983 0.000981 -0.000401 -0.000079 18.53705 2.20868 7.65908 -0.003390 0.001026 -0.001178 23.33807 2.87893 12.67553 0.000976 -0.002337 -0.000809 27.95770 3.17332 17.83619 -0.000102 -0.000643 -0.000745 18.62827 1.62996 2.51004 0.000039 -0.000694 -0.000617 23.31165 1.18327 7.46075 -0.003335 0.000952 -0.001740 27.91130 3.22255 12.74493 0.000959 -0.002862 0.000519 32.61120 3.32419 17.82684 -0.000767 -0.000420 0.000699 23.29089 1.27327 2.50724 -0.000332 -0.000173 0.000709 27.93013 0.83735 7.60769 -0.000630 0.001356 -0.000222 32.59006 3.41822 12.72971 -0.000557 -0.000393 0.000328 37.26197 3.35063 17.83148 -0.000016 -0.000792 0.001050 27.96209 1.01938 2.52652 0.000414 0.000732 -0.001293 32.60484 0.73325 7.63452 -0.000702 0.000713 0.001125 37.25871 3.43272 12.73317 -0.000336 -0.001017 0.001190 41.91542 3.26493 17.83880 0.000942 -0.000602 -0.000011 32.61669 0.88333 2.53680 -0.000434 0.000739 0.000834 37.27086 0.68998 7.64156 0.000819 0.000107 0.000767 41.91378 3.34808 12.74571 -0.000488 -0.000620 -0.001166 46.57909 3.07062 17.83455 -0.001034 -0.000703 0.000195 37.27191 0.84972 2.54449 0.000373 0.000436 -0.000123 41.93056 0.64833 7.63510 0.001060 -0.000184 -0.001184 46.56646 3.16015 12.75959 0.000751 -0.000958 0.000577 51.24605 2.77895 17.81715 0.000021 0.000833 0.000972 41.92600 0.92597 2.53908 0.000333 0.000594 -0.000134 46.48775 0.57748 7.65818 -0.003303 -0.001483 -0.001637 51.28854 2.82137 12.67466 0.000422 0.001985 -0.000063 55.90706 2.52645 17.83475 -0.000423 0.000603 -0.000697 46.57843 1.15168 2.51038 0.000374 0.000884 -0.000737 51.26184 1.59882 7.46155 -0.003522 -0.000283 -0.002075 55.85971 2.47899 12.74390 0.000773 0.002381 0.000554 60.56083 2.37612 17.82584 -0.000558 0.000511 0.000625 51.24182 1.51057 2.50812 -0.000693 0.000480 0.000560 55.88162 1.94617 7.60852 -0.000983 -0.000892 -0.000176 60.53991 2.28369 12.72987 -0.000767 0.000380 0.000254 65.21206 2.35006 17.83075 -0.000102 0.000568 0.000749 55.91358 1.76362 2.52790 0.000409 -0.000692 -0.000966 60.55639 2.04988 7.63584 -0.000869 -0.000919 0.000459 65.20927 2.26934 12.73356 -0.000747 0.000325 0.000944 69.86604 2.43492 17.83823 0.000860 0.000507 0.000014 6.99566 0.45870 3.40836 -0.000006 -0.000490 0.000021 11.65961 0.61814 8.50466 0.000490 -0.000305 -0.000110 72.20190 3.86112 13.62213 0.000574 0.001579 -0.001446 76.86157 4.21759 18.71667 0.000668 0.000255 -0.000923 11.65351 0.43828 3.41396 -0.000061 -0.000287 0.000035 16.30497 0.65365 8.57467 0.001740 0.002030 0.000105 20.97779 1.22165 13.67854 0.000484 0.000268 -0.002960 81.52764 1.60758 18.70612 -0.001197 0.000278 -0.001084 16.30735 0.27609 3.39570 0.000044 -0.000096 -0.002441 21.08598 2.83175 8.54318 -0.000590 -0.003690 0.000214 25.62240 1.67301 13.66790 0.000786 -0.002937 0.000729 30.28710 1.81525 18.69701 0.000592 -0.000589 -0.001565 20.95562 2.90753 3.42322 0.001241 -0.000549 -0.000752 25.60923 2.46771 8.51703 -0.002108 0.004804 0.002138 30.25932 1.94210 13.60172 -0.000100 -0.001604 -0.000557 34.93796 1.89898 18.69751 -0.000035 -0.000787 -0.000126 25.62945 2.60035 3.39362 -0.000090 0.000847 0.001396 30.27499 2.26973 8.48355 -0.000349 0.000689 -0.002584 34.92641 2.00209 13.59527 -0.000212 -0.001234 -0.000471 39.58861 1.86917 18.70211 -0.000227 -0.000920 -0.000135 30.28838 2.40928 3.39739 0.000794 0.000392 -0.001575 34.93557 2.18997 8.50399 0.000125 0.000084 0.000181 39.58854 1.96579 13.60425 -0.001187 -0.000745 -0.000452 44.24632 1.72739 18.70159 0.000326 -0.000412 -0.001832 34.94477 2.32361 3.40751 -0.000235 0.000599 -0.000498 39.60943 2.16582 8.50498 0.000820 0.000441 -0.000475 44.25080 1.83912 13.62236 0.000815 -0.001413 -0.001178 48.91093 1.48089 18.71641 0.000722 -0.000410 -0.000622 39.60258 2.34417 3.41352 0.000464 0.000242 -0.000353 44.25567 2.13186 8.57371 0.001280 -0.002078 0.000959 48.92807 1.56256 13.67798 -0.000362 -0.000956 -0.002395 53.57660 4.09197 18.70489 -0.001495 -0.000237 -0.000915 44.25685 2.50589 3.39511 -0.000160 0.000564 -0.002065 49.03596 2.86635 8.54335 -0.001311 0.004631 0.000441 53.57156 1.11295 13.66706 0.000217 0.002535 0.000950 58.23666 3.88545 18.69539 0.000582 0.000846 -0.001055 48.90564 2.79012 3.42377 0.000774 0.001150 -0.000422 53.56087 3.23011 8.51618 -0.002544 -0.003755 0.001714 58.20869 3.75906 13.60011 0.000046 0.001900 -0.000059 62.88760 3.80227 18.69633 -0.000130 0.000718 -0.000687 53.58015 3.09698 3.39413 -0.000531 -0.000485 0.001256 58.22641 3.42791 8.48293 -0.000284 -0.000406 -0.002708 62.87650 3.69972 13.59420 -0.000552 0.000749 -0.000578 67.53870 3.83202 18.70149 -0.000181 0.000814 -0.000592 58.23967 0.37293 3.39803 0.000211 -0.000408 -0.001858 62.88683 3.50877 8.50353 -0.000057 -0.000157 0.000475 67.53888 3.73550 13.60347 -0.000947 0.000565 -0.000506 72.19659 3.97246 18.70109 0.000418 0.000289 -0.001650 ----------------------------------------------------------------------------------- total drift: 0.003635 -0.001407 -0.003651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75467336 eV energy without entropy= -1495.89707334 energy(sigma->0) = -1495.79027336 d Force = 0.4372871E-05[-0.106E-05, 0.981E-05] d Energy = 0.4024128E-05 0.349E-06 d Force =-0.7139473E-01[-0.717E-01,-0.711E-01] d Ewald =-0.7139605E-01 0.132E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0741: real time 2.0733 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6800: real time 0.6939 FEWALD: cpu time 0.0166: real time 0.0166 real space projection operators: total allocation : 316213.45 KBytes max/ min on nodes : 4953.52 4928.91 ORTHCH: cpu time 23.9171: real time 23.9159 LOOP+: cpu time 1136.7443: real time 1136.3557 --------------------------------------- Iteration 9( 1) --------------------------------------- POTLOK: cpu time 0.3953: real time 0.4346 SETDIJ: cpu time 1.6621: real time 1.6612 EDDAV: cpu time 213.4151: real time 213.3200 DOS: cpu time 0.0636: real time 0.0636 CHARGE: cpu time 9.4440: real time 9.4381 MIXING: cpu time 0.0538: real time 0.0538 -------------------------------------------- LOOP: cpu time 225.0343: real time 224.9716 eigenvalue-minimisations : 18810 total energy-change (2. order) : 0.5550985E-03 (-0.6172653E-02) number of electron 1920.0000047 magnetization augmentation part 904.6657945 magnetization Broyden mixing: rms(total) = 0.45896E-02 rms(broyden)= 0.45892E-02 rms(prec ) = 0.48012E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76351126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57379462 PAW double counting = 199268.14117373 -199820.24698373 entropy T*S EENTRO = 0.14237548 eigenvalues EBANDS = -27923.47530384 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75411776 eV energy without entropy = -1495.89649324 energy(sigma->0) = -1495.78971163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- POTLOK: cpu time 0.3930: real time 0.3928 SETDIJ: cpu time 1.7681: real time 1.7672 EDDIAG: cpu time 43.7239: real time 43.7082 RMM-DIIS: cpu time 93.4618: real time 93.4230 ORTHCH: cpu time 12.3190: real time 12.3240 DOS: cpu time 0.0661: real time 0.0661 CHARGE: cpu time 11.4680: real time 11.4617 MIXING: cpu time 0.0590: real time 0.0590 -------------------------------------------- LOOP: cpu time 163.2590: real time 163.2020 eigenvalue-minimisations : 18772 total energy-change (2. order) :-0.7072093E-03 (-0.7121226E-03) number of electron 1920.0000047 magnetization augmentation part 904.6656828 magnetization Broyden mixing: rms(total) = 0.41563E-02 rms(broyden)= 0.41559E-02 rms(prec ) = 0.61843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6007 0.6007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76740045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57409191 PAW double counting = 199268.23290360 -199820.33801244 entropy T*S EENTRO = 0.14250293 eigenvalues EBANDS = -27923.47324776 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75482497 eV energy without entropy = -1495.89732790 energy(sigma->0) = -1495.79045071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- POTLOK: cpu time 0.3931: real time 0.3930 SETDIJ: cpu time 1.6405: real time 1.6397 EDDIAG: cpu time 39.6978: real time 39.6824 RMM-DIIS: cpu time 113.8171: real time 113.7635 ORTHCH: cpu time 11.2765: real time 11.2821 DOS: cpu time 0.0651: real time 0.0651 CHARGE: cpu time 9.4302: real time 9.4244 MIXING: cpu time 0.0626: real time 0.0626 -------------------------------------------- LOOP: cpu time 176.3828: real time 176.3128 eigenvalue-minimisations : 25785 total energy-change (2. order) : 0.5046817E-04 (-0.6867671E-04) number of electron 1920.0000047 magnetization augmentation part 904.6656632 magnetization Broyden mixing: rms(total) = 0.41707E-02 rms(broyden)= 0.41703E-02 rms(prec ) = 0.64539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5113 0.8154 0.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76984715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57405043 PAW double counting = 199268.22082759 -199820.32602437 entropy T*S EENTRO = 0.14228447 eigenvalues EBANDS = -27923.47040270 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75477451 eV energy without entropy = -1495.89705898 energy(sigma->0) = -1495.79034562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- POTLOK: cpu time 0.3936: real time 0.3935 SETDIJ: cpu time 1.6446: real time 1.6438 EDDIAG: cpu time 39.7235: real time 39.7081 RMM-DIIS: cpu time 97.2695: real time 97.2280 ORTHCH: cpu time 11.2682: real time 11.2710 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.4444: real time 9.4385 MIXING: cpu time 0.0606: real time 0.0606 -------------------------------------------- LOOP: cpu time 159.8694: real time 159.8086 eigenvalue-minimisations : 21886 total energy-change (2. order) : 0.2821407E-04 (-0.3756576E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656520 magnetization Broyden mixing: rms(total) = 0.17914E-02 rms(broyden)= 0.17908E-02 rms(prec ) = 0.21730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4650 0.5968 0.5968 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76818828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57406956 PAW double counting = 199268.23614093 -199820.34105068 entropy T*S EENTRO = 0.14241452 eigenvalues EBANDS = -27923.47246956 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75474629 eV energy without entropy = -1495.89716081 energy(sigma->0) = -1495.79034992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- POTLOK: cpu time 0.3980: real time 0.3979 SETDIJ: cpu time 1.6538: real time 1.6529 EDDIAG: cpu time 39.6463: real time 39.6820 RMM-DIIS: cpu time 77.4712: real time 77.4457 ORTHCH: cpu time 11.2314: real time 11.2407 DOS: cpu time 0.0648: real time 0.0648 CHARGE: cpu time 9.4405: real time 9.4345 MIXING: cpu time 0.0612: real time 0.0612 -------------------------------------------- LOOP: cpu time 139.9671: real time 139.9796 eigenvalue-minimisations : 17378 total energy-change (2. order) : 0.2678105E-05 (-0.1500932E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656731 magnetization Broyden mixing: rms(total) = 0.12628E-02 rms(broyden)= 0.12619E-02 rms(prec ) = 0.15088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6687 1.1051 1.1051 0.1932 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76838535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57405219 PAW double counting = 199268.23635885 -199820.34124875 entropy T*S EENTRO = 0.14239159 eigenvalues EBANDS = -27923.47224936 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75474361 eV energy without entropy = -1495.89713520 energy(sigma->0) = -1495.79034151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- POTLOK: cpu time 0.3907: real time 0.3932 SETDIJ: cpu time 1.6407: real time 1.6398 EDDIAG: cpu time 39.8125: real time 39.7971 RMM-DIIS: cpu time 80.8437: real time 80.8064 ORTHCH: cpu time 11.3253: real time 11.3305 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.4524: real time 9.4453 MIXING: cpu time 0.0682: real time 0.0682 -------------------------------------------- LOOP: cpu time 143.5984: real time 143.5454 eigenvalue-minimisations : 18012 total energy-change (2. order) :-0.2202083E-05 (-0.1505636E-05) number of electron 1920.0000047 magnetization augmentation part 904.6656586 magnetization Broyden mixing: rms(total) = 0.14529E-02 rms(broyden)= 0.14521E-02 rms(prec ) = 0.17705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7437 1.5055 1.5055 0.2990 0.1927 0.2160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76846385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57404938 PAW double counting = 199268.24023736 -199820.34500721 entropy T*S EENTRO = 0.14240604 eigenvalues EBANDS = -27923.47230476 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75474582 eV energy without entropy = -1495.89715186 energy(sigma->0) = -1495.79034733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- POTLOK: cpu time 0.4105: real time 0.4175 SETDIJ: cpu time 1.6415: real time 1.6408 EDDIAG: cpu time 39.8011: real time 39.7870 RMM-DIIS: cpu time 69.4404: real time 69.4089 ORTHCH: cpu time 11.2505: real time 11.2555 DOS: cpu time 0.0638: real time 0.0638 CHARGE: cpu time 9.4585: real time 9.4525 MIXING: cpu time 0.0667: real time 0.0667 -------------------------------------------- LOOP: cpu time 132.1331: real time 132.0928 eigenvalue-minimisations : 15539 total energy-change (2. order) : 0.2629939E-05 (-0.7183567E-06) number of electron 1920.0000047 magnetization augmentation part 904.6656747 magnetization Broyden mixing: rms(total) = 0.44792E-03 rms(broyden)= 0.44548E-03 rms(prec ) = 0.60879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 1.5778 1.5778 0.5256 0.3014 0.1887 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76793115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57402915 PAW double counting = 199268.24162495 -199820.34623916 entropy T*S EENTRO = 0.14240043 eigenvalues EBANDS = -27923.47296462 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75474319 eV energy without entropy = -1495.89714361 energy(sigma->0) = -1495.79034329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- POTLOK: cpu time 0.3973: real time 0.3971 SETDIJ: cpu time 1.6437: real time 1.6428 EDDIAG: cpu time 40.3920: real time 40.3773 RMM-DIIS: cpu time 65.5941: real time 65.5647 ORTHCH: cpu time 11.2425: real time 11.2468 DOS: cpu time 0.0655: real time 0.0655 -------------------------------------------- LOOP: cpu time 119.3351: real time 119.2942 eigenvalue-minimisations : 14760 total energy-change (2. order) :-0.1784065E-07 (-0.3542218E-06) number of electron 1920.0000047 magnetization augmentation part 904.6656747 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.87257241 -Hartree energ DENC = -37694.76805475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57402933 PAW double counting = 199268.24082962 -199820.34541449 entropy T*S EENTRO = 0.14239771 eigenvalues EBANDS = -27923.47286786 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75474320 eV energy without entropy = -1495.89714092 energy(sigma->0) = -1495.79034263 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0941 2 -51.0984 3 -51.0931 4 -51.0964 5 -51.1100 6 -51.1008 7 -51.0659 8 -51.0800 9 -51.1127 10 -51.0634 11 -51.0720 12 -51.0667 13 -51.1016 14 -50.9644 15 -51.0485 16 -51.0674 17 -51.0769 18 -51.0536 19 -50.9659 20 -51.0982 21 -51.0778 22 -51.0746 23 -51.0835 24 -51.1070 25 -51.0943 26 -51.0987 27 -51.0932 28 -51.0959 29 -51.1100 30 -51.1016 31 -51.0665 32 -51.0790 33 -51.1134 34 -51.0644 35 -51.0719 36 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118 -51.0868 119 -51.0988 120 -51.1021 121 -51.1072 122 -51.0912 123 -51.0881 124 -51.0818 125 -51.1088 126 -51.0545 127 -51.0683 128 -51.0821 129 -51.0940 130 -50.9212 131 -51.0476 132 -51.0887 133 -51.0668 134 -50.9205 135 -51.0088 136 -51.1079 137 -51.0601 138 -51.0405 139 -51.0804 140 -51.1123 141 -51.0876 142 -51.0864 143 -51.0988 144 -51.1030 145 -51.1071 146 -51.0826 147 -51.0744 148 -51.0780 149 -51.0985 150 -50.9656 151 -51.0541 152 -51.0779 153 -51.0673 154 -51.0478 155 -50.9655 156 -51.1022 157 -51.0662 158 -51.0727 159 -51.0636 160 -51.1133 161 -51.0792 162 -51.0664 163 -51.1015 164 -51.1101 165 -51.0959 166 -51.0932 167 -51.0986 168 -51.0944 169 -51.1070 170 -51.0840 171 -51.0746 172 -51.0779 173 -51.0985 174 -50.9676 175 -51.0534 176 -51.0767 177 -51.0679 178 -51.0482 179 -50.9636 180 -51.1015 181 -51.0669 182 -51.0721 183 -51.0630 184 -51.1126 185 -51.0799 186 -51.0657 187 -51.1005 188 -51.1101 189 -51.0963 190 -51.0930 191 -51.0983 192 -51.0943 E-fermi : 5.9156 XC(G=0): 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21.08580 2.83116 8.54335 -0.001334 -0.002566 -0.000567 25.62246 1.67263 13.66807 0.001182 -0.002471 0.000915 30.28709 1.81517 18.69690 0.000386 -0.000497 -0.000617 20.95573 2.90741 3.42321 0.000502 -0.000551 -0.000735 25.60891 2.46837 8.51727 -0.002205 0.003201 0.001012 30.25934 1.94189 13.60172 -0.000109 -0.001210 0.000310 34.93797 1.89889 18.69754 -0.000232 -0.000805 -0.000367 25.62951 2.60045 3.39384 -0.000191 0.000572 0.000551 30.27491 2.26984 8.48337 -0.000283 0.000861 -0.001587 34.92637 2.00192 13.59529 -0.000440 -0.000914 -0.000650 39.58861 1.86905 18.70215 0.000158 -0.000887 -0.000322 30.28843 2.40934 3.39729 0.000346 0.000564 -0.000783 34.93560 2.18998 8.50405 -0.000125 0.000020 -0.000249 39.58842 1.96567 13.60424 -0.000260 -0.000681 -0.000552 44.24634 1.72732 18.70155 0.000267 -0.000478 -0.001296 34.94476 2.32368 3.40751 0.000249 0.000580 -0.000842 39.60959 2.16585 8.50491 0.001054 0.000351 -0.000057 44.25081 1.83893 13.62233 0.000272 -0.001054 -0.000912 48.91098 1.48082 18.71635 0.000319 -0.000394 -0.000358 39.60264 2.34419 3.41355 0.000307 0.000373 -0.000380 44.25572 2.13161 8.57394 0.000738 -0.001773 0.000773 48.92815 1.56249 13.67790 -0.000792 -0.000911 -0.002724 53.57653 4.09197 18.70481 -0.000901 0.000014 -0.000058 44.25684 2.50597 3.39489 -0.000261 0.000752 -0.001242 49.03572 2.86705 8.54356 -0.001322 0.003534 0.000002 53.57156 1.11328 13.66725 0.000934 0.002163 0.000411 58.23666 3.88556 18.69532 0.000259 0.000690 -0.000560 48.90569 2.79031 3.42381 0.000415 0.001006 -0.000696 53.56052 3.22957 8.51639 -0.002450 -0.002360 0.001448 58.20869 3.75931 13.60015 -0.000499 0.001347 0.000104 62.88759 3.80236 18.69631 -0.000174 0.000588 -0.000567 53.58016 3.09691 3.39435 -0.000499 -0.000240 0.000402 58.22632 3.42784 8.48274 -0.000527 -0.000674 -0.001141 62.87642 3.69982 13.59421 -0.000902 0.000545 -0.000719 67.53871 3.83212 18.70148 -0.000071 0.000767 -0.000549 58.23967 0.37286 3.39795 -0.000070 -0.000366 -0.000912 62.88684 3.50876 8.50361 -0.000373 -0.000197 -0.000047 67.53877 3.73559 13.60345 -0.000041 0.000360 -0.000647 72.19662 3.97251 18.70107 0.000349 0.000320 -0.001439 ----------------------------------------------------------------------------------- total drift: 0.003453 -0.001223 -0.003694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75474320 eV energy without entropy= -1495.89714092 energy(sigma->0) = -1495.79034263 d Force = 0.7208605E-04[ 0.617E-04, 0.825E-04] d Energy = 0.6984381E-04 0.224E-05 d Force = 0.3382985E-01[ 0.332E-01, 0.345E-01] d Ewald = 0.3382721E-01 0.264E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0765: real time 2.0755 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000070 1 .order -0.000072 -0.000082 -0.000062 (g-gl).g = 0.353E-04 g.g = 0.364E-04 gl.gl = 0.166E-03 g(Force) = 0.364E-04 g(Stress)= 0.000E+00 ortho = 0.281E-05 gamma = 0.21217 trial = 2.22896 opt step = 8.85093 (harmonic = 8.85093) maximal distance =0.00277315 next E = -1495.754837 (d E = -0.00016) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6829: real time 0.7148 FEWALD: cpu time 0.0167: real time 0.0167 real space projection operators: total allocation : 316214.30 KBytes max/ min on nodes : 4953.23 4929.33 ORTHCH: cpu time 23.8870: real time 23.8856 LOOP+: cpu time 1474.2739: real time 1473.8477 --------------------------------------- Iteration 10( 1) --------------------------------------- POTLOK: cpu time 0.3989: real time 0.4058 SETDIJ: cpu time 1.6574: real time 1.6566 EDDAV: cpu time 211.8418: real time 211.7517 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.4703: real time 9.4642 MIXING: cpu time 0.0536: real time 0.0536 -------------------------------------------- LOOP: cpu time 223.4876: real time 223.3973 eigenvalue-minimisations : 18675 total energy-change (2. order) : 0.5410509E-02 (-0.5452845E-01) number of electron 1920.0000047 magnetization augmentation part 904.6663881 magnetization Broyden mixing: rms(total) = 0.13549E-01 rms(broyden)= 0.13549E-01 rms(prec ) = 0.14125E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.67424252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57425771 PAW double counting = 199268.24052359 -199820.34505460 entropy T*S EENTRO = 0.14235471 eigenvalues EBANDS = -27923.46861163 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.74933268 eV energy without entropy = -1495.89168739 energy(sigma->0) = -1495.78492135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- POTLOK: cpu time 0.4088: real time 0.4081 SETDIJ: cpu time 1.6437: real time 1.6430 EDDIAG: cpu time 39.9504: real time 39.9362 RMM-DIIS: cpu time 83.1631: real time 83.1254 ORTHCH: cpu time 11.3147: real time 11.3190 DOS: cpu time 0.0644: real time 0.0644 CHARGE: cpu time 9.4158: real time 9.4097 MIXING: cpu time 0.0584: real time 0.0584 -------------------------------------------- LOOP: cpu time 146.0193: real time 145.9642 eigenvalue-minimisations : 18778 total energy-change (2. order) :-0.6207071E-02 (-0.6290700E-02) number of electron 1920.0000047 magnetization augmentation part 904.6657602 magnetization Broyden mixing: rms(total) = 0.11716E-01 rms(broyden)= 0.11715E-01 rms(prec ) = 0.17152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 0.6182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.69210987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57537146 PAW double counting = 199268.70685779 -199820.80928295 entropy T*S EENTRO = 0.14263006 eigenvalues EBANDS = -27923.46044630 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75553975 eV energy without entropy = -1495.89816981 energy(sigma->0) = -1495.79119726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- POTLOK: cpu time 0.3882: real time 0.3880 SETDIJ: cpu time 1.6431: real time 1.6423 EDDIAG: cpu time 40.5165: real time 40.5017 RMM-DIIS: cpu time 115.1826: real time 115.1303 ORTHCH: cpu time 11.2755: real time 11.2805 DOS: cpu time 0.0660: real time 0.0659 CHARGE: cpu time 9.4178: real time 9.4117 MIXING: cpu time 0.0579: real time 0.0579 -------------------------------------------- LOOP: cpu time 178.5477: real time 178.4784 eigenvalue-minimisations : 26038 total energy-change (2. order) : 0.3971043E-03 (-0.6078936E-03) number of electron 1920.0000047 magnetization augmentation part 904.6657415 magnetization Broyden mixing: rms(total) = 0.12551E-01 rms(broyden)= 0.12551E-01 rms(prec ) = 0.19591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5120 0.8128 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.69542908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57515348 PAW double counting = 199268.64885808 -199820.75144321 entropy T*S EENTRO = 0.14209244 eigenvalues EBANDS = -27923.45581442 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75514264 eV energy without entropy = -1495.89723508 energy(sigma->0) = -1495.79066575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- POTLOK: cpu time 0.3880: real time 0.3879 SETDIJ: cpu time 1.6453: real time 1.6444 EDDIAG: cpu time 39.7646: real time 39.7500 RMM-DIIS: cpu time 98.4261: real time 98.3842 ORTHCH: cpu time 11.2662: real time 11.2716 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.4187: real time 9.4127 MIXING: cpu time 0.0713: real time 0.0713 -------------------------------------------- LOOP: cpu time 161.0459: real time 160.9878 eigenvalue-minimisations : 22294 total energy-change (2. order) : 0.2534428E-03 (-0.3536511E-04) number of electron 1920.0000047 magnetization augmentation part 904.6657460 magnetization Broyden mixing: rms(total) = 0.54822E-02 rms(broyden)= 0.54818E-02 rms(prec ) = 0.67561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4587 0.5880 0.5880 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68863676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57509317 PAW double counting = 199268.65075877 -199820.75246766 entropy T*S EENTRO = 0.14246694 eigenvalues EBANDS = -27923.46354372 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75488920 eV energy without entropy = -1495.89735614 energy(sigma->0) = -1495.79050594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- POTLOK: cpu time 0.3971: real time 0.3969 SETDIJ: cpu time 1.6404: real time 1.6396 EDDIAG: cpu time 40.5536: real time 40.5396 RMM-DIIS: cpu time 96.9062: real time 96.8607 ORTHCH: cpu time 11.2386: real time 11.2428 DOS: cpu time 0.0652: real time 0.0651 CHARGE: cpu time 9.3952: real time 9.3896 MIXING: cpu time 0.0591: real time 0.0591 -------------------------------------------- LOOP: cpu time 160.2552: real time 160.1934 eigenvalue-minimisations : 21975 total energy-change (2. order) : 0.2671129E-04 (-0.1373408E-04) number of electron 1920.0000047 magnetization augmentation part 904.6657870 magnetization Broyden mixing: rms(total) = 0.38588E-02 rms(broyden)= 0.38584E-02 rms(prec ) = 0.45873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 1.0523 1.0523 0.2764 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68944664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57503589 PAW double counting = 199268.63583345 -199820.73741374 entropy T*S EENTRO = 0.14238051 eigenvalues EBANDS = -27923.46269203 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75486249 eV energy without entropy = -1495.89724300 energy(sigma->0) = -1495.79045762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- POTLOK: cpu time 0.3930: real time 0.3929 SETDIJ: cpu time 1.6437: real time 1.6430 EDDIAG: cpu time 39.6776: real time 39.6634 RMM-DIIS: cpu time 99.4520: real time 99.4104 ORTHCH: cpu time 11.2520: real time 11.2568 DOS: cpu time 0.0641: real time 0.0641 CHARGE: cpu time 9.4268: real time 9.4205 MIXING: cpu time 0.0645: real time 0.0645 -------------------------------------------- LOOP: cpu time 161.9737: real time 161.9156 eigenvalue-minimisations : 22559 total energy-change (2. order) :-0.1801120E-04 (-0.1323164E-04) number of electron 1920.0000047 magnetization augmentation part 904.6657436 magnetization Broyden mixing: rms(total) = 0.43368E-02 rms(broyden)= 0.43365E-02 rms(prec ) = 0.52184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 1.5339 1.5339 0.3027 0.1895 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68973578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57500047 PAW double counting = 199268.60886677 -199820.71007398 entropy T*S EENTRO = 0.14240146 eigenvalues EBANDS = -27923.46277951 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75488050 eV energy without entropy = -1495.89728196 energy(sigma->0) = -1495.79048087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- POTLOK: cpu time 0.3980: real time 0.3979 SETDIJ: cpu time 1.6455: real time 1.6447 EDDIAG: cpu time 39.6587: real time 39.6450 RMM-DIIS: cpu time 91.2484: real time 91.2077 ORTHCH: cpu time 11.2219: real time 11.2266 DOS: cpu time 0.0657: real time 0.0657 CHARGE: cpu time 9.4439: real time 9.4380 MIXING: cpu time 0.0659: real time 0.0659 -------------------------------------------- LOOP: cpu time 153.7479: real time 153.6915 eigenvalue-minimisations : 20660 total energy-change (2. order) : 0.1905390E-04 (-0.6576634E-05) number of electron 1920.0000047 magnetization augmentation part 904.6658213 magnetization Broyden mixing: rms(total) = 0.16066E-02 rms(broyden)= 0.16058E-02 rms(prec ) = 0.23606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 1.6019 1.6019 0.4573 0.3004 0.1848 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68650961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57487609 PAW double counting = 199268.53764594 -199820.63818379 entropy T*S EENTRO = 0.14242375 eigenvalues EBANDS = -27923.46655389 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75486145 eV energy without entropy = -1495.89728519 energy(sigma->0) = -1495.79046738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- POTLOK: cpu time 0.4028: real time 0.4027 SETDIJ: cpu time 1.6428: real time 1.6419 EDDIAG: cpu time 39.6014: real time 39.5867 RMM-DIIS: cpu time 82.6152: real time 82.5791 ORTHCH: cpu time 11.5779: real time 11.5841 DOS: cpu time 0.0657: real time 0.0657 CHARGE: cpu time 9.9265: real time 9.9207 MIXING: cpu time 0.0740: real time 0.0740 -------------------------------------------- LOOP: cpu time 145.9064: real time 145.8548 eigenvalue-minimisations : 18404 total energy-change (2. order) : 0.1012115E-05 (-0.4014753E-05) number of electron 1920.0000047 magnetization augmentation part 904.6658554 magnetization Broyden mixing: rms(total) = 0.11082E-02 rms(broyden)= 0.11072E-02 rms(prec ) = 0.16774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 1.9088 1.2901 0.9934 0.2816 0.2331 0.1834 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68672824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57486385 PAW double counting = 199268.51755947 -199820.61799973 entropy T*S EENTRO = 0.14238821 eigenvalues EBANDS = -27923.46638405 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75486043 eV energy without entropy = -1495.89724864 energy(sigma->0) = -1495.79045749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- POTLOK: cpu time 0.3945: real time 0.3944 SETDIJ: cpu time 1.6388: real time 1.6380 EDDIAG: cpu time 39.7980: real time 39.7836 RMM-DIIS: cpu time 76.1962: real time 76.1618 ORTHCH: cpu time 11.2948: real time 11.3001 DOS: cpu time 0.0649: real time 0.0648 CHARGE: cpu time 9.4752: real time 9.4690 MIXING: cpu time 0.0725: real time 0.0725 -------------------------------------------- LOOP: cpu time 138.9350: real time 138.8843 eigenvalue-minimisations : 17092 total energy-change (2. order) : 0.1069071E-05 (-0.7869905E-06) number of electron 1920.0000047 magnetization augmentation part 904.6658469 magnetization Broyden mixing: rms(total) = 0.92018E-03 rms(broyden)= 0.91899E-03 rms(prec ) = 0.11666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 1.9893 1.1798 1.1798 0.2877 0.2877 0.2235 0.1812 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68737974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57492038 PAW double counting = 199268.50365811 -199820.60388681 entropy T*S EENTRO = 0.14241613 eigenvalues EBANDS = -27923.46602749 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75485937 eV energy without entropy = -1495.89727550 energy(sigma->0) = -1495.79046340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- POTLOK: cpu time 0.3946: real time 0.3945 SETDIJ: cpu time 1.6482: real time 1.6474 EDDIAG: cpu time 39.6088: real time 39.5935 RMM-DIIS: cpu time 57.5403: real time 57.5150 ORTHCH: cpu time 11.1851: real time 11.1896 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.4305: real time 9.4247 MIXING: cpu time 0.0760: real time 0.0760 -------------------------------------------- LOOP: cpu time 119.9488: real time 119.9060 eigenvalue-minimisations : 12816 total energy-change (2. order) : 0.1329405E-05 (-0.1697605E-06) number of electron 1920.0000047 magnetization augmentation part 904.6658254 magnetization Broyden mixing: rms(total) = 0.47530E-03 rms(broyden)= 0.47301E-03 rms(prec ) = 0.54433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 2.0141 1.2041 1.2041 0.3770 0.3770 0.2727 0.2108 0.1935 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68802087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57494648 PAW double counting = 199268.50121448 -199820.60137599 entropy T*S EENTRO = 0.14240979 eigenvalues EBANDS = -27923.46547199 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75485804 eV energy without entropy = -1495.89726783 energy(sigma->0) = -1495.79046048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- POTLOK: cpu time 0.3953: real time 0.3952 SETDIJ: cpu time 1.6462: real time 1.6453 EDDIAG: cpu time 39.6401: real time 39.6255 RMM-DIIS: cpu time 53.2122: real time 53.1885 ORTHCH: cpu time 11.2076: real time 11.2110 DOS: cpu time 0.0635: real time 0.0634 -------------------------------------------- LOOP: cpu time 106.1649: real time 106.1290 eigenvalue-minimisations : 11882 total energy-change (2. order) : 0.1257868E-06 (-0.1254867E-06) number of electron 1920.0000047 magnetization augmentation part 904.6658254 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.96546957 -Hartree energ DENC = -37694.68826323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57495231 PAW double counting = 199268.50235243 -199820.60248673 entropy T*S EENTRO = 0.14240417 eigenvalues EBANDS = -27923.46525691 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75485791 eV energy without entropy = -1495.89726208 energy(sigma->0) = -1495.79045895 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the 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0.983E-04 0.186E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 27.95943 1.72520 20.37821 0.000622 -0.000433 -0.001240 60.56815 0.50435 5.08674 -0.002015 0.000124 0.001162 65.22014 0.73149 10.18661 0.000562 -0.000268 0.001520 69.86706 3.86774 15.29236 0.000239 0.000492 -0.001299 32.61736 1.86646 20.37795 -0.001583 -0.000501 0.000738 9.32972 0.54063 5.09590 0.000582 -0.000020 0.001383 69.88086 0.81246 10.20762 0.000730 0.000461 -0.002181 74.52652 1.14304 15.29529 0.001312 -0.000034 0.001690 37.26803 1.89693 20.38296 0.001330 -0.000690 0.000677 13.99691 0.48114 5.08943 0.002052 -0.000399 -0.001980 18.64632 1.01162 10.17302 0.002166 -0.001380 0.000627 23.29964 1.44881 15.26616 -0.000295 -0.000046 0.001811 41.91906 1.81415 20.38323 0.000674 -0.000597 -0.001135 18.63386 3.12811 5.02181 -0.002011 -0.001797 0.000628 23.17086 1.37052 10.14535 0.001425 -0.000189 0.002454 27.94833 1.73413 15.29621 0.000328 -0.001351 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-0.000605 30.28859 2.40949 3.39700 -0.001066 0.001084 0.001624 34.93572 2.19001 8.50423 -0.000727 -0.000122 -0.001418 39.58805 1.96534 13.60423 0.002173 -0.000704 -0.000357 44.24639 1.72713 18.70144 0.000335 -0.000696 0.000565 34.94471 2.32390 3.40749 0.001434 0.000530 -0.001682 39.61006 2.16597 8.50471 0.001182 0.000225 0.001281 44.25085 1.83837 13.62224 -0.000912 0.000002 0.000281 48.91112 1.48061 18.71618 -0.000695 -0.000373 -0.000044 39.60281 2.34425 3.41362 -0.000448 0.000709 -0.000637 44.25587 2.13086 8.57463 -0.000489 -0.001066 0.000217 48.92838 1.56227 13.67768 -0.001538 -0.000712 -0.001916 53.57630 4.09196 18.70457 0.000409 0.000841 0.003003 44.25681 2.50618 3.39423 0.000147 0.001299 0.001153 49.03499 2.86913 8.54417 -0.001338 0.000542 -0.002255 53.57156 1.11426 13.66781 0.002132 0.001579 0.000547 58.23665 3.88591 18.69510 -0.000903 0.000346 0.001219 48.90582 2.79087 3.42392 0.000056 0.000677 -0.000910 53.55945 3.22797 8.51703 -0.002200 0.001574 -0.000369 58.20870 3.76007 13.60029 -0.001637 0.000258 0.001714 62.88755 3.80262 18.69625 -0.000243 0.000402 -0.000068 53.58017 3.09670 3.39500 -0.001219 0.000431 -0.002098 58.22607 3.42762 8.48217 -0.001012 -0.001076 0.002577 62.87619 3.70012 13.59425 -0.001328 -0.000041 -0.001033 67.53873 3.83241 18.70143 0.000212 0.000614 -0.000481 58.23965 0.37267 3.39769 -0.001149 -0.000342 0.002104 62.88689 3.50873 8.50386 -0.001081 -0.000320 -0.001709 67.53846 3.73587 13.60338 0.001683 -0.000010 -0.000786 72.19671 3.97267 18.70101 0.000440 0.000401 -0.000389 ----------------------------------------------------------------------------------- total drift: 0.002635 -0.000212 -0.002312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75485791 eV energy without entropy= -1495.89726208 energy(sigma->0) = -1495.79045895 d Force = 0.1077774E-03[ 0.322E-04, 0.183E-03] d Energy = 0.1147064E-03-0.693E-05 d Force = 0.9289452E-01[ 0.872E-01, 0.986E-01] d Ewald = 0.9289716E-01-0.265E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0792: real time 2.0784 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6793: real time 0.7033 FEWALD: cpu time 0.0166: real time 0.0166 real space projection operators: total allocation : 316212.05 KBytes max/ min on nodes : 4952.95 4929.05 ORTHCH: cpu time 23.8883: real time 23.8886 LOOP+: cpu time 1910.2461: real time 1909.5560 --------------------------------------- Iteration 11( 1) --------------------------------------- POTLOK: cpu time 0.4204: real time 0.4251 SETDIJ: cpu time 1.7947: real time 1.7939 EDDAV: cpu time 219.4042: real time 219.3096 DOS: cpu time 0.0650: real time 0.0649 CHARGE: cpu time 9.4820: real time 9.4760 MIXING: cpu time 0.0606: real time 0.0606 -------------------------------------------- LOOP: cpu time 231.2273: real time 231.1304 eigenvalue-minimisations : 18972 total energy-change (2. order) : 0.4372915E-03 (-0.4897162E-02) number of electron 1920.0000048 magnetization augmentation part 904.6659104 magnetization Broyden mixing: rms(total) = 0.41622E-02 rms(broyden)= 0.41618E-02 rms(prec ) = 0.43233E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71174773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57510978 PAW double counting = 199268.50250419 -199820.60259446 entropy T*S EENTRO = 0.14244033 eigenvalues EBANDS = -27923.46701169 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75442074 eV energy without entropy = -1495.89686107 energy(sigma->0) = -1495.79003083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- POTLOK: cpu time 0.3957: real time 0.3956 SETDIJ: cpu time 1.6479: real time 1.6471 EDDIAG: cpu time 39.7445: real time 39.7302 RMM-DIIS: cpu time 83.9702: real time 83.9320 ORTHCH: cpu time 11.2072: real time 11.2096 DOS: cpu time 0.0658: real time 0.0657 CHARGE: cpu time 9.4450: real time 9.4391 MIXING: cpu time 0.0624: real time 0.0624 -------------------------------------------- LOOP: cpu time 146.5387: real time 146.4817 eigenvalue-minimisations : 18798 total energy-change (2. order) :-0.5638533E-03 (-0.5729892E-03) number of electron 1920.0000048 magnetization augmentation part 904.6658202 magnetization Broyden mixing: rms(total) = 0.36278E-02 rms(broyden)= 0.36274E-02 rms(prec ) = 0.48281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6030 0.6030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71616486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57527465 PAW double counting = 199268.58390793 -199820.68375959 entropy T*S EENTRO = 0.14249204 eigenvalues EBANDS = -27923.46361363 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75498460 eV energy without entropy = -1495.89747664 energy(sigma->0) = -1495.79060761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- POTLOK: cpu time 0.3966: real time 0.3964 SETDIJ: cpu time 1.6439: real time 1.6432 EDDIAG: cpu time 39.6904: real time 39.6760 RMM-DIIS: cpu time 111.3282: real time 111.2784 ORTHCH: cpu time 11.2442: real time 11.2498 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.4487: real time 9.4431 MIXING: cpu time 0.0640: real time 0.0640 -------------------------------------------- LOOP: cpu time 173.8808: real time 173.8157 eigenvalue-minimisations : 25195 total energy-change (2. order) : 0.4131178E-04 (-0.5664599E-04) number of electron 1920.0000048 magnetization augmentation part 904.6658278 magnetization Broyden mixing: rms(total) = 0.35348E-02 rms(broyden)= 0.35344E-02 rms(prec ) = 0.52873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5141 0.7816 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71466511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57524086 PAW double counting = 199268.57707318 -199820.67706786 entropy T*S EENTRO = 0.14238823 eigenvalues EBANDS = -27923.46479142 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75494329 eV energy without entropy = -1495.89733151 energy(sigma->0) = -1495.79054034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- POTLOK: cpu time 0.3926: real time 0.3924 SETDIJ: cpu time 1.6508: real time 1.6501 EDDIAG: cpu time 39.7339: real time 39.7195 RMM-DIIS: cpu time 97.3766: real time 97.3335 ORTHCH: cpu time 11.2865: real time 11.2894 DOS: cpu time 0.0645: real time 0.0645 CHARGE: cpu time 9.4651: real time 9.4588 MIXING: cpu time 0.0662: real time 0.0662 -------------------------------------------- LOOP: cpu time 160.0362: real time 159.9744 eigenvalue-minimisations : 22020 total energy-change (2. order) : 0.1812907E-04 (-0.3693125E-05) number of electron 1920.0000048 magnetization augmentation part 904.6658503 magnetization Broyden mixing: rms(total) = 0.19375E-02 rms(broyden)= 0.19369E-02 rms(prec ) = 0.24690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4466 0.6899 0.4338 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71372227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57524678 PAW double counting = 199268.59980817 -199820.69968505 entropy T*S EENTRO = 0.14247720 eigenvalues EBANDS = -27923.46592883 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75492516 eV energy without entropy = -1495.89740236 energy(sigma->0) = -1495.79054446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- POTLOK: cpu time 0.3937: real time 0.3936 SETDIJ: cpu time 1.6511: real time 1.6502 EDDIAG: cpu time 39.8065: real time 39.7926 RMM-DIIS: cpu time 77.0812: real time 77.0467 ORTHCH: cpu time 11.2827: real time 11.2866 DOS: cpu time 0.0641: real time 0.0640 CHARGE: cpu time 9.4333: real time 9.4276 MIXING: cpu time 0.0659: real time 0.0659 -------------------------------------------- LOOP: cpu time 139.7784: real time 139.7272 eigenvalue-minimisations : 17264 total energy-change (2. order) : 0.4544971E-05 (-0.1807380E-05) number of electron 1920.0000048 magnetization augmentation part 904.6658420 magnetization Broyden mixing: rms(total) = 0.11550E-02 rms(broyden)= 0.11541E-02 rms(prec ) = 0.13169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 1.0670 1.0670 0.2893 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71534151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57524874 PAW double counting = 199268.60750638 -199820.70736840 entropy T*S EENTRO = 0.14243582 eigenvalues EBANDS = -27923.46428050 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75492061 eV energy without entropy = -1495.89735643 energy(sigma->0) = -1495.79052957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- POTLOK: cpu time 0.4029: real time 0.4117 SETDIJ: cpu time 1.6450: real time 1.6443 EDDIAG: cpu time 39.7219: real time 39.7081 RMM-DIIS: cpu time 79.1979: real time 79.1634 ORTHCH: cpu time 11.2682: real time 11.2747 DOS: cpu time 0.0621: real time 0.0621 CHARGE: cpu time 9.4550: real time 9.4494 MIXING: cpu time 0.0685: real time 0.0685 -------------------------------------------- LOOP: cpu time 141.8215: real time 141.7821 eigenvalue-minimisations : 17787 total energy-change (2. order) :-0.2293848E-05 (-0.1437773E-05) number of electron 1920.0000048 magnetization augmentation part 904.6658072 magnetization Broyden mixing: rms(total) = 0.14094E-02 rms(broyden)= 0.14086E-02 rms(prec ) = 0.17478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7484 1.5136 1.5136 0.2944 0.2263 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71569827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57527415 PAW double counting = 199268.62225976 -199820.72201053 entropy T*S EENTRO = 0.14246643 eigenvalues EBANDS = -27923.46409330 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75492291 eV energy without entropy = -1495.89738934 energy(sigma->0) = -1495.79053951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- POTLOK: cpu time 0.3911: real time 0.3910 SETDIJ: cpu time 1.6503: real time 1.6495 EDDIAG: cpu time 39.6391: real time 39.6242 RMM-DIIS: cpu time 66.1022: real time 66.0723 ORTHCH: cpu time 11.2079: real time 11.2126 DOS: cpu time 0.0639: real time 0.0638 CHARGE: cpu time 9.4570: real time 9.4513 MIXING: cpu time 0.0665: real time 0.0664 -------------------------------------------- LOOP: cpu time 128.5778: real time 128.5311 eigenvalue-minimisations : 14764 total energy-change (2. order) : 0.2418237E-05 (-0.5036651E-06) number of electron 1920.0000048 magnetization augmentation part 904.6658376 magnetization Broyden mixing: rms(total) = 0.50844E-03 rms(broyden)= 0.50629E-03 rms(prec ) = 0.65796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 1.5899 1.5899 0.4409 0.3010 0.1879 0.2252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71552923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57526349 PAW double counting = 199268.64095333 -199820.74061779 entropy T*S EENTRO = 0.14244887 eigenvalues EBANDS = -27923.46431801 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75492049 eV energy without entropy = -1495.89736935 energy(sigma->0) = -1495.79053270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- POTLOK: cpu time 0.3967: real time 0.3965 SETDIJ: cpu time 1.6447: real time 1.6440 EDDIAG: cpu time 39.8235: real time 39.8104 RMM-DIIS: cpu time 63.6459: real time 63.6173 ORTHCH: cpu time 11.2727: real time 11.2771 DOS: cpu time 0.0642: real time 0.0642 -------------------------------------------- LOOP: cpu time 116.8477: real time 116.8096 eigenvalue-minimisations : 14273 total energy-change (2. order) : 0.1824810E-06 (-0.3163823E-06) number of electron 1920.0000048 magnetization augmentation part 904.6658376 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.94003079 -Hartree energ DENC = -37694.71556988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57526250 PAW double counting = 199268.64458278 -199820.74422764 entropy T*S EENTRO = 0.14244555 eigenvalues EBANDS = -27923.46429247 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75492030 eV energy without entropy = -1495.89736586 energy(sigma->0) = -1495.79053169 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0941 2 -51.0985 3 -51.0931 4 -51.0967 5 -51.1102 6 -51.1009 7 -51.0660 8 -51.0802 9 -51.1126 10 -51.0630 11 -51.0727 12 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----------------------------------------------------------------------------------- 27.95942 1.72515 20.37818 0.000329 -0.000475 -0.000681 60.56809 0.50427 5.08678 -0.001248 0.000087 0.001011 65.22014 0.73150 10.18667 0.000290 -0.000024 0.001001 69.86707 3.86781 15.29231 0.000182 0.000542 -0.000966 32.61729 1.86635 20.37800 -0.000913 -0.000461 0.000459 9.32980 0.54057 5.09598 0.000166 0.000042 0.000867 69.88095 0.81255 10.20761 0.000809 0.000643 -0.001677 74.52658 1.14308 15.29524 0.001090 0.000216 0.001321 37.26809 1.89684 20.38303 0.000854 -0.000644 0.000379 13.99698 0.48099 5.08932 0.001714 -0.000440 -0.000827 18.64668 1.01192 10.17293 0.001638 -0.001252 -0.000035 23.29960 1.44870 15.26618 0.000029 -0.000121 0.001440 41.91910 1.81404 20.38322 0.000458 -0.000452 -0.000607 18.63376 3.12779 5.02167 -0.001287 -0.001431 0.000213 23.17114 1.37008 10.14534 0.000912 0.000107 0.001925 27.94834 1.73402 15.29628 0.000334 -0.001453 0.000034 46.57938 1.60831 20.37358 -0.000242 -0.001041 -0.002481 23.27668 2.68142 5.01166 0.000991 0.000355 0.000825 27.94900 2.11379 10.11402 0.000953 0.001501 -0.001536 32.60219 1.89820 15.27636 -0.000112 -0.000484 0.001217 51.24451 4.22028 20.36221 0.001020 0.000378 0.000087 27.95379 2.40529 5.06730 0.000417 0.000636 -0.000361 32.59395 2.07832 10.18515 -0.000677 -0.000521 -0.001021 37.25968 1.91922 15.28261 -0.000523 -0.001128 0.001153 55.90918 3.97371 20.37662 -0.000104 0.000747 -0.000208 32.61630 2.27843 5.08555 -0.000727 0.000453 0.001112 37.26856 2.05409 10.18574 0.000610 -0.000803 0.001074 41.91609 1.83349 15.29245 0.000362 -0.000766 -0.001078 60.56684 3.83207 20.37662 -0.000654 0.000697 0.000361 37.27824 2.24236 5.09457 0.000564 -0.000192 0.000151 41.92969 1.97375 10.20670 0.000299 -0.001179 -0.001386 46.57538 1.64255 15.29493 0.000897 -0.000415 0.001693 65.21768 3.80196 20.38192 0.000487 0.000597 -0.000272 41.94524 2.30081 5.08839 0.000698 0.000771 -0.001310 46.59671 1.77341 10.17218 0.001819 0.001041 0.000433 51.24928 1.33614 15.26614 0.000399 0.000141 0.000753 69.86894 3.88419 20.38241 0.000252 0.000347 -0.000768 46.58253 2.56831 5.02230 -0.000867 0.001423 -0.001215 51.12053 1.41352 10.14592 0.001315 0.000041 0.002369 55.89813 3.96637 15.29479 -0.000090 0.001258 -0.000750 74.52953 4.09032 20.37371 0.000317 0.000675 -0.002741 51.22740 3.01765 5.01219 0.000584 0.000439 0.000717 55.90056 3.58501 10.11395 0.000333 -0.000992 -0.000518 60.55225 3.80314 15.27551 -0.000679 0.000464 0.001565 79.19525 1.47976 20.36301 0.000122 -0.000168 -0.000235 55.90460 0.37790 5.06838 0.000240 0.000348 -0.000398 60.54558 3.62198 10.18553 -0.001028 0.000116 -0.001009 65.20996 3.78278 15.28216 -0.000640 0.000783 0.000862 2.33936 1.80534 0.85209 0.000712 -0.000455 -0.001364 62.89777 1.97120 5.95676 0.000271 -0.001026 0.000547 67.55070 2.19049 11.05434 0.000126 0.000473 -0.001228 72.19326 2.47674 16.16241 0.000087 0.001062 -0.002079 6.99355 1.89144 0.85962 -0.000400 -0.000554 0.000587 11.66632 1.95686 5.96023 -0.000751 -0.000973 -0.000628 16.32521 2.29443 11.08142 0.000719 0.002915 -0.000019 76.86507 2.72903 16.18189 -0.000496 -0.000111 -0.001096 11.64494 1.86557 0.86402 -0.000519 -0.000364 -0.000277 16.34526 1.76171 5.94570 0.001675 -0.001946 -0.003296 20.94581 2.64080 11.22855 0.000031 -0.000761 0.001126 25.62644 3.08750 16.18086 0.001021 -0.001798 0.000752 16.29860 1.71579 0.85452 0.000039 -0.000055 -0.000935 20.91597 1.42011 6.01479 -0.002012 -0.002353 -0.000040 25.72018 3.66736 11.03408 0.003485 0.002047 -0.000421 30.27924 3.31531 16.15123 0.000601 -0.000747 -0.000770 20.95927 1.46372 0.87191 0.001130 -0.000409 0.000387 25.63781 1.08446 5.93064 -0.001650 0.001862 0.002155 30.27297 3.59618 11.05533 0.000442 0.001243 -0.002875 34.93276 3.39313 16.14574 0.000215 -0.000637 -0.000688 25.62646 1.17258 0.85492 -0.001221 0.000152 -0.000692 30.29099 0.89572 5.94424 0.000040 0.000701 -0.001884 34.93290 3.55399 11.04804 0.000397 0.000291 0.000301 39.58809 3.35942 16.15283 -0.000769 -0.000407 0.000286 30.28931 0.97852 0.85063 0.000920 0.000211 -0.001153 34.94584 0.81141 5.95646 -0.000045 0.000779 0.001042 39.59950 3.51043 11.05517 0.000265 -0.000109 -0.001254 44.24277 3.22346 16.16300 0.000099 -0.001249 -0.001822 34.94295 0.89255 0.85832 -0.000011 0.000461 0.000385 39.61434 0.82513 5.96014 0.000139 0.001077 -0.000773 44.27508 3.40573 11.08156 0.000291 -0.003016 -0.000078 48.91449 2.97005 16.18153 -0.000960 -0.000596 -0.000504 39.59447 0.91799 0.86328 -0.000307 0.000462 -0.000503 44.29243 1.01856 5.94506 0.001487 0.002507 -0.002677 48.89517 3.05940 11.22888 -0.000745 0.000001 0.001728 53.57667 2.61292 16.17985 0.000436 0.001554 0.000570 44.24814 1.06735 0.85407 -0.000360 0.000746 -0.001170 48.86666 1.36236 6.01459 -0.002125 0.002644 -0.000177 53.67065 2.03089 11.03241 0.002201 -0.001481 -0.000021 58.22897 2.38607 16.14973 0.001013 0.000824 -0.000572 48.90912 1.31866 0.87228 0.000937 0.000456 -0.000155 53.58818 1.69733 5.93159 -0.001891 -0.002064 0.002009 58.22387 2.10178 11.05366 0.000122 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1.18425 7.46059 0.000141 -0.000175 -0.002344 27.91187 3.22072 12.74527 -0.001630 -0.001833 0.003759 32.61096 3.32383 17.82701 0.000605 -0.000688 -0.000091 23.29083 1.27333 2.50760 0.000930 0.000433 0.000142 27.92931 0.83848 7.60759 -0.000592 0.003072 -0.000317 32.58969 3.41790 12.72966 0.001027 -0.001154 0.001161 37.26193 3.35006 17.83189 0.000378 -0.000655 -0.000301 27.96211 1.01993 2.52619 0.000164 0.000874 0.002234 32.60478 0.73366 7.63487 0.000161 0.000139 0.000399 37.25850 3.43206 12.73345 -0.000684 -0.000574 -0.000495 41.91565 3.26450 17.83880 -0.000845 -0.000645 0.001120 32.61663 0.88383 2.53696 0.000555 0.000224 -0.000309 37.27131 0.69009 7.64185 -0.000283 0.000018 -0.000091 41.91353 3.34774 12.74530 0.000121 -0.001019 0.002101 46.57892 3.07026 17.83439 0.000705 -0.000658 0.000126 37.27210 0.85005 2.54440 0.000052 0.000428 0.001235 41.93121 0.64828 7.63443 0.000003 -0.001247 0.002587 46.56665 3.15933 12.75905 0.001891 -0.002112 -0.001905 51.24584 2.77934 17.81733 -0.000529 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3.86204 13.62178 0.000134 -0.000463 -0.000221 76.86176 4.21778 18.71637 -0.000811 0.000119 0.000162 11.65356 0.43814 3.41416 0.000705 -0.000541 -0.000679 16.30536 0.65480 8.57546 -0.000548 0.001071 0.000397 20.97845 1.22160 13.67789 -0.000691 0.000061 -0.000684 81.52739 1.60758 18.70582 0.000009 -0.001074 0.002077 16.30738 0.27595 3.39478 0.000020 -0.001629 0.001095 21.08504 2.82900 8.54385 -0.001829 -0.000088 -0.002574 25.62278 1.67117 13.66874 0.001202 -0.001213 0.001592 30.28704 1.81488 18.69660 -0.000349 -0.000292 0.001518 20.95608 2.90693 3.42310 -0.000693 -0.000676 -0.000705 25.60762 2.47068 8.51807 -0.001705 -0.001424 -0.000706 30.25936 1.94111 13.60184 -0.000516 -0.000481 0.001586 34.93796 1.89849 18.69764 -0.000501 -0.000789 -0.000458 25.62968 2.60084 3.39452 -0.000933 0.000364 -0.001367 30.27460 2.27030 8.48284 -0.000268 0.001289 0.001262 34.92615 2.00129 13.59533 -0.000566 0.000025 -0.000491 39.58864 1.86860 18.70225 0.000622 -0.000721 -0.000446 30.28857 2.40958 3.39702 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62.88753 3.80270 18.69623 -0.000301 0.000370 0.000005 53.58011 3.09667 3.39503 -0.001150 0.000140 -0.001524 58.22596 3.42751 8.48218 -0.000920 -0.001052 0.001848 62.87607 3.70018 13.59421 -0.000934 -0.000049 -0.000595 67.53875 3.83251 18.70139 0.000083 0.000454 -0.000447 58.23959 0.37261 3.39774 -0.000805 -0.000452 0.001458 62.88684 3.50870 8.50383 -0.000674 -0.000436 -0.001284 67.53848 3.73594 13.60333 0.001126 0.000089 -0.000737 72.19675 3.97272 18.70098 0.000260 0.000493 -0.000570 ----------------------------------------------------------------------------------- total drift: 0.002950 -0.000060 -0.003010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75492030 eV energy without entropy= -1495.89736586 energy(sigma->0) = -1495.79053169 d Force = 0.5931480E-04[ 0.521E-04, 0.665E-04] d Energy = 0.6239492E-04-0.308E-05 d Force =-0.2544010E-01[-0.260E-01,-0.249E-01] d Ewald =-0.2543878E-01-0.132E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0773: real time 2.0777 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000062 1 .order -0.000059 -0.000067 -0.000052 (g-gl).g = 0.485E-04 g.g = 0.535E-04 gl.gl = 0.364E-04 g(Force) = 0.535E-04 g(Stress)= 0.000E+00 ortho = 0.487E-05 gamma = 1.33099 trial = 1.11014 opt step = 4.44056 (harmonic = 5.10799) maximal distance =0.00196783 next E = -1495.755011 (d E = -0.00015) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6802: real time 0.6915 FEWALD: cpu time 0.0165: real time 0.0165 real space projection operators: total allocation : 316215.42 KBytes max/ min on nodes : 4953.66 4928.91 ORTHCH: cpu time 23.7523: real time 23.7541 LOOP+: cpu time 1452.8290: real time 1452.3072 --------------------------------------- Iteration 12( 1) --------------------------------------- POTLOK: cpu time 0.3979: real time 2.6129 SETDIJ: cpu time 1.6541: real time 1.6533 EDDAV: cpu time 212.2292: real time 212.1409 DOS: cpu time 0.0656: real time 0.0656 CHARGE: cpu time 9.4929: real time 9.4877 MIXING: cpu time 0.0592: real time 0.0592 -------------------------------------------- LOOP: cpu time 223.8993: real time 226.0201 eigenvalue-minimisations : 18630 total energy-change (2. order) : 0.4395195E-02 (-0.4409476E-01) number of electron 1920.0000048 magnetization augmentation part 904.6662552 magnetization Broyden mixing: rms(total) = 0.12472E-01 rms(broyden)= 0.12471E-01 rms(prec ) = 0.12955E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.79340242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57585537 PAW double counting = 199268.64749538 -199820.74709794 entropy T*S EENTRO = 0.14255830 eigenvalues EBANDS = -27923.46563015 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75052529 eV energy without entropy = -1495.89308360 energy(sigma->0) = -1495.78616487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- POTLOK: cpu time 0.3977: real time 0.4200 SETDIJ: cpu time 1.6379: real time 1.6371 EDDIAG: cpu time 39.7032: real time 39.6900 RMM-DIIS: cpu time 83.0434: real time 83.0120 ORTHCH: cpu time 11.2570: real time 11.2603 DOS: cpu time 0.0650: real time 0.0651 CHARGE: cpu time 9.4760: real time 9.4699 MIXING: cpu time 0.0572: real time 0.0572 -------------------------------------------- LOOP: cpu time 145.6373: real time 145.6114 eigenvalue-minimisations : 18794 total energy-change (2. order) :-0.5072293E-02 (-0.5157714E-02) number of electron 1920.0000048 magnetization augmentation part 904.6657919 magnetization Broyden mixing: rms(total) = 0.10913E-01 rms(broyden)= 0.10913E-01 rms(prec ) = 0.14442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 0.6003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.80999793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57648749 PAW double counting = 199269.10565938 -199821.20468330 entropy T*S EENTRO = 0.14267770 eigenvalues EBANDS = -27923.45543707 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75559758 eV energy without entropy = -1495.89827528 energy(sigma->0) = -1495.79126701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- POTLOK: cpu time 0.3886: real time 0.3890 SETDIJ: cpu time 1.6496: real time 1.6487 EDDIAG: cpu time 41.5958: real time 41.5811 RMM-DIIS: cpu time 111.8509: real time 111.7994 ORTHCH: cpu time 11.1754: real time 11.1793 DOS: cpu time 0.0664: real time 0.0664 CHARGE: cpu time 9.4471: real time 9.4413 MIXING: cpu time 0.0638: real time 0.0638 -------------------------------------------- LOOP: cpu time 176.2376: real time 176.1690 eigenvalue-minimisations : 25270 total energy-change (2. order) : 0.3725310E-03 (-0.5103579E-03) number of electron 1920.0000048 magnetization augmentation part 904.6658323 magnetization Broyden mixing: rms(total) = 0.10608E-01 rms(broyden)= 0.10607E-01 rms(prec ) = 0.15757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5124 0.7771 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.80314284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57630592 PAW double counting = 199269.06518163 -199821.16466983 entropy T*S EENTRO = 0.14241365 eigenvalues EBANDS = -27923.46100974 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75522505 eV energy without entropy = -1495.89763871 energy(sigma->0) = -1495.79082847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- POTLOK: cpu time 0.3947: real time 0.3951 SETDIJ: cpu time 1.6465: real time 1.6455 EDDIAG: cpu time 39.5887: real time 39.5735 RMM-DIIS: cpu time 100.3887: real time 100.3444 ORTHCH: cpu time 11.1986: real time 11.2037 DOS: cpu time 0.0656: real time 0.0656 CHARGE: cpu time 9.4310: real time 9.4249 MIXING: cpu time 0.0655: real time 0.0655 -------------------------------------------- LOOP: cpu time 162.7793: real time 162.7181 eigenvalue-minimisations : 22710 total energy-change (2. order) : 0.1632370E-03 (-0.3407998E-04) number of electron 1920.0000048 magnetization augmentation part 904.6659320 magnetization Broyden mixing: rms(total) = 0.58355E-02 rms(broyden)= 0.58351E-02 rms(prec ) = 0.74314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4455 0.6863 0.4348 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.79914550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57624797 PAW double counting = 199269.10310284 -199821.20227762 entropy T*S EENTRO = 0.14266343 eigenvalues EBANDS = -27923.46534910 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75506182 eV energy without entropy = -1495.89772525 energy(sigma->0) = -1495.79072768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- POTLOK: cpu time 0.3915: real time 0.3914 SETDIJ: cpu time 1.6459: real time 1.6450 EDDIAG: cpu time 39.6102: real time 39.5967 RMM-DIIS: cpu time 96.1355: real time 96.0928 ORTHCH: cpu time 11.2090: real time 11.2133 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.4234: real time 9.4175 MIXING: cpu time 0.0635: real time 0.0635 -------------------------------------------- LOOP: cpu time 158.5443: real time 158.4854 eigenvalue-minimisations : 21716 total energy-change (2. order) : 0.4146263E-04 (-0.1615230E-04) number of electron 1920.0000048 magnetization augmentation part 904.6658916 magnetization Broyden mixing: rms(total) = 0.35138E-02 rms(broyden)= 0.35134E-02 rms(prec ) = 0.40298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 1.0446 1.0446 0.2911 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.80399619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57624565 PAW double counting = 199269.11187167 -199821.21099030 entropy T*S EENTRO = 0.14253588 eigenvalues EBANDS = -27923.46038323 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75502035 eV energy without entropy = -1495.89755624 energy(sigma->0) = -1495.79065432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- POTLOK: cpu time 0.4309: real time 0.4308 SETDIJ: cpu time 1.6466: real time 1.6459 EDDIAG: cpu time 39.6855: real time 39.6711 RMM-DIIS: cpu time 95.6576: real time 95.6119 ORTHCH: cpu time 11.2073: real time 11.2109 DOS: cpu time 0.0647: real time 0.0646 CHARGE: cpu time 9.4369: real time 9.4312 MIXING: cpu time 0.0653: real time 0.0653 -------------------------------------------- LOOP: cpu time 158.1947: real time 158.1316 eigenvalue-minimisations : 21515 total energy-change (2. order) :-0.1914010E-04 (-0.1261138E-04) number of electron 1920.0000048 magnetization augmentation part 904.6657853 magnetization Broyden mixing: rms(total) = 0.42006E-02 rms(broyden)= 0.42003E-02 rms(prec ) = 0.52034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 1.5208 1.5208 0.2957 0.2236 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.80470587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57629440 PAW double counting = 199269.12321804 -199821.22203739 entropy T*S EENTRO = 0.14261936 eigenvalues EBANDS = -27923.46012420 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75503949 eV energy without entropy = -1495.89765885 energy(sigma->0) = -1495.79069433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- POTLOK: cpu time 0.3921: real time 0.3919 SETDIJ: cpu time 1.6467: real time 1.6460 EDDIAG: cpu time 39.6232: real time 39.6086 RMM-DIIS: cpu time 89.7552: real time 89.7140 ORTHCH: cpu time 11.1893: real time 11.1956 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.4407: real time 9.4343 MIXING: cpu time 0.0654: real time 0.0654 -------------------------------------------- LOOP: cpu time 152.1785: real time 152.1217 eigenvalue-minimisations : 20285 total energy-change (2. order) : 0.1965286E-04 (-0.4868698E-05) number of electron 1920.0000048 magnetization augmentation part 904.6658937 magnetization Broyden mixing: rms(total) = 0.16191E-02 rms(broyden)= 0.16184E-02 rms(prec ) = 0.21671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.5938 1.5938 0.4172 0.3002 0.1868 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.80302376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57621169 PAW double counting = 199269.11811696 -199821.21666753 entropy T*S EENTRO = 0.14258099 eigenvalues EBANDS = -27923.46193435 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75501984 eV energy without entropy = -1495.89760083 energy(sigma->0) = -1495.79066509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- POTLOK: cpu time 0.4095: real time 0.4093 SETDIJ: cpu time 1.6491: real time 1.6484 EDDIAG: cpu time 39.5363: real time 39.5220 RMM-DIIS: cpu time 81.2518: real time 81.2152 ORTHCH: cpu time 11.8506: real time 11.8562 DOS: cpu time 0.0645: real time 0.0644 CHARGE: cpu time 9.4610: real time 9.4551 MIXING: cpu time 0.0740: real time 0.0740 -------------------------------------------- LOOP: cpu time 144.2970: real time 144.2446 eigenvalue-minimisations : 18302 total energy-change (2. order) : 0.1660548E-05 (-0.3696233E-05) number of electron 1920.0000048 magnetization augmentation part 904.6659350 magnetization Broyden mixing: rms(total) = 0.93608E-03 rms(broyden)= 0.93487E-03 rms(prec ) = 0.14084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 1.8572 1.3345 0.9292 0.2775 0.2558 0.1860 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.80308109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57619790 PAW double counting = 199269.11408934 -199821.21259521 entropy T*S EENTRO = 0.14256342 eigenvalues EBANDS = -27923.46188871 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75501818 eV energy without entropy = -1495.89758160 energy(sigma->0) = -1495.79065903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- POTLOK: cpu time 0.4181: real time 0.4178 SETDIJ: cpu time 1.6472: real time 1.6465 EDDIAG: cpu time 39.6096: real time 39.5953 RMM-DIIS: cpu time 76.8551: real time 76.8206 ORTHCH: cpu time 11.1552: real time 11.1607 DOS: cpu time 0.0654: real time 0.0654 -------------------------------------------- LOOP: cpu time 129.7506: real time 129.7063 eigenvalue-minimisations : 17244 total energy-change (2. order) : 0.3748864E-06 (-0.7920068E-06) number of electron 1920.0000048 magnetization augmentation part 904.6659350 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.85721347 -Hartree energ DENC = -37694.80336147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57623510 PAW double counting = 199269.11280202 -199821.21117777 entropy T*S EENTRO = 0.14258308 eigenvalues EBANDS = -27923.46179492 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75501781 eV energy without entropy = -1495.89760089 energy(sigma->0) = -1495.79066358 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 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cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12097.78270 12097.78270 12097.78270 Ewald -50351.80516-52129.15771-51779.74768 0.22457 1.20840 48.93030 Hartree 12999.86810 12278.95121 12416.00581 0.13833 0.39513 22.85209 E(xc) -9041.47877 -9043.53696 -9043.29595 -0.00032 0.00202 0.04625 Local 11447.68321 13691.52374 13236.76400 -0.41314 -1.31113 -66.52680 n-local -4519.42846 -4591.08629 -4589.26878 -0.02704 0.12167 1.27928 augment 9688.33333 9811.35328 9801.09343 0.03661 -0.16099 -2.31502 Kinetic 17676.68483 17895.55807 17870.18962 0.04633 -0.23017 -4.93651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.36022 11.38804 9.52314 0.00534 0.02494 -0.67042 in kB -1.13798 5.49071 4.59156 0.00257 0.01203 -0.32324 external pressure = 2.98 kB Pullay stress = 0.00 kB VOLUME and 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----------------------------------------------------------------------------------- 27.95941 1.72501 20.37811 -0.000744 -0.000680 0.001018 60.56792 0.50405 5.08691 0.001565 -0.000150 0.000526 65.22013 0.73150 10.18682 -0.001144 0.000668 -0.000291 69.86710 3.86804 15.29214 -0.000088 0.000712 0.000218 32.61707 1.86604 20.37815 0.001461 -0.000385 -0.000223 9.33003 0.54040 5.09621 -0.001713 0.000119 -0.000525 69.88120 0.81283 10.20757 0.000524 0.000818 0.000864 74.52676 1.14319 15.29507 0.000842 0.000992 0.000378 37.26827 1.89655 20.38325 -0.000656 -0.000459 -0.000565 13.99718 0.48054 5.08897 -0.000250 -0.000514 0.001088 18.64776 1.01282 10.17265 0.000386 -0.001110 -0.000899 23.29949 1.44835 15.26625 0.001192 -0.000504 0.000298 41.91924 1.81373 20.38317 -0.000230 -0.000306 0.000729 18.63344 3.12684 5.02125 0.001603 -0.000892 -0.002523 23.17196 1.36873 10.14531 0.000788 0.000649 0.001194 27.94836 1.73370 15.29649 0.000124 -0.001592 0.001442 46.57950 1.60804 20.37329 0.000621 -0.001074 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1.33643 15.26628 0.000606 0.000176 0.000170 69.86904 3.88445 20.38233 -0.000019 0.000363 -0.000133 46.58223 2.56939 5.02171 0.000683 0.001183 -0.002460 51.12117 1.41474 10.14605 0.000457 -0.000775 0.001276 55.89804 3.96664 15.29497 0.000330 0.001577 0.001380 74.52970 4.09051 20.37332 0.000230 0.001233 -0.000649 51.22726 3.01768 5.01269 -0.000250 0.001244 -0.002511 55.90042 3.58450 10.11349 0.000482 -0.002141 0.000029 60.55207 3.80322 15.27566 0.000398 0.001280 0.000417 79.19525 1.47979 20.36303 0.000289 -0.000130 -0.000035 55.90457 0.37767 5.06842 -0.001607 -0.000623 0.000726 60.54500 3.62206 10.18539 0.001523 -0.000080 0.000406 65.20981 3.78296 15.28235 -0.000478 0.000865 -0.000581 2.33938 1.80510 0.85177 -0.000494 -0.000357 0.001551 62.89797 1.97099 5.95681 -0.001026 -0.000609 -0.000706 67.55059 2.19073 11.05404 0.001731 -0.000312 0.000579 72.19333 2.47709 16.16215 0.000012 0.000549 -0.001094 6.99352 1.89115 0.85972 -0.000317 -0.000600 -0.000490 11.66621 1.95665 5.96016 0.001817 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30.28942 0.97876 0.85033 -0.000506 0.000286 0.001139 34.94600 0.81165 5.95660 -0.000200 0.000350 -0.000662 39.59943 3.51021 11.05490 0.001807 0.000084 0.000364 44.24287 3.22304 16.16282 -0.000685 -0.000749 -0.000534 34.94292 0.89279 0.85832 0.000702 0.000475 -0.000189 39.61433 0.82544 5.96003 0.002120 0.001082 0.000471 44.27555 3.40490 11.08159 -0.000720 -0.002142 0.000679 48.91444 2.96982 16.18132 -0.000324 -0.000489 -0.000166 39.59452 0.91821 0.86317 -0.000296 0.000484 -0.000381 44.29256 1.01967 5.94430 0.000631 0.002794 -0.000688 48.89584 3.05893 11.22951 0.000462 0.000334 -0.002555 53.57655 2.61325 16.18002 0.000983 0.001799 0.001914 44.24820 1.06763 0.85385 0.000277 0.000578 -0.001111 48.86600 1.36349 6.01465 -0.001560 0.001109 -0.000780 53.67163 2.03036 11.03308 0.000845 -0.000674 -0.000539 58.22904 2.38640 16.14961 -0.000462 0.000243 0.001210 48.90937 1.31905 0.87222 0.000065 0.000062 -0.000014 53.58759 1.69681 5.93226 -0.000085 -0.001082 -0.000993 58.22346 2.10172 11.05335 0.001214 -0.001716 0.001026 62.88266 2.30889 16.14459 0.000238 0.000428 -0.000951 53.57659 1.61043 0.85596 -0.000315 -0.000397 -0.000111 58.24198 1.88597 5.94391 -0.001583 -0.001054 0.000029 62.88372 2.14618 11.04739 -0.000736 -0.000026 -0.001333 67.53817 2.34264 16.15174 -0.000004 -0.000109 -0.000023 4.66746 1.89807 2.53842 -0.000836 -0.000031 0.000501 65.22294 2.09399 7.64293 0.000352 0.000205 0.001549 69.86464 2.35431 12.74605 0.001205 0.001039 0.000287 74.52989 2.62956 17.83430 0.001038 0.000470 -0.000521 9.32284 1.93226 2.54576 0.000553 -0.000350 0.001231 13.98205 2.13810 7.63628 -0.000577 0.001952 -0.000814 18.61816 2.54301 12.75811 0.000032 0.000941 0.000432 79.19700 2.92081 17.81811 -0.000176 0.000596 0.000306 13.97659 1.85540 2.53984 -0.000067 -0.000618 -0.001188 18.53464 2.21012 7.65708 -0.001022 0.001011 0.000605 23.33987 2.87637 12.67497 0.001557 -0.001004 0.001390 27.95733 3.17279 17.83628 0.000352 -0.000279 0.000560 18.62882 1.62928 2.50938 -0.001322 -0.002013 -0.001309 23.30923 1.18468 7.45996 -0.000793 -0.000478 0.002440 27.91180 3.21968 12.74607 -0.000891 -0.002711 0.000534 32.61101 3.32357 17.82706 -0.000680 -0.000521 0.000436 23.29094 1.27341 2.50778 0.000669 0.000684 0.000238 27.92881 0.83945 7.60753 0.000519 0.002116 -0.000806 32.58982 3.41761 12.72987 -0.002259 -0.001382 -0.000357 37.26197 3.34972 17.83198 0.000245 -0.000616 0.000537 27.96211 1.02029 2.52644 0.000613 0.000720 0.000585 32.60487 0.73387 7.63511 -0.001691 -0.000193 -0.000160 37.25824 3.43167 12.73345 0.000693 -0.000234 0.000824 41.91559 3.26423 17.83907 0.000234 -0.000742 -0.001081 32.61675 0.88407 2.53694 -0.000387 0.000358 0.000630 37.27140 0.69015 7.64193 0.000541 -0.000170 0.000622 41.91339 3.34747 12.74552 0.001080 -0.001123 -0.000043 46.57897 3.07002 17.83435 0.000227 -0.000661 -0.000450 37.27214 0.85025 2.54459 0.000610 0.000350 0.000010 41.93156 0.64814 7.63464 -0.001117 -0.002206 -0.000386 46.56711 3.15866 12.75843 -0.000246 -0.001384 0.000912 51.24562 2.77947 17.81742 0.000410 -0.000160 0.000322 41.92612 0.92662 2.53886 -0.000167 0.000590 -0.000818 46.48479 0.57564 7.65601 -0.001249 -0.001121 0.000731 51.28974 2.82350 12.67479 0.001170 0.001291 0.001183 55.90667 2.52697 17.83495 0.000009 0.000468 0.000213 46.57882 1.15273 2.50974 -0.000641 0.002060 -0.002275 51.25908 1.59824 7.46099 -0.001407 0.001085 0.002402 55.86005 2.48146 12.74505 -0.000804 0.002662 0.000679 60.56057 2.37676 17.82582 -0.000136 0.000496 0.000987 51.24162 1.51078 2.50867 -0.000150 -0.000138 -0.000129 55.87998 1.94469 7.60862 0.000684 -0.001544 -0.001131 60.53934 2.28439 12.72967 -0.001952 0.000947 0.000080 65.21202 2.35069 17.83098 0.000079 0.000356 -0.000276 55.91322 1.76285 2.52801 0.000512 -0.000086 0.000155 60.55629 2.04912 7.63597 -0.002134 0.000446 -0.000059 65.20855 2.26974 12.73366 0.000736 0.000347 0.000792 69.86624 2.43555 17.83829 -0.000025 0.000509 -0.000901 6.99573 0.45826 3.40819 0.000325 -0.000961 0.001009 11.66072 0.61793 8.50465 -0.001952 0.000177 -0.000980 72.20201 3.86233 13.62164 0.001581 0.000395 -0.000527 76.86171 4.21788 18.71630 0.000027 0.000035 -0.000317 11.65372 0.43803 3.41412 -0.000961 -0.000920 -0.000514 16.30546 0.65540 8.57592 -0.000458 0.002301 0.000053 20.97859 1.22162 13.67741 0.000618 -0.000773 0.001957 81.52730 1.60744 18.70603 -0.000594 -0.001394 0.001113 16.30739 0.27567 3.39462 0.000333 -0.001780 -0.001617 21.08440 2.82775 8.54375 -0.000165 0.000718 -0.001340 25.62321 1.67017 13.66926 -0.000992 -0.001033 0.002408 30.28693 1.81469 18.69674 0.000285 -0.000499 -0.000775 20.95622 2.90658 3.42287 -0.000677 -0.000918 0.000254 25.60661 2.47178 8.51841 -0.000364 -0.001152 0.000320 30.25923 1.94062 13.60223 0.000536 -0.000814 -0.001157 34.93785 1.89818 18.69758 0.000527 -0.000794 0.000609 25.62967 2.60109 3.39466 -0.001179 0.000725 0.000002 30.27437 2.27072 8.48281 -0.000373 0.001432 -0.000875 34.92589 2.00092 13.59522 0.001211 0.000302 0.000828 39.58880 1.86825 18.70223 -0.001094 -0.000397 -0.000078 30.28850 2.40986 3.39709 0.000564 0.000791 -0.000004 34.93566 2.19002 8.50409 0.000476 0.000791 0.000706 39.58819 1.96488 13.60414 -0.001237 -0.000579 -0.000051 44.24652 1.72681 18.70147 0.000614 -0.001017 -0.000960 34.94497 2.32420 3.40711 0.000036 0.000663 0.001603 39.61073 2.16611 8.50481 -0.001563 -0.000332 -0.000566 44.25069 1.83788 13.62222 0.001698 -0.000793 -0.000657 48.91110 1.48035 18.71602 -0.000158 -0.000364 0.000331 39.60287 2.34446 3.41354 -0.000558 0.001077 -0.000814 44.25590 2.12996 8.57529 -0.000925 -0.002272 0.000259 48.92826 1.56192 13.67707 0.000372 0.000391 0.002645 53.57619 4.09214 18.70500 -0.000281 0.000979 0.000643 44.25681 2.50666 3.39389 -0.000289 0.001881 -0.000782 49.03405 2.87109 8.54424 -0.001123 -0.000476 -0.001027 53.57202 1.11547 13.66843 -0.001323 0.000867 0.002555 58.23645 3.88630 18.69517 0.000709 0.000383 -0.000630 48.90596 2.79151 3.42383 -0.000662 0.001141 -0.000575 53.55804 3.22688 8.51751 -0.000856 0.001383 0.000701 58.20836 3.76081 13.60078 0.000516 0.000597 -0.001170 62.88747 3.80293 18.69618 -0.000107 0.000344 0.000396 53.57992 3.09660 3.39512 -0.001137 -0.000604 0.000245 58.22564 3.42720 8.48221 -0.000529 -0.001058 -0.000933 62.87570 3.70038 13.59407 0.000854 0.000060 0.000347 67.53880 3.83280 18.70128 -0.000586 0.000228 -0.000441 58.23940 0.37243 3.39791 0.000277 -0.000799 -0.000708 62.88670 3.50863 8.50372 0.000852 -0.000831 -0.000217 67.53854 3.73612 13.60316 -0.001215 0.000318 -0.000499 72.19688 3.97289 18.70087 -0.000064 0.000856 -0.001011 ----------------------------------------------------------------------------------- total drift: 0.002857 0.000119 -0.002763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75501781 eV energy without entropy= -1495.89760089 energy(sigma->0) = -1495.79066358 d Force = 0.1014969E-03[ 0.467E-04, 0.156E-03] d Energy = 0.9750121E-04 0.400E-05 d Force =-0.8280926E-01[-0.877E-01,-0.779E-01] d Ewald =-0.8281731E-01 0.805E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0756: real time 2.0746 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6802: real time 0.7223 FEWALD: cpu time 0.0165: real time 0.0165 real space projection operators: total allocation : 316214.72 KBytes max/ min on nodes : 4954.08 4928.48 ORTHCH: cpu time 23.7459: real time 23.7461 LOOP+: cpu time 1667.3779: real time 1669.0248 --------------------------------------- Iteration 13( 1) --------------------------------------- POTLOK: cpu time 0.3952: real time 0.4135 SETDIJ: cpu time 1.6546: real time 1.6533 EDDAV: cpu time 212.6670: real time 212.5761 DOS: cpu time 0.0615: real time 0.0614 CHARGE: cpu time 9.5117: real time 9.5059 MIXING: cpu time 0.0543: real time 0.0543 -------------------------------------------- LOOP: cpu time 224.3446: real time 224.2649 eigenvalue-minimisations : 18990 total energy-change (2. order) : 0.8137998E-03 (-0.8032587E-02) number of electron 1920.0000048 magnetization augmentation part 904.6660449 magnetization Broyden mixing: rms(total) = 0.54878E-02 rms(broyden)= 0.54874E-02 rms(prec ) = 0.57004E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.83908682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57647592 PAW double counting = 199269.11279768 -199821.21112925 entropy T*S EENTRO = 0.14262087 eigenvalues EBANDS = -27923.46389229 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75420438 eV energy without entropy = -1495.89682525 energy(sigma->0) = -1495.78985960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- POTLOK: cpu time 0.3964: real time 0.3962 SETDIJ: cpu time 1.6502: real time 1.6494 EDDIAG: cpu time 39.8035: real time 39.7899 RMM-DIIS: cpu time 83.0589: real time 83.0216 ORTHCH: cpu time 11.2514: real time 11.2558 DOS: cpu time 0.0602: real time 0.0602 CHARGE: cpu time 9.4738: real time 9.4679 MIXING: cpu time 0.0605: real time 0.0605 -------------------------------------------- LOOP: cpu time 145.7550: real time 145.7016 eigenvalue-minimisations : 18778 total energy-change (2. order) :-0.9313057E-03 (-0.9476159E-03) number of electron 1920.0000048 magnetization augmentation part 904.6658804 magnetization Broyden mixing: rms(total) = 0.49842E-02 rms(broyden)= 0.49839E-02 rms(prec ) = 0.64611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5782 0.5782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.84623048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57672682 PAW double counting = 199269.24407630 -199821.34202478 entropy T*S EENTRO = 0.14268147 eigenvalues EBANDS = -27923.45837451 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75513569 eV energy without entropy = -1495.89781715 energy(sigma->0) = -1495.79080605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- POTLOK: cpu time 0.3957: real time 0.3956 SETDIJ: cpu time 1.6465: real time 1.6455 EDDIAG: cpu time 39.6227: real time 39.6074 RMM-DIIS: cpu time 109.9071: real time 109.8637 ORTHCH: cpu time 11.2121: real time 11.2168 DOS: cpu time 0.0646: real time 0.0646 CHARGE: cpu time 9.4370: real time 9.4311 MIXING: cpu time 0.0641: real time 0.0641 -------------------------------------------- LOOP: cpu time 172.3498: real time 172.2887 eigenvalue-minimisations : 24812 total energy-change (2. order) : 0.7773275E-04 (-0.9379866E-04) number of electron 1920.0000048 magnetization augmentation part 904.6659266 magnetization Broyden mixing: rms(total) = 0.43925E-02 rms(broyden)= 0.43921E-02 rms(prec ) = 0.66181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5059 0.7486 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.84303756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57665145 PAW double counting = 199269.23038545 -199821.32857289 entropy T*S EENTRO = 0.14255461 eigenvalues EBANDS = -27923.46104851 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75505795 eV energy without entropy = -1495.89761256 energy(sigma->0) = -1495.79069661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- POTLOK: cpu time 0.3900: real time 0.3896 SETDIJ: cpu time 1.6475: real time 1.6466 EDDIAG: cpu time 39.6586: real time 39.6442 RMM-DIIS: cpu time 101.2611: real time 101.2157 ORTHCH: cpu time 11.2373: real time 11.2410 DOS: cpu time 0.0661: real time 0.0661 CHARGE: cpu time 9.4472: real time 9.4410 MIXING: cpu time 0.0620: real time 0.0620 -------------------------------------------- LOOP: cpu time 163.7700: real time 163.7064 eigenvalue-minimisations : 22911 total energy-change (2. order) : 0.2484352E-04 (-0.7268126E-05) number of electron 1920.0000048 magnetization augmentation part 904.6659699 magnetization Broyden mixing: rms(total) = 0.26684E-02 rms(broyden)= 0.26679E-02 rms(prec ) = 0.34830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4416 0.6962 0.4135 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.84167219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57665866 PAW double counting = 199269.26020384 -199821.35824299 entropy T*S EENTRO = 0.14267223 eigenvalues EBANDS = -27923.46266217 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75503311 eV energy without entropy = -1495.89770534 energy(sigma->0) = -1495.79070117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- POTLOK: cpu time 0.3969: real time 0.3968 SETDIJ: cpu time 1.6397: real time 1.6390 EDDIAG: cpu time 39.9541: real time 39.9396 RMM-DIIS: cpu time 77.6429: real time 77.6069 ORTHCH: cpu time 11.2586: real time 11.2633 DOS: cpu time 0.0638: real time 0.0638 CHARGE: cpu time 10.0959: real time 10.0898 MIXING: cpu time 0.0623: real time 0.0623 -------------------------------------------- LOOP: cpu time 141.1142: real time 141.0615 eigenvalue-minimisations : 17441 total energy-change (2. order) : 0.9455136E-05 (-0.3376232E-05) number of electron 1920.0000048 magnetization augmentation part 904.6659401 magnetization Broyden mixing: rms(total) = 0.14742E-02 rms(broyden)= 0.14735E-02 rms(prec ) = 0.16654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6232 0.9962 0.9962 0.3047 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.84430271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57667452 PAW double counting = 199269.27215452 -199821.37015692 entropy T*S EENTRO = 0.14261387 eigenvalues EBANDS = -27923.46001644 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75502366 eV energy without entropy = -1495.89763753 energy(sigma->0) = -1495.79067712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- POTLOK: cpu time 0.3968: real time 0.3967 SETDIJ: cpu time 1.6440: real time 1.6433 EDDIAG: cpu time 40.8794: real time 40.8640 RMM-DIIS: cpu time 81.8381: real time 81.8015 ORTHCH: cpu time 11.2117: real time 11.2166 DOS: cpu time 0.0665: real time 0.0665 CHARGE: cpu time 9.4505: real time 9.4446 MIXING: cpu time 0.0624: real time 0.0624 -------------------------------------------- LOOP: cpu time 145.5495: real time 145.4956 eigenvalue-minimisations : 18363 total energy-change (2. order) :-0.3521796E-05 (-0.2573419E-05) number of electron 1920.0000048 magnetization augmentation part 904.6658885 magnetization Broyden mixing: rms(total) = 0.17919E-02 rms(broyden)= 0.17913E-02 rms(prec ) = 0.21746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7421 1.4893 1.4893 0.3043 0.2340 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.84473710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57671085 PAW double counting = 199269.28938278 -199821.38724947 entropy T*S EENTRO = 0.14265049 eigenvalues EBANDS = -27923.45979423 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75502718 eV energy without entropy = -1495.89767767 energy(sigma->0) = -1495.79068980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- POTLOK: cpu time 0.3869: real time 0.3868 SETDIJ: cpu time 1.6479: real time 1.6471 EDDIAG: cpu time 39.8302: real time 39.8162 RMM-DIIS: cpu time 70.3542: real time 70.3230 ORTHCH: cpu time 11.1946: real time 11.1994 DOS: cpu time 0.0654: real time 0.0654 CHARGE: cpu time 9.4536: real time 9.4479 MIXING: cpu time 0.0671: real time 0.0671 -------------------------------------------- LOOP: cpu time 132.9999: real time 132.9530 eigenvalue-minimisations : 15720 total energy-change (2. order) : 0.3425201E-05 (-0.8177987E-06) number of electron 1920.0000048 magnetization augmentation part 904.6659315 magnetization Broyden mixing: rms(total) = 0.74771E-03 rms(broyden)= 0.74624E-03 rms(prec ) = 0.94439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7116 1.5710 1.5710 0.3844 0.3228 0.1889 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.84454392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57669434 PAW double counting = 199269.31366830 -199821.41142908 entropy T*S EENTRO = 0.14262757 eigenvalues EBANDS = -27923.46005047 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75502375 eV energy without entropy = -1495.89765132 energy(sigma->0) = -1495.79068065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- POTLOK: cpu time 0.4153: real time 0.4152 SETDIJ: cpu time 1.7699: real time 1.7690 EDDIAG: cpu time 43.3195: real time 43.3045 RMM-DIIS: cpu time 73.7525: real time 73.7201 ORTHCH: cpu time 11.2094: real time 11.2135 DOS: cpu time 0.0657: real time 0.0656 -------------------------------------------- LOOP: cpu time 130.5323: real time 130.4879 eigenvalue-minimisations : 16350 total energy-change (2. order) : 0.4808535E-06 (-0.6681329E-06) number of electron 1920.0000048 magnetization augmentation part 904.6659315 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.81890013 -Hartree energ DENC = -37694.84460538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57669322 PAW double counting = 199269.31893519 -199821.41666602 entropy T*S EENTRO = 0.14262836 eigenvalues EBANDS = -27923.46001814 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75502327 eV energy without entropy = -1495.89765164 energy(sigma->0) = -1495.79068036 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0942 2 -51.0987 3 -51.0932 4 -51.0968 5 -51.1101 6 -51.1009 7 -51.0659 8 -51.0806 9 -51.1128 10 -51.0628 11 -51.0734 12 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-51.0905 96 -51.1068 97 -51.1066 98 -51.0907 99 -51.0887 100 -51.0833 101 -51.1078 102 -51.0534 103 -51.0693 104 -51.0832 105 -51.0931 106 -50.9168 107 -51.0490 108 -51.0889 109 -51.0657 110 -50.9187 111 -51.0082 112 -51.1080 113 -51.0605 114 -51.0411 115 -51.0808 116 -51.1118 117 -51.0888 118 -51.0868 119 -51.0991 120 -51.1022 121 -51.1074 122 -51.0913 123 -51.0883 124 -51.0822 125 -51.1089 126 -51.0546 127 -51.0684 128 -51.0824 129 -51.0938 130 -50.9184 131 -51.0484 132 -51.0886 133 -51.0666 134 -50.9206 135 -51.0070 136 -51.1080 137 -51.0607 138 -51.0401 139 -51.0802 140 -51.1125 141 -51.0880 142 -51.0864 143 -51.0991 144 -51.1032 145 -51.1074 146 -51.0824 147 -51.0750 148 -51.0783 149 -51.0984 150 -50.9633 151 -51.0541 152 -51.0781 153 -51.0668 154 -51.0500 155 -50.9633 156 -51.1023 157 -51.0665 158 -51.0741 159 -51.0627 160 -51.1135 161 -51.0798 162 -51.0663 163 -51.1017 164 -51.1102 165 -51.0964 166 -51.0933 167 -51.0990 168 -51.0943 169 -51.1074 170 -51.0838 171 -51.0750 172 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2.40998 3.39712 0.001294 0.000692 -0.000642 34.93565 2.19002 8.50404 0.000910 0.001063 0.001359 39.58823 1.96474 13.60411 -0.002198 -0.000536 -0.000063 44.24655 1.72670 18.70148 0.000165 -0.001105 -0.001323 34.94505 2.32430 3.40699 -0.000637 0.000692 0.002689 39.61095 2.16616 8.50484 -0.002153 -0.000507 -0.001455 44.25064 1.83772 13.62221 0.002453 -0.001084 -0.001248 48.91110 1.48027 18.71597 0.000058 -0.000325 0.000402 39.60289 2.34453 3.41352 -0.000424 0.001170 -0.000914 44.25591 2.12967 8.57550 -0.001137 -0.002585 0.000600 48.92822 1.56180 13.67688 0.000929 0.000845 0.004093 53.57615 4.09220 18.70514 -0.000195 0.000993 -0.000303 44.25682 2.50681 3.39378 -0.000603 0.001982 -0.001308 49.03375 2.87172 8.54426 -0.001152 -0.001082 -0.000649 53.57217 1.11586 13.66862 -0.002249 0.000528 0.002681 58.23639 3.88642 18.69520 0.001135 0.000312 -0.001188 48.90600 2.79171 3.42380 -0.001108 0.001220 -0.000302 53.55758 3.22653 8.51767 0.000059 0.001248 0.001129 58.20825 3.76104 13.60093 0.001272 0.000688 -0.002513 62.88745 3.80304 18.69616 -0.000335 0.000329 0.000283 53.57984 3.09657 3.39517 -0.001041 -0.000864 0.001175 58.22549 3.42706 8.48223 -0.000664 -0.001069 -0.001963 62.87554 3.70046 13.59401 0.001176 0.000124 0.000679 67.53882 3.83292 18.70123 -0.000281 0.000099 -0.000395 58.23931 0.37235 3.39798 0.001022 -0.000855 -0.001825 62.88664 3.50860 8.50368 0.001396 -0.000942 0.000324 67.53856 3.73620 13.60309 -0.001830 0.000404 -0.000451 72.19693 3.97296 18.70083 -0.000842 0.001078 -0.001165 ----------------------------------------------------------------------------------- total drift: 0.002923 0.000062 -0.003383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75502327 eV energy without entropy= -1495.89765164 energy(sigma->0) = -1495.79068036 d Force = 0.7056006E-05[-0.584E-05, 0.200E-04] d Energy = 0.5465146E-05 0.159E-05 d Force =-0.3831136E-01[-0.392E-01,-0.374E-01] d Ewald =-0.3831334E-01 0.198E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.1358: real time 2.1347 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6833: real time 0.7174 FEWALD: cpu time 0.0167: real time 0.0167 real space projection operators: total allocation : 316209.94 KBytes max/ min on nodes : 4953.80 4928.91 ORTHCH: cpu time 25.1738: real time 25.1741 LOOP+: cpu time 1471.7144: real time 1471.2088 --------------------------------------- Iteration 14( 1) --------------------------------------- POTLOK: cpu time 0.4198: real time 0.4283 SETDIJ: cpu time 1.7904: real time 1.7895 EDDAV: cpu time 212.3095: real time 212.2214 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.4465: real time 9.4404 MIXING: cpu time 0.0553: real time 0.0553 -------------------------------------------- LOOP: cpu time 224.0881: real time 224.0013 eigenvalue-minimisations : 18729 total energy-change (2. order) : 0.8832270E-03 (-0.9280417E-02) number of electron 1920.0000048 magnetization augmentation part 904.6661248 magnetization Broyden mixing: rms(total) = 0.55869E-02 rms(broyden)= 0.55865E-02 rms(prec ) = 0.57780E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88284807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57689132 PAW double counting = 199269.32220212 -199821.41987896 entropy T*S EENTRO = 0.14264764 eigenvalues EBANDS = -27923.46225727 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75414053 eV energy without entropy = -1495.89678816 energy(sigma->0) = -1495.78980243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- POTLOK: cpu time 0.4024: real time 0.4022 SETDIJ: cpu time 1.6498: real time 1.6489 EDDIAG: cpu time 39.6444: real time 39.6306 RMM-DIIS: cpu time 83.7946: real time 83.7564 ORTHCH: cpu time 11.2378: real time 11.2420 DOS: cpu time 0.0663: real time 0.0663 CHARGE: cpu time 9.4380: real time 9.4322 MIXING: cpu time 0.0599: real time 0.0599 -------------------------------------------- LOOP: cpu time 146.2931: real time 146.2384 eigenvalue-minimisations : 18748 total energy-change (2. order) :-0.1036850E-02 (-0.1063796E-02) number of electron 1920.0000048 magnetization augmentation part 904.6660327 magnetization Broyden mixing: rms(total) = 0.39025E-02 rms(broyden)= 0.39021E-02 rms(prec ) = 0.54837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 0.7160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88885328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57718497 PAW double counting = 199269.45379205 -199821.55070615 entropy T*S EENTRO = 0.14269376 eigenvalues EBANDS = -27923.45839144 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75517737 eV energy without entropy = -1495.89787114 energy(sigma->0) = -1495.79085082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- POTLOK: cpu time 0.3903: real time 0.3902 SETDIJ: cpu time 1.6509: real time 1.6500 EDDIAG: cpu time 39.6463: real time 39.6317 RMM-DIIS: cpu time 116.2292: real time 116.1795 ORTHCH: cpu time 11.2576: real time 11.2619 DOS: cpu time 0.0654: real time 0.0654 CHARGE: cpu time 9.4554: real time 9.4497 MIXING: cpu time 0.0615: real time 0.0615 -------------------------------------------- LOOP: cpu time 178.7566: real time 178.6899 eigenvalue-minimisations : 26290 total energy-change (2. order) : 0.4408017E-04 (-0.1052509E-03) number of electron 1920.0000048 magnetization augmentation part 904.6659630 magnetization Broyden mixing: rms(total) = 0.53740E-02 rms(broyden)= 0.53737E-02 rms(prec ) = 0.80845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5426 0.8643 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88861201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57720364 PAW double counting = 199269.44965836 -199821.54647807 entropy T*S EENTRO = 0.14259151 eigenvalues EBANDS = -27923.45859944 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75513329 eV energy without entropy = -1495.89772481 energy(sigma->0) = -1495.79078117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- POTLOK: cpu time 0.4022: real time 0.4020 SETDIJ: cpu time 1.6485: real time 1.6477 EDDIAG: cpu time 40.3302: real time 40.4460 RMM-DIIS: cpu time 89.3694: real time 89.3388 ORTHCH: cpu time 11.1920: real time 11.2191 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.4629: real time 9.4612 MIXING: cpu time 0.0612: real time 0.0612 -------------------------------------------- LOOP: cpu time 152.5315: real time 152.6412 eigenvalue-minimisations : 20156 total energy-change (2. order) : 0.5302212E-04 (-0.4136413E-05) number of electron 1920.0000048 magnetization augmentation part 904.6659958 magnetization Broyden mixing: rms(total) = 0.20705E-02 rms(broyden)= 0.20699E-02 rms(prec ) = 0.25333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4818 0.6143 0.6143 0.2169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88820267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57721300 PAW double counting = 199269.47213625 -199821.56868363 entropy T*S EENTRO = 0.14267755 eigenvalues EBANDS = -27923.45932348 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75508027 eV energy without entropy = -1495.89775782 energy(sigma->0) = -1495.79074966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- POTLOK: cpu time 0.3882: real time 0.3920 SETDIJ: cpu time 1.6424: real time 1.6663 EDDIAG: cpu time 39.6513: real time 39.6379 RMM-DIIS: cpu time 80.6410: real time 80.6068 ORTHCH: cpu time 11.2568: real time 11.2621 DOS: cpu time 0.0639: real time 0.0639 CHARGE: cpu time 9.4366: real time 9.4307 MIXING: cpu time 0.0642: real time 0.0642 -------------------------------------------- LOOP: cpu time 143.1444: real time 143.1239 eigenvalue-minimisations : 18048 total energy-change (2. order) : 0.1905602E-05 (-0.2341359E-05) number of electron 1920.0000048 magnetization augmentation part 904.6660073 magnetization Broyden mixing: rms(total) = 0.15454E-02 rms(broyden)= 0.15447E-02 rms(prec ) = 0.17995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 1.1347 1.1347 0.2521 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88925445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57720520 PAW double counting = 199269.47509182 -199821.57161566 entropy T*S EENTRO = 0.14263849 eigenvalues EBANDS = -27923.45824648 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75507837 eV energy without entropy = -1495.89771686 energy(sigma->0) = -1495.79073799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- POTLOK: cpu time 0.3889: real time 0.3887 SETDIJ: cpu time 1.6480: real time 1.6472 EDDIAG: cpu time 39.7823: real time 39.7678 RMM-DIIS: cpu time 81.6352: real time 81.5983 ORTHCH: cpu time 11.2481: real time 11.2525 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.4359: real time 9.4301 MIXING: cpu time 0.0627: real time 0.0627 -------------------------------------------- LOOP: cpu time 144.2669: real time 144.2132 eigenvalue-minimisations : 18110 total energy-change (2. order) :-0.2568617E-05 (-0.1801912E-05) number of electron 1920.0000048 magnetization augmentation part 904.6659780 magnetization Broyden mixing: rms(total) = 0.16031E-02 rms(broyden)= 0.16024E-02 rms(prec ) = 0.18924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 1.5484 1.5484 0.3072 0.2217 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88965759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57723030 PAW double counting = 199269.48868048 -199821.58497780 entropy T*S EENTRO = 0.14268045 eigenvalues EBANDS = -27923.45813947 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75508094 eV energy without entropy = -1495.89776139 energy(sigma->0) = -1495.79075105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- POTLOK: cpu time 0.3906: real time 0.3925 SETDIJ: cpu time 1.6487: real time 1.6478 EDDIAG: cpu time 39.7308: real time 39.7164 RMM-DIIS: cpu time 74.4086: real time 74.3764 ORTHCH: cpu time 11.2636: real time 11.2686 DOS: cpu time 0.0660: real time 0.0660 CHARGE: cpu time 9.4439: real time 9.4378 MIXING: cpu time 0.0676: real time 0.0676 -------------------------------------------- LOOP: cpu time 137.0198: real time 136.9731 eigenvalue-minimisations : 16659 total energy-change (2. order) : 0.2520013E-05 (-0.1225587E-05) number of electron 1920.0000048 magnetization augmentation part 904.6660071 magnetization Broyden mixing: rms(total) = 0.58712E-03 rms(broyden)= 0.58525E-03 rms(prec ) = 0.81561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7601 1.6478 1.6478 0.5697 0.2860 0.2199 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88952040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57721720 PAW double counting = 199269.49787217 -199821.59394800 entropy T*S EENTRO = 0.14264959 eigenvalues EBANDS = -27923.45845168 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75507842 eV energy without entropy = -1495.89772801 energy(sigma->0) = -1495.79074081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- POTLOK: cpu time 0.3899: real time 0.3898 SETDIJ: cpu time 1.6501: real time 1.6492 EDDIAG: cpu time 39.6424: real time 39.6282 RMM-DIIS: cpu time 73.5115: real time 73.4783 ORTHCH: cpu time 11.2423: real time 11.2478 DOS: cpu time 0.0655: real time 0.0655 -------------------------------------------- LOOP: cpu time 126.5017: real time 126.4588 eigenvalue-minimisations : 16317 total energy-change (2. order) :-0.8131610E-07 (-0.6741781E-06) number of electron 1920.0000048 magnetization augmentation part 904.6660071 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.77780693 -Hartree energ DENC = -37694.88955711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57722258 PAW double counting = 199269.50036500 -199821.59636406 entropy T*S EENTRO = 0.14265007 eigenvalues EBANDS = -27923.45849769 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75507850 eV energy without entropy = -1495.89772857 energy(sigma->0) = -1495.79074102 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0942 2 -51.0987 3 -51.0932 4 -51.0968 5 -51.1102 6 -51.1008 7 -51.0659 8 -51.0807 9 -51.1128 10 -51.0628 11 -51.0737 12 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----------------------------------------------------------------------------------- 27.95936 1.72485 20.37814 -0.000293 -0.000738 0.001738 60.56790 0.50385 5.08704 0.001642 -0.000227 0.000007 65.22004 0.73156 10.18691 -0.000792 0.000984 -0.000555 69.86711 3.86827 15.29205 -0.000143 0.000732 0.000598 32.61699 1.86576 20.37824 0.001520 -0.000324 -0.000458 9.33012 0.54026 5.09635 -0.001326 -0.000027 -0.000497 69.88146 0.81312 10.20763 0.000864 0.001285 0.001373 74.52694 1.14335 15.29491 0.000479 0.001453 -0.000845 37.26837 1.89629 20.38339 -0.000794 -0.000405 -0.000489 13.99730 0.48014 5.08883 -0.000948 -0.000387 0.002160 18.64864 1.01354 10.17231 -0.001278 -0.000688 -0.001745 23.29948 1.44802 15.26630 0.001175 -0.000675 0.000057 41.91933 1.81345 20.38319 -0.000401 -0.000149 0.000858 18.63331 3.12601 5.02075 0.001899 -0.000794 -0.002344 23.17269 1.36764 10.14531 0.000072 0.001115 -0.000133 27.94840 1.73334 15.29680 0.000838 -0.001745 0.002216 46.57963 1.60774 20.37302 0.000290 -0.001036 0.000056 23.27675 2.68181 5.01231 -0.000800 -0.001085 -0.003784 27.94907 2.11538 10.11279 0.001756 0.003008 -0.000655 32.60203 1.89786 15.27670 0.000964 -0.001316 0.000107 51.24488 4.22030 20.36245 -0.000605 0.000055 -0.000171 27.95395 2.40621 5.06747 -0.001862 0.001531 0.000467 32.59311 2.07814 10.18519 0.002157 0.000158 0.000510 37.25948 1.91846 15.28317 0.000090 -0.000994 -0.001948 55.90914 3.97416 20.37663 0.000259 0.000650 0.001769 32.61635 2.27890 5.08598 0.001724 0.000232 -0.001243 37.26863 2.05371 10.18604 -0.001053 -0.000899 -0.000513 41.91617 1.83292 15.29232 -0.000680 -0.000800 0.001086 60.56664 3.83262 20.37679 0.001055 0.000553 -0.000812 37.27867 2.24273 5.09473 -0.001255 -0.000061 0.000295 41.93008 1.97300 10.20678 0.000782 -0.001297 0.001529 46.57560 1.64192 15.29481 0.000531 -0.001257 -0.001003 65.21788 3.80239 20.38196 -0.000596 0.000357 0.000304 41.94539 2.30179 5.08776 -0.000594 0.000966 0.000980 46.59854 1.77150 10.17156 -0.001451 0.000657 -0.000773 51.24911 1.33668 15.26638 0.000899 0.000363 -0.000034 69.86912 3.88469 20.38227 -0.000228 0.000430 -0.000132 46.58203 2.57036 5.02106 0.000853 0.001376 -0.002364 51.12174 1.41571 10.14620 0.000414 -0.001248 0.000186 55.89800 3.96697 15.29524 0.000799 0.001734 0.001807 74.52982 4.09076 20.37301 -0.000397 0.001647 0.000335 51.22713 3.01780 5.01290 -0.000480 0.001507 -0.003108 55.90033 3.58394 10.11311 0.000878 -0.002517 0.000101 60.55195 3.80338 15.27579 0.000230 0.001611 -0.000440 79.19527 1.47981 20.36305 0.000224 -0.000106 0.000488 55.90443 0.37741 5.06855 -0.002000 -0.001352 0.001304 60.54463 3.62212 10.18534 0.001670 -0.000193 0.001220 65.20968 3.78316 15.28245 0.000168 0.000653 -0.001393 2.33934 1.80488 0.85166 -0.000860 -0.000273 0.002606 62.89804 1.97078 5.95681 -0.001520 -0.000484 -0.000470 67.55067 2.19089 11.05387 0.002454 -0.000588 0.001077 72.19339 2.47740 16.16188 -0.000128 0.000187 -0.000490 6.99348 1.89087 0.85974 -0.000006 -0.000631 -0.000607 11.66632 1.95640 5.96016 0.003173 -0.001186 0.000886 16.32626 2.29599 11.08137 -0.000160 0.000711 0.000892 76.86514 2.72902 16.18130 -0.000591 0.000034 0.000553 11.64498 1.86506 0.86403 0.000647 -0.000280 -0.000480 16.34557 1.75991 5.94425 -0.000341 -0.002968 0.001798 20.94753 2.64107 11.22921 0.000283 -0.000913 -0.004465 25.62645 3.08661 16.18123 0.001205 -0.001868 0.002380 16.29885 1.71531 0.85413 -0.000339 -0.000651 0.000178 20.91491 1.41835 6.01473 -0.000568 0.000315 -0.001024 25.72262 3.66895 11.03518 0.000278 0.000631 -0.001047 30.27929 3.31483 16.15103 0.000058 -0.000659 0.002807 20.95987 1.46304 0.87179 -0.000407 0.000061 -0.000264 25.63706 1.08583 5.93178 0.000955 -0.000167 -0.002228 30.27246 3.59679 11.05483 0.001773 0.002371 0.002524 34.93267 3.39247 16.14571 -0.000586 -0.000212 -0.000268 25.62644 1.17273 0.85505 0.000291 0.000815 0.001214 30.29125 0.89617 5.94390 -0.001757 0.001327 0.001141 34.93268 3.55380 11.04806 -0.000389 -0.000026 -0.001131 39.58792 3.35878 16.15289 0.001163 -0.000558 -0.000376 30.28945 0.97899 0.85019 -0.000879 0.000443 0.002098 34.94611 0.81186 5.95665 -0.000430 0.000163 -0.000740 39.59952 3.51004 11.05475 0.002035 0.000045 0.001261 44.24289 3.22265 16.16267 -0.000989 -0.000496 0.000086 34.94295 0.89301 0.85828 0.000766 0.000506 -0.000194 39.61450 0.82576 5.95999 0.002795 0.001068 0.000753 44.27590 3.40409 11.08166 -0.000388 -0.001211 0.000750 48.91438 2.96960 16.18114 0.000129 -0.000241 0.000379 39.59455 0.91842 0.86308 -0.000193 0.000501 -0.000146 44.29267 1.02079 5.94367 0.000267 0.002914 0.000538 48.89646 3.05856 11.22976 0.000538 0.000722 -0.004159 53.57653 2.61364 16.18030 0.001271 0.001870 0.002162 44.24827 1.06789 0.85361 0.000105 0.000685 -0.001091 48.86535 1.36448 6.01467 -0.000502 -0.000186 -0.000576 53.67245 2.02990 11.03358 -0.000223 -0.000344 -0.000938 58.22904 2.38669 16.14961 -0.000837 0.000157 0.001752 48.90957 1.31938 0.87216 -0.000380 -0.000198 -0.000104 53.58716 1.69634 5.93274 0.000563 0.000062 -0.001744 58.22320 2.10155 11.05324 0.001386 -0.002313 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7.45968 -0.001238 -0.000837 0.003937 27.91173 3.21865 12.74672 -0.000142 -0.002636 -0.000945 32.61099 3.32332 17.82713 -0.000878 -0.000555 0.000608 23.29108 1.27352 2.50795 0.000186 0.000511 -0.000001 27.92844 0.84034 7.60741 0.000471 0.001143 -0.001046 32.58972 3.41728 12.72998 -0.003181 -0.001289 -0.000844 37.26201 3.34941 17.83211 0.000101 -0.000552 0.000442 27.96216 1.02062 2.52664 0.000751 0.000513 -0.000457 32.60480 0.73402 7.63527 -0.002031 -0.000188 -0.000692 37.25812 3.43134 12.73352 0.001435 -0.000052 0.000694 41.91558 3.26396 17.83919 0.000639 -0.000820 -0.001799 32.61679 0.88429 2.53699 -0.000907 0.000577 0.000838 37.27155 0.69018 7.64206 0.000561 -0.000386 0.000634 41.91336 3.34717 12.74565 0.001368 -0.001257 -0.000940 46.57901 3.06978 17.83427 0.000028 -0.000720 -0.001179 37.27225 0.85044 2.54470 0.000784 0.000368 -0.000883 41.93177 0.64787 7.63473 -0.001760 -0.002732 -0.001813 46.56743 3.15803 12.75799 -0.000746 -0.000521 0.001817 51.24548 2.77958 17.81752 0.000686 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3.86262 13.62147 0.001841 0.001082 -0.001030 76.86168 4.21796 18.71620 0.000316 0.000023 -0.000728 11.65379 0.43787 3.41408 -0.000658 -0.001080 0.000116 16.30552 0.65605 8.57630 -0.000755 0.002605 -0.000033 20.97875 1.22157 13.67716 0.000757 -0.001167 0.002435 81.52720 1.60724 18.70624 -0.000242 -0.001526 0.000549 16.30742 0.27533 3.39436 -0.000046 -0.001996 -0.001849 21.08381 2.82676 8.54361 -0.000603 0.001315 -0.000501 25.62348 1.66929 13.66986 -0.001504 -0.001160 0.002548 30.28686 1.81449 18.69677 0.000445 -0.000532 -0.001138 20.95627 2.90624 3.42274 -0.001034 -0.001022 0.000835 25.60580 2.47264 8.51872 0.001379 -0.000858 0.000019 30.25920 1.94017 13.60244 0.001487 -0.000572 -0.001590 34.93779 1.89787 18.69758 0.000582 -0.000663 0.000575 25.62959 2.60134 3.39482 -0.001030 0.001120 0.000819 30.27416 2.27116 8.48267 -0.000150 0.001455 -0.001867 34.92576 2.00064 13.59520 0.001311 0.000392 0.000826 39.58886 1.86793 18.70222 -0.000875 -0.000361 0.000226 30.28852 2.41014 3.39711 0.001015 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3.80316 18.69615 -0.000162 0.000337 0.000064 53.57971 3.09649 3.39527 -0.000670 -0.001146 0.001417 58.22532 3.42687 8.48213 -0.000659 -0.001189 -0.001719 62.87545 3.70055 13.59399 0.000923 0.000217 0.000317 67.53883 3.83305 18.70116 -0.000172 0.000091 -0.000235 58.23929 0.37223 3.39795 0.000742 -0.000896 -0.001268 62.88665 3.50852 8.50365 0.000827 -0.000844 0.000118 67.53849 3.73630 13.60299 -0.001309 0.000339 -0.000054 72.19694 3.97309 18.70072 -0.000878 0.001080 -0.001300 ----------------------------------------------------------------------------------- total drift: 0.003113 0.002278 -0.003862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75507850 eV energy without entropy= -1495.89772857 energy(sigma->0) = -1495.79074102 d Force = 0.4731095E-04[ 0.433E-04, 0.513E-04] d Energy = 0.5522577E-04-0.791E-05 d Force =-0.4109910E-01[-0.416E-01,-0.406E-01] d Ewald =-0.4109320E-01-0.590E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0748: real time 2.0739 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000055 1 .order -0.000047 -0.000051 -0.000043 (g-gl).g = 0.665E-04 g.g = 0.503E-04 gl.gl = 0.535E-04 g(Force) = 0.503E-04 g(Stress)= 0.000E+00 ortho =-0.411E-05 gamma = 1.24360 trial = 1.13461 opt step = 4.53842 (harmonic = 7.31152) maximal distance =0.00255656 next E = -1495.755189 (d E = -0.00017) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6680: real time 1.8245 FEWALD: cpu time 0.0166: real time 0.0166 real space projection operators: total allocation : 316217.67 KBytes max/ min on nodes : 4954.08 4929.19 ORTHCH: cpu time 23.7963: real time 23.7972 LOOP+: cpu time 1466.3485: real time 1467.1609 --------------------------------------- Iteration 15( 1) --------------------------------------- POTLOK: cpu time 0.4321: real time 0.5413 SETDIJ: cpu time 1.7860: real time 1.7851 EDDAV: cpu time 226.6327: real time 226.5485 DOS: cpu time 0.0647: real time 0.0647 CHARGE: cpu time 11.3618: real time 11.3557 MIXING: cpu time 0.0557: real time 0.0557 -------------------------------------------- LOOP: cpu time 240.3334: real time 240.3513 eigenvalue-minimisations : 18567 total energy-change (2. order) : 0.8344733E-02 (-0.8348523E-01) number of electron 1920.0000048 magnetization augmentation part 904.6668233 magnetization Broyden mixing: rms(total) = 0.16702E-01 rms(broyden)= 0.16702E-01 rms(prec ) = 0.17249E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.01322745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57801518 PAW double counting = 199269.50331759 -199821.59923263 entropy T*S EENTRO = 0.14270855 eigenvalues EBANDS = -27923.45653129 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.74673368 eV energy without entropy = -1495.88944223 energy(sigma->0) = -1495.78241082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- POTLOK: cpu time 0.4022: real time 0.4021 SETDIJ: cpu time 1.7685: real time 1.7675 EDDIAG: cpu time 42.5584: real time 42.5441 RMM-DIIS: cpu time 83.7695: real time 83.7322 ORTHCH: cpu time 11.1862: real time 11.1899 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.4780: real time 9.4723 MIXING: cpu time 0.0592: real time 0.0592 -------------------------------------------- LOOP: cpu time 149.2877: real time 149.2331 eigenvalue-minimisations : 18748 total energy-change (2. order) :-0.9317238E-02 (-0.9561463E-02) number of electron 1920.0000048 magnetization augmentation part 904.6662577 magnetization Broyden mixing: rms(total) = 0.11613E-01 rms(broyden)= 0.11613E-01 rms(prec ) = 0.15997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.03482162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57911859 PAW double counting = 199270.25950355 -199822.35338148 entropy T*S EENTRO = 0.14284536 eigenvalues EBANDS = -27923.44753169 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75605092 eV energy without entropy = -1495.89889628 energy(sigma->0) = -1495.79176226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- POTLOK: cpu time 0.4057: real time 0.4056 SETDIJ: cpu time 1.6426: real time 1.6417 EDDIAG: cpu time 39.8784: real time 39.8630 RMM-DIIS: cpu time 117.5411: real time 117.4918 ORTHCH: cpu time 11.2478: real time 11.2539 DOS: cpu time 0.0652: real time 0.0651 CHARGE: cpu time 9.5070: real time 9.5009 MIXING: cpu time 0.0611: real time 0.0610 -------------------------------------------- LOOP: cpu time 180.3488: real time 180.2831 eigenvalue-minimisations : 26531 total energy-change (2. order) : 0.3574800E-03 (-0.9530020E-03) number of electron 1920.0000048 magnetization augmentation part 904.6660085 magnetization Broyden mixing: rms(total) = 0.16598E-01 rms(broyden)= 0.16598E-01 rms(prec ) = 0.24354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5425 0.8652 0.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.03241703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57906700 PAW double counting = 199270.20770625 -199822.30125111 entropy T*S EENTRO = 0.14253585 eigenvalues EBANDS = -27923.44955078 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75569344 eV energy without entropy = -1495.89822929 energy(sigma->0) = -1495.79132740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- POTLOK: cpu time 0.3989: real time 0.3988 SETDIJ: cpu time 1.6394: real time 1.6386 EDDIAG: cpu time 39.6419: real time 39.6272 RMM-DIIS: cpu time 87.8791: real time 87.8406 ORTHCH: cpu time 11.1973: real time 11.2009 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.4897: real time 9.4836 MIXING: cpu time 0.0586: real time 0.0586 -------------------------------------------- LOOP: cpu time 150.3707: real time 150.3142 eigenvalue-minimisations : 19719 total energy-change (2. order) : 0.5105600E-03 (-0.3865522E-04) number of electron 1920.0000048 magnetization augmentation part 904.6661349 magnetization Broyden mixing: rms(total) = 0.61132E-02 rms(broyden)= 0.61128E-02 rms(prec ) = 0.73249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4864 0.6219 0.6219 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.02891198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57897090 PAW double counting = 199270.22138905 -199822.31408252 entropy T*S EENTRO = 0.14279027 eigenvalues EBANDS = -27923.45355496 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75518288 eV energy without entropy = -1495.89797315 energy(sigma->0) = -1495.79088045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- POTLOK: cpu time 0.3917: real time 0.3921 SETDIJ: cpu time 1.6449: real time 1.6441 EDDIAG: cpu time 39.8065: real time 39.7925 RMM-DIIS: cpu time 99.4747: real time 99.4359 ORTHCH: cpu time 11.2638: real time 11.2637 DOS: cpu time 0.0627: real time 0.0627 CHARGE: cpu time 9.5215: real time 9.5154 MIXING: cpu time 0.0660: real time 0.0660 -------------------------------------------- LOOP: cpu time 162.2317: real time 162.1723 eigenvalue-minimisations : 22464 total energy-change (2. order) : 0.1351291E-04 (-0.2275522E-04) number of electron 1920.0000048 magnetization augmentation part 904.6661771 magnetization Broyden mixing: rms(total) = 0.46988E-02 rms(broyden)= 0.46985E-02 rms(prec ) = 0.54648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 1.1530 1.1530 0.2562 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.03156586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57890940 PAW double counting = 199270.20410849 -199822.29672632 entropy T*S EENTRO = 0.14268379 eigenvalues EBANDS = -27923.45079524 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516937 eV energy without entropy = -1495.89785316 energy(sigma->0) = -1495.79084032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- POTLOK: cpu time 0.3912: real time 0.3911 SETDIJ: cpu time 1.6497: real time 1.6489 EDDIAG: cpu time 39.8502: real time 39.8353 RMM-DIIS: cpu time 100.8539: real time 100.8114 ORTHCH: cpu time 11.2951: real time 11.2976 DOS: cpu time 0.0645: real time 0.0645 CHARGE: cpu time 9.5083: real time 9.5025 MIXING: cpu time 0.0695: real time 0.0695 -------------------------------------------- LOOP: cpu time 163.6824: real time 163.6208 eigenvalue-minimisations : 22699 total energy-change (2. order) :-0.2165895E-04 (-0.1489751E-04) number of electron 1920.0000048 magnetization augmentation part 904.6661277 magnetization Broyden mixing: rms(total) = 0.47875E-02 rms(broyden)= 0.47873E-02 rms(prec ) = 0.57306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 1.5680 1.5680 0.3063 0.2226 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.03095188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57890129 PAW double counting = 199270.16863803 -199822.26058401 entropy T*S EENTRO = 0.14281061 eigenvalues EBANDS = -27923.45222144 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75519103 eV energy without entropy = -1495.89800164 energy(sigma->0) = -1495.79089368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- POTLOK: cpu time 0.3910: real time 0.3909 SETDIJ: cpu time 1.6444: real time 1.6436 EDDIAG: cpu time 40.1986: real time 40.1845 RMM-DIIS: cpu time 94.9056: real time 94.8633 ORTHCH: cpu time 11.2433: real time 11.2454 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.4982: real time 9.4918 MIXING: cpu time 0.0722: real time 0.0722 -------------------------------------------- LOOP: cpu time 158.0184: real time 157.9569 eigenvalue-minimisations : 21447 total energy-change (2. order) : 0.2180377E-04 (-0.1162557E-04) number of electron 1920.0000048 magnetization augmentation part 904.6662338 magnetization Broyden mixing: rms(total) = 0.17378E-02 rms(broyden)= 0.17370E-02 rms(prec ) = 0.24116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7654 1.6587 1.6587 0.5837 0.2812 0.2182 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.02941063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57878398 PAW double counting = 199270.08823884 -199822.17944743 entropy T*S EENTRO = 0.14271119 eigenvalues EBANDS = -27923.45426154 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516922 eV energy without entropy = -1495.89788041 energy(sigma->0) = -1495.79084702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- POTLOK: cpu time 0.3922: real time 0.3920 SETDIJ: cpu time 1.6395: real time 1.6386 EDDIAG: cpu time 39.9523: real time 39.9345 RMM-DIIS: cpu time 87.4975: real time 87.4575 ORTHCH: cpu time 11.2838: real time 11.2852 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.5443: real time 9.5383 MIXING: cpu time 0.0711: real time 0.0710 -------------------------------------------- LOOP: cpu time 150.4457: real time 150.3824 eigenvalue-minimisations : 19548 total energy-change (2. order) :-0.1351757E-05 (-0.6778202E-05) number of electron 1920.0000048 magnetization augmentation part 904.6662525 magnetization Broyden mixing: rms(total) = 0.18162E-02 rms(broyden)= 0.18156E-02 rms(prec ) = 0.24484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.0201 1.1556 1.1556 0.2602 0.2602 0.1899 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.02966262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57880708 PAW double counting = 199270.06708320 -199822.15799644 entropy T*S EENTRO = 0.14272344 eigenvalues EBANDS = -27923.45434161 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75517057 eV energy without entropy = -1495.89789402 energy(sigma->0) = -1495.79085143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- POTLOK: cpu time 0.3924: real time 0.3923 SETDIJ: cpu time 1.6458: real time 1.6448 EDDIAG: cpu time 39.7694: real time 39.7540 RMM-DIIS: cpu time 71.3151: real time 71.2818 ORTHCH: cpu time 11.2712: real time 11.2719 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.5404: real time 9.5345 MIXING: cpu time 0.0754: real time 0.0754 -------------------------------------------- LOOP: cpu time 134.0759: real time 134.0209 eigenvalue-minimisations : 15943 total energy-change (2. order) : 0.5443901E-05 (-0.7994141E-06) number of electron 1920.0000048 magnetization augmentation part 904.6662310 magnetization Broyden mixing: rms(total) = 0.10365E-02 rms(broyden)= 0.10354E-02 rms(prec ) = 0.12466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 2.0430 1.1764 1.1764 0.2895 0.2895 0.2301 0.1884 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.03092841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57887585 PAW double counting = 199270.05830485 -199822.14896795 entropy T*S EENTRO = 0.14273698 eigenvalues EBANDS = -27923.45340282 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516513 eV energy without entropy = -1495.89790211 energy(sigma->0) = -1495.79084938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- POTLOK: cpu time 0.3981: real time 0.3981 SETDIJ: cpu time 1.6427: real time 1.6418 EDDIAG: cpu time 39.8683: real time 39.8518 RMM-DIIS: cpu time 67.3220: real time 67.2900 ORTHCH: cpu time 11.2281: real time 11.2282 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.4883: real time 9.4822 MIXING: cpu time 0.0759: real time 0.0759 -------------------------------------------- LOOP: cpu time 130.0893: real time 130.0338 eigenvalue-minimisations : 14911 total energy-change (2. order) : 0.1352280E-05 (-0.3602503E-06) number of electron 1920.0000048 magnetization augmentation part 904.6662113 magnetization Broyden mixing: rms(total) = 0.54899E-03 rms(broyden)= 0.54701E-03 rms(prec ) = 0.60572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.0310 1.2035 1.2035 0.5706 0.3284 0.2627 0.2224 0.1870 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.03146220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57889420 PAW double counting = 199270.05950681 -199822.15012475 entropy T*S EENTRO = 0.14273017 eigenvalues EBANDS = -27923.45292438 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516378 eV energy without entropy = -1495.89789395 energy(sigma->0) = -1495.79084632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- POTLOK: cpu time 0.4150: real time 0.4148 SETDIJ: cpu time 1.6379: real time 1.6371 EDDIAG: cpu time 39.8784: real time 39.8634 RMM-DIIS: cpu time 56.7824: real time 56.7580 ORTHCH: cpu time 11.2701: real time 11.2696 DOS: cpu time 0.0638: real time 0.0638 -------------------------------------------- LOOP: cpu time 110.0477: real time 110.0067 eigenvalue-minimisations : 12682 total energy-change (2. order) : 0.9985524E-07 (-0.1724334E-06) number of electron 1920.0000048 magnetization augmentation part 904.6662113 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.64869326 -Hartree energ DENC = -37695.03154619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57889825 PAW double counting = 199270.06220648 -199822.15279525 entropy T*S EENTRO = 0.14272979 eigenvalues EBANDS = -27923.45287313 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516368 eV energy without entropy = -1495.89789347 energy(sigma->0) = -1495.79084613 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0943 2 -51.0988 3 -51.0933 4 -51.0969 5 -51.1103 6 -51.1010 7 -51.0656 8 -51.0811 9 -51.1129 10 -51.0621 11 -51.0743 12 -51.0668 13 -51.1017 14 -50.9615 15 -51.0511 16 -51.0663 17 -51.0769 18 -51.0542 19 -50.9614 20 -51.0980 21 -51.0782 22 -51.0750 23 -51.0829 24 -51.1075 25 -51.0943 26 -51.0992 27 -51.0934 28 -51.0964 29 -51.1103 30 -51.1020 31 -51.0662 32 -51.0800 33 -51.1136 34 -51.0629 35 -51.0747 36 -51.0662 37 -51.1026 38 -50.9638 39 -51.0505 40 -51.0659 41 -51.0782 42 -51.0548 43 -50.9609 44 -51.0982 45 -51.0785 46 -51.0750 47 -51.0816 48 -51.1076 49 -51.1031 50 -51.0993 51 -51.0865 52 -51.0883 53 -51.1126 54 -51.0803 55 -51.0404 56 -51.0610 57 -51.1082 58 -51.0070 59 -50.9210 60 -51.0663 61 -51.0887 62 -51.0492 63 -50.9155 64 -51.0934 65 -51.0827 66 -51.0688 67 -51.0535 68 -51.1089 69 -51.0824 70 -51.0883 71 -51.0912 72 -51.1077 73 -51.1023 74 -51.0993 75 -51.0869 76 -51.0889 77 -51.1120 78 -51.0811 79 -51.0414 80 -51.0607 81 -51.1082 82 -51.0092 83 -50.9191 84 -51.0654 85 -51.0891 86 -51.0497 87 -50.9148 88 -51.0928 89 -51.0835 90 -51.0697 91 -51.0524 92 -51.1078 93 -51.0834 94 -51.0888 95 -51.0906 96 -51.1071 97 -51.1069 98 -51.0908 99 -51.0888 100 -51.0834 101 -51.1079 102 -51.0528 103 -51.0698 104 -51.0834 105 -51.0931 106 -50.9153 107 -51.0499 108 -51.0887 109 -51.0657 110 -50.9189 111 -51.0073 112 -51.1081 113 -51.0607 114 -51.0411 115 -51.0806 116 -51.1120 117 -51.0890 118 -51.0869 119 -51.0993 120 -51.1023 121 -51.1077 122 -51.0914 123 -51.0883 124 -51.0823 125 -51.1089 126 -51.0542 127 -51.0688 128 -51.0827 129 -51.0938 130 -50.9172 131 -51.0491 132 -51.0885 133 -51.0667 134 -50.9208 135 -51.0060 136 -51.1081 137 -51.0610 138 -51.0403 139 -51.0799 140 -51.1127 141 -51.0883 142 -51.0865 143 -51.0993 144 -51.1033 145 -51.1076 146 -51.0820 147 -51.0751 148 -51.0785 149 -51.0984 150 -50.9618 151 -51.0547 152 -51.0780 153 -51.0664 154 -51.0506 155 -50.9622 156 -51.1024 157 -51.0665 158 -51.0752 159 -51.0620 160 -51.1136 161 -51.0801 162 -51.0659 163 -51.1018 164 -51.1103 165 -51.0964 166 -51.0934 167 -51.0992 168 -51.0944 169 -51.1075 170 -51.0833 171 -51.0751 172 -51.0783 173 -51.0984 174 -50.9633 175 -51.0540 176 -51.0767 177 -51.0670 178 -51.0510 179 -50.9608 180 -51.1015 181 -51.0670 182 -51.0744 183 -51.0616 184 -51.1129 185 -51.0810 186 -51.0654 187 -51.1009 188 -51.1104 189 -51.0967 190 -51.0932 191 -51.0989 192 -51.0944 E-fermi : 5.9154 XC(G=0): -11.4179 alpha+bet :-13.7398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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13.60270 0.000150 0.000181 0.001122 72.19697 3.97348 18.70040 -0.000628 0.001035 -0.001831 ----------------------------------------------------------------------------------- total drift: 0.001150 -0.000787 -0.005572 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75516368 eV energy without entropy= -1495.89789347 energy(sigma->0) = -1495.79084613 d Force = 0.7961837E-04[ 0.292E-04, 0.130E-03] d Energy = 0.8518164E-04-0.556E-05 d Force =-0.1291188E+00[-0.133E+00,-0.125E+00] d Ewald =-0.1291137E+00-0.515E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0826: real time 2.0819 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6775: real time 0.6927 FEWALD: cpu time 0.0166: real time 0.0166 real space projection operators: total allocation : 316221.75 KBytes max/ min on nodes : 4954.08 4928.91 ORTHCH: cpu time 23.9390: real time 23.9380 LOOP+: cpu time 1944.5471: real time 1943.9208 --------------------------------------- Iteration 16( 1) --------------------------------------- POTLOK: cpu time 0.4139: real time 0.4183 SETDIJ: cpu time 1.6565: real time 1.6557 EDDAV: cpu time 214.6271: real time 214.5321 DOS: cpu time 0.0657: real time 0.0657 CHARGE: cpu time 9.5574: real time 9.5513 MIXING: cpu time 0.0607: real time 0.0607 -------------------------------------------- LOOP: cpu time 226.3817: real time 226.2841 eigenvalue-minimisations : 19098 total energy-change (2. order) : 0.7056410E-03 (-0.7029686E-02) number of electron 1920.0000048 magnetization augmentation part 904.6663685 magnetization Broyden mixing: rms(total) = 0.48673E-02 rms(broyden)= 0.48670E-02 rms(prec ) = 0.50302E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.06790415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57907443 PAW double counting = 199270.06582885 -199822.15637514 entropy T*S EENTRO = 0.14274823 eigenvalues EBANDS = -27923.45515719 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75445814 eV energy without entropy = -1495.89720636 energy(sigma->0) = -1495.79014519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- POTLOK: cpu time 0.4095: real time 0.4094 SETDIJ: cpu time 1.6478: real time 1.6471 EDDIAG: cpu time 39.7928: real time 39.7773 RMM-DIIS: cpu time 82.9450: real time 82.9086 ORTHCH: cpu time 11.2533: real time 11.2559 DOS: cpu time 0.0651: real time 0.0651 CHARGE: cpu time 9.5282: real time 9.5219 MIXING: cpu time 0.0586: real time 0.0586 -------------------------------------------- LOOP: cpu time 145.7004: real time 145.6439 eigenvalue-minimisations : 18746 total energy-change (2. order) :-0.7863590E-03 (-0.8055937E-03) number of electron 1920.0000048 magnetization augmentation part 904.6663197 magnetization Broyden mixing: rms(total) = 0.34289E-02 rms(broyden)= 0.34285E-02 rms(prec ) = 0.48107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 0.7139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.07275691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57933153 PAW double counting = 199270.17184729 -199822.26167180 entropy T*S EENTRO = 0.14279515 eigenvalues EBANDS = -27923.45211660 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75524450 eV energy without entropy = -1495.89803965 energy(sigma->0) = -1495.79094328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- POTLOK: cpu time 0.4277: real time 0.4277 SETDIJ: cpu time 1.6457: real time 1.6448 EDDIAG: cpu time 39.8428: real time 39.8268 RMM-DIIS: cpu time 117.1905: real time 117.1382 ORTHCH: cpu time 11.2575: real time 11.2590 DOS: cpu time 0.0650: real time 0.0649 CHARGE: cpu time 9.5277: real time 9.5218 MIXING: cpu time 0.0649: real time 0.0649 -------------------------------------------- LOOP: cpu time 180.0218: real time 179.9481 eigenvalue-minimisations : 26412 total energy-change (2. order) : 0.3157547E-04 (-0.7994622E-04) number of electron 1920.0000048 magnetization augmentation part 904.6662280 magnetization Broyden mixing: rms(total) = 0.47938E-02 rms(broyden)= 0.47935E-02 rms(prec ) = 0.71762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5429 0.8687 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.07356844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57937593 PAW double counting = 199270.17094849 -199822.26065420 entropy T*S EENTRO = 0.14269659 eigenvalues EBANDS = -27923.45133813 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75521292 eV energy without entropy = -1495.89790951 energy(sigma->0) = -1495.79088707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- POTLOK: cpu time 0.4026: real time 0.4024 SETDIJ: cpu time 1.6390: real time 1.6379 EDDIAG: cpu time 39.7693: real time 39.7544 RMM-DIIS: cpu time 88.1125: real time 88.0736 ORTHCH: cpu time 11.2767: real time 11.2786 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.5126: real time 9.5070 MIXING: cpu time 0.0620: real time 0.0620 -------------------------------------------- LOOP: cpu time 150.8406: real time 150.7818 eigenvalue-minimisations : 19877 total energy-change (2. order) : 0.4211758E-04 (-0.3087274E-05) number of electron 1920.0000048 magnetization augmentation part 904.6662556 magnetization Broyden mixing: rms(total) = 0.17828E-02 rms(broyden)= 0.17821E-02 rms(prec ) = 0.21771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4883 0.6254 0.6254 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.07329214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57939598 PAW double counting = 199270.19405934 -199822.28349663 entropy T*S EENTRO = 0.14277115 eigenvalues EBANDS = -27923.45193535 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75517080 eV energy without entropy = -1495.89794195 energy(sigma->0) = -1495.79086359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- POTLOK: cpu time 0.3941: real time 0.3940 SETDIJ: cpu time 1.6434: real time 1.6426 EDDIAG: cpu time 39.8340: real time 39.8185 RMM-DIIS: cpu time 79.2257: real time 79.1895 ORTHCH: cpu time 11.9909: real time 11.9904 DOS: cpu time 0.0660: real time 0.0659 CHARGE: cpu time 9.8512: real time 9.8451 MIXING: cpu time 0.0655: real time 0.0655 -------------------------------------------- LOOP: cpu time 143.0709: real time 143.0117 eigenvalue-minimisations : 17780 total energy-change (2. order) : 0.1395092E-05 (-0.1837682E-05) number of electron 1920.0000048 magnetization augmentation part 904.6662719 magnetization Broyden mixing: rms(total) = 0.13415E-02 rms(broyden)= 0.13407E-02 rms(prec ) = 0.15507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 1.2224 1.2224 0.2484 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.07404791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57938257 PAW double counting = 199270.19718917 -199822.28660902 entropy T*S EENTRO = 0.14274371 eigenvalues EBANDS = -27923.45115477 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516941 eV energy without entropy = -1495.89791312 energy(sigma->0) = -1495.79085534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- POTLOK: cpu time 0.4063: real time 0.4062 SETDIJ: cpu time 1.8673: real time 1.8664 EDDIAG: cpu time 39.9976: real time 39.9813 RMM-DIIS: cpu time 79.0758: real time 79.0402 ORTHCH: cpu time 11.2756: real time 11.2767 DOS: cpu time 0.0657: real time 0.0657 CHARGE: cpu time 9.5431: real time 9.5371 MIXING: cpu time 0.0659: real time 0.0659 -------------------------------------------- LOOP: cpu time 142.2972: real time 142.2394 eigenvalue-minimisations : 17755 total energy-change (2. order) :-0.2411980E-05 (-0.1343916E-05) number of electron 1920.0000048 magnetization augmentation part 904.6662574 magnetization Broyden mixing: rms(total) = 0.14175E-02 rms(broyden)= 0.14167E-02 rms(prec ) = 0.17195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 1.5527 1.5527 0.2974 0.2203 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.07416657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57939384 PAW double counting = 199270.21343408 -199822.30262795 entropy T*S EENTRO = 0.14278094 eigenvalues EBANDS = -27923.45131298 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75517182 eV energy without entropy = -1495.89795276 energy(sigma->0) = -1495.79086705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- POTLOK: cpu time 0.3907: real time 0.3905 SETDIJ: cpu time 1.6481: real time 1.6474 EDDIAG: cpu time 39.8182: real time 39.8027 RMM-DIIS: cpu time 73.5308: real time 73.4993 ORTHCH: cpu time 11.3007: real time 11.3042 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.5253: real time 9.5201 MIXING: cpu time 0.0680: real time 0.0688 -------------------------------------------- LOOP: cpu time 136.3479: real time 136.2990 eigenvalue-minimisations : 16474 total energy-change (2. order) : 0.2487126E-05 (-0.9654508E-06) number of electron 1920.0000048 magnetization augmentation part 904.6662749 magnetization Broyden mixing: rms(total) = 0.40975E-03 rms(broyden)= 0.40708E-03 rms(prec ) = 0.55791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7828 1.6555 1.6555 0.7054 0.2730 0.2159 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.07417608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57938563 PAW double counting = 199270.22427919 -199822.31328291 entropy T*S EENTRO = 0.14275399 eigenvalues EBANDS = -27923.45145599 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516933 eV energy without entropy = -1495.89792332 energy(sigma->0) = -1495.79085783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- POTLOK: cpu time 0.3915: real time 0.3922 SETDIJ: cpu time 1.6487: real time 1.6493 EDDIAG: cpu time 39.7855: real time 39.7742 RMM-DIIS: cpu time 68.8862: real time 68.8550 ORTHCH: cpu time 11.3039: real time 11.3055 DOS: cpu time 0.0654: real time 0.0654 -------------------------------------------- LOOP: cpu time 122.0811: real time 122.0414 eigenvalue-minimisations : 15438 total energy-change (2. order) :-0.3526802E-06 (-0.4665875E-06) number of electron 1920.0000048 magnetization augmentation part 904.6662749 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.60958280 -Hartree energ DENC = -37695.07436087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57939723 PAW double counting = 199270.22826163 -199822.31717881 entropy T*S EENTRO = 0.14274710 eigenvalues EBANDS = -27923.45136281 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75516969 eV energy without entropy = -1495.89791679 energy(sigma->0) = -1495.79085646 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0943 2 -51.0988 3 -51.0933 4 -51.0970 5 -51.1103 6 -51.1009 7 -51.0657 8 -51.0810 9 -51.1129 10 -51.0622 11 -51.0746 12 -51.0666 13 -51.1017 14 -50.9613 15 -51.0514 16 -51.0662 17 -51.0769 18 -51.0543 19 -50.9611 20 -51.0981 21 -51.0782 22 -51.0751 23 -51.0829 24 -51.1075 25 -51.0944 26 -51.0993 27 -51.0934 28 -51.0965 29 -51.1103 30 -51.1019 31 -51.0664 32 -51.0799 33 -51.1136 34 -51.0629 35 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55.90912 3.97467 20.37696 0.000964 0.000235 0.001212 32.61679 2.27936 5.08616 -0.001171 -0.000211 -0.001168 37.26843 2.05319 10.18617 0.001115 -0.000034 0.000364 41.91612 1.83231 15.29246 -0.000207 -0.000990 -0.000559 60.56669 3.83319 20.37675 0.000599 0.000158 0.000637 37.27873 2.24304 5.09488 0.001062 0.000174 0.001041 41.93060 1.97214 10.20711 0.000106 -0.001873 0.001221 46.57593 1.64118 15.29459 -0.001228 -0.002020 -0.002126 65.21792 3.80284 20.38207 0.000048 0.000147 -0.000538 41.94546 2.30284 5.08743 -0.000880 0.000453 0.000338 46.60002 1.76996 10.17082 -0.004623 -0.000314 -0.000405 51.24910 1.33719 15.26654 0.001407 0.000934 0.001468 69.86927 3.88520 20.38215 -0.000966 0.000387 -0.000727 46.58176 2.57234 5.01956 0.000008 0.002379 -0.001173 51.12290 1.41745 10.14658 -0.000696 -0.001883 -0.001835 55.89798 3.96778 15.29599 0.001513 0.002108 0.001529 74.53003 4.09140 20.37245 -0.000486 0.001928 0.000807 51.22682 3.01819 5.01291 -0.001930 0.001434 -0.000333 55.90023 3.58258 10.11241 0.002873 -0.002531 -0.000045 60.55179 3.80385 15.27601 -0.000695 0.001731 -0.001340 79.19535 1.47982 20.36313 -0.000595 0.000119 0.000832 55.90389 0.37681 5.06896 -0.000633 -0.002617 -0.000168 60.54415 3.62222 10.18540 0.000367 -0.000358 0.000522 65.20941 3.78363 15.28251 0.001553 0.000308 -0.001425 2.33915 1.80443 0.85177 -0.000293 -0.000575 0.001447 62.89799 1.97035 5.95668 -0.000090 -0.000343 0.001565 67.55114 2.19113 11.05367 -0.000128 -0.000239 0.000455 72.19348 2.47803 16.16131 0.000009 -0.000379 0.000790 6.99341 1.89028 0.85966 0.001086 -0.000747 0.001060 11.66693 1.95579 5.96026 0.000295 -0.000855 0.000149 16.32707 2.29755 11.08152 0.001239 -0.001041 0.000299 76.86504 2.72904 16.18084 0.001272 -0.000461 0.001956 11.64515 1.86455 0.86396 -0.000729 -0.000440 -0.000224 16.34571 1.75781 5.94321 0.001271 -0.001943 0.002514 20.94917 2.64116 11.22895 -0.000689 -0.001001 -0.002222 25.62671 3.08551 16.18194 -0.000551 -0.001370 0.003331 16.29899 1.71483 0.85388 0.000345 -0.001365 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0.001640 0.000530 0.002494 39.59456 0.91888 0.86290 0.000161 0.000604 -0.000659 44.29289 1.02326 5.94247 0.001207 0.002428 0.002611 48.89771 3.05791 11.22972 -0.000318 0.001656 -0.001689 53.57666 2.61460 16.18106 -0.000059 0.001333 0.002186 44.24843 1.06846 0.85303 -0.000338 0.001105 -0.000948 48.86394 1.36642 6.01467 0.002558 -0.003119 -0.000230 53.67404 2.02898 11.03441 -0.002372 -0.000217 0.000641 58.22894 2.38724 16.14982 0.000203 0.000618 0.001104 48.90992 1.31998 0.87205 -0.001106 -0.000327 -0.000659 53.58645 1.69537 5.93346 -0.001230 0.002554 -0.002284 58.22287 2.10097 11.05330 0.001341 -0.002464 0.001914 62.88233 2.30940 16.14414 0.000638 0.000641 0.001783 53.57640 1.61018 0.85621 0.000128 -0.001037 0.002302 58.24156 1.88513 5.94349 -0.001419 -0.000369 0.001613 62.88296 2.14637 11.04692 0.001572 -0.000746 0.000874 67.53824 2.34321 16.15146 -0.000671 0.000626 -0.000723 4.66711 1.89739 2.53870 0.001369 -0.000368 0.000625 65.22327 2.09391 7.64355 -0.001206 0.000381 -0.001166 69.86477 2.35515 12.74618 0.001743 0.000406 -0.000597 74.53018 2.63001 17.83386 -0.000304 0.001176 -0.002470 9.32322 1.93177 2.54643 -0.001276 -0.000658 -0.002002 13.98261 2.13912 7.63641 -0.001017 0.002079 -0.002187 18.61919 2.54456 12.75671 0.001099 -0.002404 0.002930 79.19651 2.92048 17.81819 0.001475 -0.000033 0.000359 13.97649 1.85470 2.53969 0.000489 -0.001272 -0.000595 18.53208 2.21188 7.65567 0.002077 -0.000271 -0.000569 23.34205 2.87372 12.67496 -0.003333 0.003327 0.000746 27.95719 3.17229 17.83675 0.000111 -0.001483 0.002302 18.62868 1.62786 2.50841 0.000464 -0.002004 -0.002260 23.30719 1.18553 7.45965 0.000023 -0.001165 0.002055 27.91159 3.21639 12.74790 -0.001219 -0.001988 -0.003112 32.61081 3.32278 17.82731 0.000820 -0.000727 0.000859 23.29143 1.27382 2.50831 -0.002092 -0.000757 -0.001885 27.92780 0.84223 7.60706 -0.001117 -0.000768 -0.000550 32.58914 3.41651 12.73010 -0.000882 -0.001100 -0.000901 37.26210 3.34873 17.83246 -0.001078 -0.000815 -0.001252 27.96237 1.02133 2.52699 -0.000326 0.000570 -0.000584 32.60439 0.73429 7.63551 0.000250 0.000331 -0.001168 37.25806 3.43072 12.73378 0.000294 -0.000351 -0.001382 41.91563 3.26334 17.83919 0.000752 -0.000968 -0.001034 32.61671 0.88476 2.53721 0.001239 0.001131 -0.000433 37.27195 0.69022 7.64239 -0.001678 -0.000786 -0.000976 41.91345 3.34646 12.74577 0.001142 -0.001028 -0.000575 46.57907 3.06925 17.83402 0.000117 -0.000835 -0.002205 37.27259 0.85083 2.54485 -0.001587 0.000569 -0.001387 41.93197 0.64706 7.63470 -0.001191 -0.003104 -0.002280 46.56787 3.15670 12.75732 0.000985 0.001896 0.002609 51.24528 2.77976 17.81777 0.000702 -0.000039 -0.000086 41.92600 0.92740 2.53851 0.000013 0.001402 -0.001677 46.48159 0.57350 7.65466 0.002580 -0.000234 -0.000900 51.29141 2.82596 12.67518 -0.003843 -0.003511 0.000332 55.90647 2.52755 17.83540 0.000346 0.001479 0.001771 46.57863 1.15457 2.50843 0.000070 0.001518 -0.002115 51.25664 1.59834 7.46112 0.000527 0.001462 0.001289 55.85960 2.48452 12.74673 -0.001363 0.002215 -0.002381 60.56044 2.37754 17.82603 0.000240 0.000317 0.000178 51.24168 1.51082 2.50918 -0.001638 0.001168 -0.002071 55.87880 1.94261 7.60850 -0.002298 0.000913 -0.001028 60.53840 2.28542 12.72969 -0.000458 0.000456 -0.000079 65.21203 2.35134 17.83107 -0.001191 0.000792 -0.000741 55.91309 1.76207 2.52856 -0.000699 0.000732 -0.000838 60.55554 2.04868 7.63631 -0.000418 0.000219 -0.000894 65.20828 2.27028 12.73387 -0.000405 0.000447 -0.001224 69.86631 2.43627 17.83822 0.000389 0.000711 -0.002205 6.99596 0.45753 3.40817 -0.001708 -0.000646 0.000464 11.66122 0.61769 8.50439 -0.000217 0.001299 0.000136 72.20260 3.86325 13.62101 0.000845 0.002447 -0.000109 76.86166 4.21812 18.71593 0.000378 0.000083 -0.000234 11.65379 0.43745 3.41398 0.000932 -0.001135 0.001437 16.30559 0.65759 8.57698 -0.003141 0.002681 0.000934 20.97913 1.22137 13.67701 0.001289 -0.001182 0.000287 81.52696 1.60668 18.70672 0.000471 -0.001328 -0.000843 16.30753 0.27447 3.39362 -0.001802 -0.002244 -0.001350 21.08260 2.82496 8.54324 0.000304 0.002025 0.001954 25.62379 1.66749 13.67132 -0.000106 -0.002387 0.001210 30.28677 1.81406 18.69663 0.000322 -0.000476 0.001070 20.95625 2.90547 3.42261 -0.000823 -0.000990 -0.000645 25.60430 2.47416 8.51936 0.004264 0.000367 -0.000527 30.25929 1.93920 13.60260 0.001157 0.000246 0.000251 34.93777 1.89720 18.69767 0.000219 -0.000463 -0.000281 25.62927 2.60193 3.39518 0.001193 0.001928 0.001168 30.27372 2.27214 8.48221 0.000105 0.001492 -0.000851 34.92571 2.00016 13.59530 -0.000104 0.000035 -0.001034 39.58882 1.86728 18.70221 0.000227 -0.000232 0.000246 30.28868 2.41074 3.39708 -0.000144 0.000345 0.000578 34.93580 2.19031 8.50418 -0.000459 0.000782 -0.000504 39.58786 1.96390 13.60395 0.000706 0.000217 0.000782 44.24679 1.72591 18.70117 -0.001715 -0.000971 -0.001322 34.94529 2.32496 3.40712 -0.000798 0.000292 0.001026 39.61142 2.16626 8.50460 -0.000700 -0.000884 0.000551 44.25104 1.83666 13.62185 0.000603 -0.002898 -0.000162 48.91108 1.47978 18.71583 0.000409 -0.000235 -0.000308 39.60287 2.34517 3.41316 0.001050 0.001213 0.001177 44.25565 2.12760 8.57668 -0.002626 -0.003286 0.000477 48.92828 1.56149 13.67703 0.002155 0.001323 0.000527 53.57593 4.09274 18.70572 0.000963 0.001174 -0.000776 44.25666 2.50807 3.39290 -0.001148 0.002237 -0.002655 49.03199 2.87448 8.54419 -0.001231 -0.001859 0.001710 53.57228 1.11788 13.67030 -0.000767 0.002357 0.001574 58.23638 3.88710 18.69499 0.000112 -0.000292 0.000861 48.90591 2.79303 3.42359 -0.001703 0.000955 -0.000620 53.55540 3.22517 8.51872 0.003402 0.000425 -0.000746 58.20807 3.76236 13.60102 0.001080 -0.000432 0.000072 62.88723 3.80362 18.69613 0.001078 0.000216 -0.000577 53.57918 3.09618 3.39567 0.001454 -0.002204 0.001547 58.22464 3.42612 8.48177 -0.000026 -0.001512 -0.001532 62.87510 3.70089 13.59390 0.000607 0.000477 -0.001194 67.53886 3.83355 18.70090 -0.000382 -0.000057 0.000359 58.23919 0.37174 3.39783 -0.000034 -0.000932 0.000527 62.88671 3.50820 8.50355 -0.001111 -0.000293 -0.000766 67.53820 3.73669 13.60262 0.000612 0.000121 0.001395 72.19698 3.97360 18.70031 -0.000809 0.001028 -0.001948 ----------------------------------------------------------------------------------- total drift: 0.001265 -0.001580 -0.004819 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75516969 eV energy without entropy= -1495.89791679 energy(sigma->0) = -1495.79085646 d Force = 0.4919106E-05[ 0.135E-05, 0.849E-05] d Energy = 0.6007263E-05-0.109E-05 d Force =-0.3911110E-01[-0.395E-01,-0.387E-01] d Ewald =-0.3911046E-01-0.641E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0774: real time 2.0764 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.9392: real time 0.9508 FEWALD: cpu time 0.0168: real time 0.0168 real space projection operators: total allocation : 316218.66 KBytes max/ min on nodes : 4954.50 4929.05 ORTHCH: cpu time 24.7878: real time 24.7821 LOOP+: cpu time 1462.2542: real time 1461.6876 --------------------------------------- Iteration 17( 1) --------------------------------------- POTLOK: cpu time 0.4036: real time 0.4059 SETDIJ: cpu time 1.6619: real time 1.6611 EDDAV: cpu time 210.9093: real time 210.8232 DOS: cpu time 0.0636: real time 0.0636 CHARGE: cpu time 9.5340: real time 9.5282 MIXING: cpu time 0.0564: real time 0.0564 -------------------------------------------- LOOP: cpu time 222.6293: real time 222.5387 eigenvalue-minimisations : 18648 total energy-change (2. order) : 0.1738855E-02 (-0.1773844E-01) number of electron 1920.0000048 magnetization augmentation part 904.6665459 magnetization Broyden mixing: rms(total) = 0.77890E-02 rms(broyden)= 0.77886E-02 rms(prec ) = 0.79886E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.17471190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57964741 PAW double counting = 199270.23043943 -199822.31929159 entropy T*S EENTRO = 0.14278413 eigenvalues EBANDS = -27923.45446351 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75343048 eV energy without entropy = -1495.89621460 energy(sigma->0) = -1495.78912651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- POTLOK: cpu time 0.4062: real time 0.4162 SETDIJ: cpu time 1.6472: real time 1.6465 EDDIAG: cpu time 39.8026: real time 39.7893 RMM-DIIS: cpu time 83.0792: real time 83.0421 ORTHCH: cpu time 11.2202: real time 11.2230 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.5477: real time 9.5421 MIXING: cpu time 0.0660: real time 0.0660 -------------------------------------------- LOOP: cpu time 145.8341: real time 145.7901 eigenvalue-minimisations : 18768 total energy-change (2. order) :-0.1987692E-02 (-0.2058642E-02) number of electron 1920.0000048 magnetization augmentation part 904.6664370 magnetization Broyden mixing: rms(total) = 0.47310E-02 rms(broyden)= 0.47306E-02 rms(prec ) = 0.57932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7583 0.7583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18174158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57996989 PAW double counting = 199270.40840096 -199822.49591660 entropy T*S EENTRO = 0.14278863 eigenvalues EBANDS = -27923.45108503 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75541817 eV energy without entropy = -1495.89820680 energy(sigma->0) = -1495.79111533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- POTLOK: cpu time 0.3923: real time 0.3921 SETDIJ: cpu time 1.6484: real time 1.6478 EDDIAG: cpu time 39.8022: real time 39.7870 RMM-DIIS: cpu time 115.7219: real time 115.6731 ORTHCH: cpu time 11.2701: real time 11.2712 DOS: cpu time 0.0660: real time 0.0660 CHARGE: cpu time 9.5330: real time 9.5271 MIXING: cpu time 0.0632: real time 0.0632 -------------------------------------------- LOOP: cpu time 178.4972: real time 178.4274 eigenvalue-minimisations : 26130 total energy-change (2. order) : 0.7270646E-04 (-0.2074478E-03) number of electron 1920.0000048 magnetization augmentation part 904.6663101 magnetization Broyden mixing: rms(total) = 0.71168E-02 rms(broyden)= 0.71164E-02 rms(prec ) = 0.96724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5556 0.8497 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18105516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58006629 PAW double counting = 199270.40800468 -199822.49489596 entropy T*S EENTRO = 0.14281514 eigenvalues EBANDS = -27923.45244602 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75534546 eV energy without entropy = -1495.89816061 energy(sigma->0) = -1495.79104925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- POTLOK: cpu time 0.3910: real time 0.3907 SETDIJ: cpu time 1.6432: real time 1.6424 EDDIAG: cpu time 39.7592: real time 39.7439 RMM-DIIS: cpu time 88.3356: real time 88.2965 ORTHCH: cpu time 11.2811: real time 11.2821 DOS: cpu time 0.0643: real time 0.0643 CHARGE: cpu time 9.5229: real time 9.5170 MIXING: cpu time 0.0646: real time 0.0645 -------------------------------------------- LOOP: cpu time 151.0620: real time 151.0015 eigenvalue-minimisations : 20015 total energy-change (2. order) : 0.9133804E-04 (-0.9891763E-05) number of electron 1920.0000048 magnetization augmentation part 904.6663997 magnetization Broyden mixing: rms(total) = 0.29529E-02 rms(broyden)= 0.29524E-02 rms(prec ) = 0.33643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4880 0.6185 0.6185 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18276992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58001395 PAW double counting = 199270.40422216 -199822.49084470 entropy T*S EENTRO = 0.14276234 eigenvalues EBANDS = -27923.45080352 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75525413 eV energy without entropy = -1495.89801647 energy(sigma->0) = -1495.79094471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- POTLOK: cpu time 0.4009: real time 0.4008 SETDIJ: cpu time 1.6481: real time 1.6474 EDDIAG: cpu time 39.9466: real time 39.9315 RMM-DIIS: cpu time 93.0439: real time 93.0025 ORTHCH: cpu time 11.3678: real time 11.3687 DOS: cpu time 0.0638: real time 0.0638 CHARGE: cpu time 9.5489: real time 9.5431 MIXING: cpu time 0.0651: real time 0.0650 -------------------------------------------- LOOP: cpu time 156.0851: real time 156.0229 eigenvalue-minimisations : 21033 total energy-change (2. order) : 0.3978697E-05 (-0.6381624E-05) number of electron 1920.0000048 magnetization augmentation part 904.6663754 magnetization Broyden mixing: rms(total) = 0.22528E-02 rms(broyden)= 0.22523E-02 rms(prec ) = 0.24590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7570 1.2618 1.2618 0.2941 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18249286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58002799 PAW double counting = 199270.39956752 -199822.48604613 entropy T*S EENTRO = 0.14278975 eigenvalues EBANDS = -27923.45126196 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75525015 eV energy without entropy = -1495.89803989 energy(sigma->0) = -1495.79094758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- POTLOK: cpu time 0.3957: real time 0.3956 SETDIJ: cpu time 1.6385: real time 1.6377 EDDIAG: cpu time 40.0481: real time 40.0328 RMM-DIIS: cpu time 84.5615: real time 84.5238 ORTHCH: cpu time 11.2661: real time 11.2673 DOS: cpu time 0.0623: real time 0.0623 CHARGE: cpu time 9.5290: real time 9.5232 MIXING: cpu time 0.0652: real time 0.0652 -------------------------------------------- LOOP: cpu time 147.5664: real time 147.5079 eigenvalue-minimisations : 18896 total energy-change (2. order) :-0.4425267E-05 (-0.2219308E-05) number of electron 1920.0000048 magnetization augmentation part 904.6663696 magnetization Broyden mixing: rms(total) = 0.21690E-02 rms(broyden)= 0.21685E-02 rms(prec ) = 0.30703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7830 1.5749 1.5749 0.3189 0.2398 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18237187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58001986 PAW double counting = 199270.38689098 -199822.47301067 entropy T*S EENTRO = 0.14280800 eigenvalues EBANDS = -27923.45175643 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75525457 eV energy without entropy = -1495.89806257 energy(sigma->0) = -1495.79095657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- POTLOK: cpu time 0.3891: real time 0.3888 SETDIJ: cpu time 1.6399: real time 1.6391 EDDIAG: cpu time 39.7630: real time 39.7481 RMM-DIIS: cpu time 74.8948: real time 74.8622 ORTHCH: cpu time 11.2647: real time 11.2652 DOS: cpu time 0.0660: real time 0.0660 CHARGE: cpu time 9.5668: real time 9.5611 MIXING: cpu time 0.0711: real time 0.0711 -------------------------------------------- LOOP: cpu time 137.6552: real time 137.6015 eigenvalue-minimisations : 16804 total energy-change (2. order) : 0.5211798E-05 (-0.1642219E-05) number of electron 1920.0000048 magnetization augmentation part 904.6663857 magnetization Broyden mixing: rms(total) = 0.82945E-03 rms(broyden)= 0.82811E-03 rms(prec ) = 0.11948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7706 1.6613 1.6613 0.5973 0.2920 0.2213 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18270275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57999362 PAW double counting = 199270.37008190 -199822.45580559 entropy T*S EENTRO = 0.14277357 eigenvalues EBANDS = -27923.45175567 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75524936 eV energy without entropy = -1495.89802293 energy(sigma->0) = -1495.79094275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- POTLOK: cpu time 0.3922: real time 0.3921 SETDIJ: cpu time 1.6469: real time 1.6461 EDDIAG: cpu time 39.7413: real time 39.7250 RMM-DIIS: cpu time 80.0377: real time 80.0008 ORTHCH: cpu time 11.2449: real time 11.2456 DOS: cpu time 0.0655: real time 0.0655 CHARGE: cpu time 9.5488: real time 9.5427 MIXING: cpu time 0.0709: real time 0.0709 -------------------------------------------- LOOP: cpu time 142.7483: real time 142.6887 eigenvalue-minimisations : 17950 total energy-change (2. order) :-0.4896428E-06 (-0.1565771E-05) number of electron 1920.0000048 magnetization augmentation part 904.6663901 magnetization Broyden mixing: rms(total) = 0.90103E-03 rms(broyden)= 0.89981E-03 rms(prec ) = 0.11766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7492 1.9808 1.1617 1.1617 0.2719 0.2719 0.2143 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18247614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.57999851 PAW double counting = 199270.36410545 -199822.44967309 entropy T*S EENTRO = 0.14277876 eigenvalues EBANDS = -27923.45214890 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75524985 eV energy without entropy = -1495.89802861 energy(sigma->0) = -1495.79094454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- POTLOK: cpu time 0.4027: real time 0.4026 SETDIJ: cpu time 1.6487: real time 1.6478 EDDIAG: cpu time 39.8722: real time 39.8567 RMM-DIIS: cpu time 55.0901: real time 55.0659 ORTHCH: cpu time 11.3008: real time 11.3029 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.5488: real time 9.5430 MIXING: cpu time 0.0728: real time 0.0728 -------------------------------------------- LOOP: cpu time 118.0018: real time 117.9575 eigenvalue-minimisations : 12186 total energy-change (2. order) : 0.1380977E-05 (-0.1462147E-06) number of electron 1920.0000048 magnetization augmentation part 904.6663874 magnetization Broyden mixing: rms(total) = 0.49548E-03 rms(broyden)= 0.49329E-03 rms(prec ) = 0.58144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 2.0271 1.1700 1.1700 0.2909 0.2909 0.2422 0.2089 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18276617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58001086 PAW double counting = 199270.36224147 -199822.44772115 entropy T*S EENTRO = 0.14278539 eigenvalues EBANDS = -27923.45196443 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75524847 eV energy without entropy = -1495.89803386 energy(sigma->0) = -1495.79094482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- POTLOK: cpu time 0.3958: real time 0.3957 SETDIJ: cpu time 1.6469: real time 1.6460 EDDIAG: cpu time 39.9097: real time 39.8935 RMM-DIIS: cpu time 48.6898: real time 48.6679 ORTHCH: cpu time 11.3639: real time 11.3649 DOS: cpu time 0.0652: real time 0.0652 -------------------------------------------- LOOP: cpu time 102.0714: real time 102.0331 eigenvalue-minimisations : 10768 total energy-change (2. order) : 0.3216846E-06 (-0.7153464E-07) number of electron 1920.0000048 magnetization augmentation part 904.6663874 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.50474407 -Hartree energ DENC = -37695.18299723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58001509 PAW double counting = 199270.36285586 -199822.44831813 entropy T*S EENTRO = 0.14278179 eigenvalues EBANDS = -27923.45175110 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75524815 eV energy without entropy = -1495.89802994 energy(sigma->0) = -1495.79094360 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the 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0.978E-04 -.520E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 27.95924 1.72428 20.37864 0.000350 -0.000445 0.001174 60.56811 0.50331 5.08732 -0.001315 -0.000150 -0.000372 65.21977 0.73193 10.18709 0.001114 0.000484 0.000279 69.86711 3.86902 15.29190 0.000715 0.000355 -0.000514 32.61710 1.86500 20.37841 -0.000000 -0.000262 0.000582 9.33015 0.53989 5.09670 0.000270 -0.000490 0.000462 69.88224 0.81418 10.20809 -0.000176 0.001474 0.000412 74.52740 1.14416 15.29424 -0.000054 0.001251 -0.001168 37.26842 1.89556 20.38368 -0.000484 -0.000360 -0.000529 13.99733 0.47907 5.08884 -0.000045 0.000056 -0.001198 18.65038 1.01519 10.17114 -0.002533 -0.001047 0.000287 23.29979 1.44702 15.26649 0.000848 -0.000228 0.000991 41.91947 1.81274 20.38333 -0.000298 -0.000055 -0.001292 18.63331 3.12367 5.01891 -0.000203 -0.001509 -0.001009 23.17457 1.36522 10.14520 -0.000300 0.002207 -0.000749 27.94873 1.73200 15.29802 0.000917 -0.001599 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1.76947 10.17056 -0.003143 0.000837 0.000692 51.24923 1.33743 15.26673 0.000770 0.000318 0.001223 69.86922 3.88539 20.38204 -0.000599 0.000554 -0.001454 46.58168 2.57315 5.01900 0.000274 0.001859 -0.001196 51.12318 1.41778 10.14651 -0.000879 -0.002272 -0.000905 55.89812 3.96822 15.29636 0.000596 0.001861 0.000137 74.53005 4.09178 20.37236 -0.000476 0.001588 -0.001002 51.22655 3.01844 5.01288 -0.001577 0.001027 0.000083 55.90048 3.58194 10.11220 0.001157 -0.001697 -0.000066 60.55167 3.80416 15.27594 0.000052 0.001248 -0.000594 79.19531 1.47984 20.36323 -0.000335 0.000110 -0.000083 55.90367 0.37638 5.06906 -0.000712 -0.001354 -0.000958 60.54404 3.62222 10.18547 0.000397 -0.000603 -0.000432 65.20948 3.78380 15.28238 0.000516 0.000347 -0.001036 2.33907 1.80424 0.85194 0.000531 -0.000709 0.000872 62.89796 1.97018 5.95680 -0.000324 -0.000243 0.000894 67.55127 2.19118 11.05366 -0.000444 0.000235 0.000636 72.19350 2.47818 16.16121 0.000269 0.000326 -0.000285 6.99349 1.89003 0.85974 0.000254 -0.000585 0.000824 11.66714 1.95553 5.96030 -0.000660 -0.000668 -0.000155 16.32743 2.29791 11.08160 0.000709 -0.000235 0.000232 76.86514 2.72901 16.18089 0.001087 -0.000402 0.000911 11.64513 1.86436 0.86391 -0.000430 -0.000367 0.000216 16.34587 1.75700 5.94315 0.001666 -0.001489 0.000903 20.94959 2.64109 11.22866 -0.001314 -0.000707 -0.000084 25.62674 3.08505 16.18248 -0.000064 -0.001700 0.001829 16.29906 1.71455 0.85367 -0.000450 -0.001429 -0.001544 20.91373 1.41656 6.01436 0.002060 0.002273 -0.000279 25.72535 3.67092 11.03621 -0.001664 0.000560 0.000416 30.27941 3.31406 16.15162 0.001117 -0.001389 0.000968 20.96034 1.46231 0.87157 -0.001309 0.000156 -0.000172 25.63644 1.08723 5.93235 -0.000776 -0.001717 -0.001418 30.27242 3.59826 11.05508 0.001082 0.002062 0.001197 34.93247 3.39164 16.14570 0.000934 -0.000388 0.000806 25.62652 1.17318 0.85563 0.000084 0.001293 0.001143 30.29104 0.89708 5.94385 -0.000193 0.001318 0.000088 34.93241 3.55360 11.04785 0.001653 0.000386 0.001027 39.58800 3.35785 16.15283 -0.000590 -0.000728 0.000004 30.28939 0.97966 0.85035 0.000574 0.000587 0.001202 34.94633 0.81241 5.95672 -0.000121 0.000159 0.000910 39.60012 3.50958 11.05467 -0.000627 -0.000889 0.001083 44.24279 3.22160 16.16234 0.000500 -0.000588 -0.000587 34.94317 0.89371 0.85823 -0.000286 0.000494 0.000860 39.61543 0.82679 5.96002 -0.000740 0.000580 -0.000315 44.27681 3.40191 11.08201 0.000929 -0.000235 0.000987 48.91434 2.96905 16.18092 0.001291 0.000518 0.001313 39.59458 0.91907 0.86278 -0.000177 0.000516 -0.000237 44.29307 1.02423 5.94238 0.001181 0.001616 0.001086 48.89805 3.05788 11.22954 -0.001108 0.001294 0.000419 53.57669 2.61501 16.18150 0.000221 0.001619 0.001247 44.24845 1.06874 0.85276 -0.000670 0.001307 -0.001409 48.86378 1.36669 6.01465 0.001832 -0.002170 -0.000408 53.67428 2.02869 11.03472 -0.001259 -0.000762 0.000226 58.22893 2.38746 16.14999 0.000859 0.000870 0.000802 48.90992 1.32013 0.87195 -0.001036 -0.000030 -0.000731 53.58612 1.69533 5.93345 -0.001068 0.001834 -0.001269 58.22290 2.10056 11.05350 0.000650 -0.002050 0.000411 62.88233 2.30957 16.14422 0.000569 0.000821 0.000614 53.57638 1.61002 0.85649 0.000131 -0.001277 0.001334 58.24132 1.88492 5.94358 -0.000526 -0.000529 0.000524 62.88295 2.14633 11.04689 0.001705 -0.000493 0.000530 67.53820 2.34338 16.15134 -0.000669 0.000454 -0.000041 4.66715 1.89723 2.53882 0.001094 -0.000185 -0.000003 65.22323 2.09393 7.64358 -0.001305 0.000375 -0.000728 69.86498 2.35536 12.74613 0.000871 0.000642 -0.000188 74.53022 2.63022 17.83352 -0.000326 0.001539 -0.001418 9.32319 1.93161 2.54638 -0.000961 -0.000858 -0.000810 13.98261 2.13955 7.63619 -0.000640 0.001905 -0.000740 18.61949 2.54463 12.75674 0.001118 -0.001493 0.001231 79.19655 2.92042 17.81825 0.001085 -0.000232 0.000537 13.97652 1.85443 2.53959 -0.000403 -0.001359 -0.000806 18.53178 2.21220 7.65536 0.001152 0.000431 -0.000482 23.34216 2.87352 12.67505 -0.002320 0.002353 0.000353 27.95718 3.17204 17.83706 0.000500 -0.001522 0.001904 18.62868 1.62736 2.50799 0.000569 -0.002054 -0.001048 23.30678 1.18557 7.45984 0.001435 -0.000938 -0.000216 27.91143 3.21552 12.74795 -0.001373 -0.001436 -0.001381 32.61084 3.32256 17.82745 0.000694 -0.000743 0.000397 23.29134 1.27383 2.50823 -0.001720 -0.000811 -0.001188 27.92751 0.84271 7.60690 -0.000728 -0.000052 -0.000643 32.58888 3.41617 12.73004 0.000560 -0.000842 -0.000278 37.26203 3.34846 17.83244 -0.000373 -0.000590 -0.000963 27.96240 1.02160 2.52703 -0.000757 0.000765 0.000194 32.60430 0.73440 7.63547 0.000584 0.000606 -0.001128 37.25807 3.43051 12.73373 0.000231 -0.000154 -0.001015 41.91572 3.26307 17.83909 -0.000052 -0.000913 -0.000729 32.61681 0.88501 2.53723 0.000992 0.000563 -0.000282 37.27190 0.69015 7.64239 -0.001672 -0.000561 -0.000558 41.91359 3.34615 12.74576 0.000527 -0.001089 0.000028 46.57911 3.06902 17.83374 -0.000049 -0.001113 -0.001030 37.27254 0.85101 2.54476 -0.001121 0.000590 -0.000468 41.93192 0.64652 7.63447 -0.000786 -0.002609 -0.000683 46.56810 3.15650 12.75737 0.000930 0.001150 0.001198 51.24529 2.77981 17.81784 0.000691 0.000126 0.000278 41.92598 0.92770 2.53826 -0.000702 0.001407 -0.001334 46.48122 0.57305 7.65432 0.001114 -0.000759 -0.000506 51.29138 2.82610 12.67530 -0.002392 -0.002515 0.000050 55.90647 2.52781 17.83566 0.000662 0.001434 0.001715 46.57859 1.15510 2.50794 0.000056 0.001896 -0.001157 51.25619 1.59852 7.46132 0.001193 0.001252 -0.000314 55.85938 2.48536 12.74682 -0.001702 0.001833 -0.000966 60.56044 2.37772 17.82610 0.000289 0.000379 -0.000134 51.24152 1.51094 2.50908 -0.001208 0.001086 -0.000806 55.87836 1.94228 7.60837 -0.001590 0.000158 -0.000607 60.53813 2.28567 12.72968 0.000560 0.000645 0.000149 65.21192 2.35154 17.83102 -0.000274 0.000468 -0.000814 55.91301 1.76199 2.52858 -0.000590 -0.000145 0.000331 60.55531 2.04863 7.63628 0.000121 -0.000157 -0.000791 65.20820 2.27043 12.73381 0.000144 0.000478 -0.001026 69.86636 2.43648 17.83798 -0.000497 0.000730 -0.001345 6.99584 0.45731 3.40823 -0.000561 -0.000565 0.000661 11.66127 0.61777 8.50433 -0.000257 0.001146 0.001045 72.20281 3.86367 13.62087 0.000778 0.001151 0.000820 76.86169 4.21818 18.71583 0.000095 0.000011 0.000324 11.65389 0.43721 3.41409 0.000119 -0.000824 0.000585 16.30531 0.65831 8.57727 -0.001501 0.001735 0.000428 20.97937 1.22120 13.67700 0.001147 -0.000820 -0.000158 81.52694 1.60639 18.70678 0.000317 -0.001143 0.000851 16.30739 0.27400 3.39327 -0.000724 -0.001946 0.000026 21.08227 2.82462 8.54332 0.000791 0.002438 0.001042 25.62388 1.66673 13.67187 -0.000246 -0.001743 0.000662 30.28678 1.81389 18.69669 0.000320 -0.000689 0.001942 20.95616 2.90514 3.42251 -0.000393 -0.000348 -0.000830 25.60427 2.47465 8.51949 0.003096 -0.000785 -0.000888 30.25943 1.93894 13.60267 -0.000280 0.000403 0.001171 34.93779 1.89695 18.69767 0.000451 -0.000396 0.000454 25.62929 2.60229 3.39541 0.000480 0.001122 0.000156 30.27360 2.27257 8.48198 0.000486 0.001205 0.000133 34.92569 2.00003 13.59523 -0.000055 -0.000006 -0.000408 39.58883 1.86706 18.70224 -0.000187 -0.000499 -0.000129 30.28872 2.41095 3.39713 -0.000275 0.000376 0.000764 34.93580 2.19045 8.50417 -0.000498 0.000460 -0.000093 39.58784 1.96372 13.60399 0.000895 -0.000004 0.000336 44.24668 1.72563 18.70097 -0.000624 -0.000699 -0.000929 34.94527 2.32514 3.40725 -0.000132 0.000294 0.000824 39.61146 2.16619 8.50460 -0.000793 -0.001119 0.000998 44.25120 1.83613 13.62174 0.000597 -0.001760 0.000716 48.91112 1.47964 18.71576 0.000036 -0.000095 0.000402 39.60297 2.34543 3.41319 0.000120 0.001040 0.000333 44.25533 2.12679 8.57700 -0.001306 -0.002218 0.000145 48.92850 1.56154 13.67711 0.001585 0.000936 0.000031 53.57597 4.09298 18.70579 0.000685 0.001179 0.000889 44.25652 2.50858 3.39244 -0.000360 0.002046 -0.001342 49.03146 2.87495 8.54433 0.000142 -0.002505 0.000680 53.57223 1.11859 13.67084 -0.000378 0.001680 0.000513 58.23639 3.88723 18.69502 0.000318 -0.000126 0.001774 48.90573 2.79343 3.42347 -0.000981 0.000234 -0.000912 53.55522 3.22490 8.51890 0.002643 0.001384 -0.000699 58.20813 3.76263 13.60105 -0.000250 -0.000641 0.001006 62.88729 3.80377 18.69607 0.000703 0.000344 0.000347 53.57916 3.09588 3.39595 0.000520 -0.001090 0.000218 58.22443 3.42575 8.48151 -0.000041 -0.001180 -0.000150 62.87505 3.70103 13.59376 0.000490 0.000213 -0.000418 67.53883 3.83369 18.70085 -0.000454 0.000181 -0.000190 58.23916 0.37151 3.39785 -0.000643 -0.000563 0.000858 62.88662 3.50807 8.50344 -0.001023 -0.000145 0.000014 67.53817 3.73682 13.60264 0.000942 0.000105 0.000620 72.19691 3.97384 18.70000 -0.000053 0.000634 -0.001191 ----------------------------------------------------------------------------------- total drift: 0.001842 -0.001161 -0.005150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75524815 eV energy without entropy= -1495.89802994 energy(sigma->0) = -1495.79094360 d Force = 0.8252573E-04[ 0.625E-04, 0.103E-03] d Energy = 0.7846215E-04 0.406E-05 d Force =-0.1048347E+00[-0.106E+00,-0.104E+00] d Ewald =-0.1048387E+00 0.402E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0806: real time 2.0796 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000078 1 .order -0.000083 -0.000103 -0.000062 (g-gl).g = 0.325E-04 g.g = 0.501E-04 gl.gl = 0.503E-04 g(Force) = 0.501E-04 g(Stress)= 0.000E+00 ortho = 0.137E-05 gamma = 0.64563 trial = 2.01296 opt step = 5.14703 (harmonic = 5.14703) maximal distance =0.00247490 next E = -1495.755301 (d E = -0.00013) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6732: real time 0.6902 FEWALD: cpu time 0.0168: real time 0.0168 real space projection operators: total allocation : 316224.56 KBytes max/ min on nodes : 4954.50 4928.34 ORTHCH: cpu time 23.9235: real time 23.9189 LOOP+: cpu time 1717.8927: real time 1717.2385 --------------------------------------- Iteration 18( 1) --------------------------------------- POTLOK: cpu time 0.3938: real time 0.4563 SETDIJ: cpu time 1.6593: real time 1.6584 EDDAV: cpu time 211.4856: real time 211.3922 DOS: cpu time 0.0635: real time 0.0635 CHARGE: cpu time 9.5539: real time 9.5480 MIXING: cpu time 0.0604: real time 0.0604 -------------------------------------------- LOOP: cpu time 223.2167: real time 223.1791 eigenvalue-minimisations : 18567 total energy-change (2. order) : 0.4349255E-02 (-0.4299286E-01) number of electron 1920.0000048 magnetization augmentation part 904.6668866 magnetization Broyden mixing: rms(total) = 0.12112E-01 rms(broyden)= 0.12111E-01 rms(prec ) = 0.12425E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.34431488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58045671 PAW double counting = 199270.36343991 -199822.44889495 entropy T*S EENTRO = 0.14283151 eigenvalues EBANDS = -27923.45485606 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75089921 eV energy without entropy = -1495.89373072 energy(sigma->0) = -1495.78660709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- POTLOK: cpu time 0.4130: real time 0.4129 SETDIJ: cpu time 1.6507: real time 1.6499 EDDIAG: cpu time 39.9781: real time 39.9620 RMM-DIIS: cpu time 83.0800: real time 83.0416 ORTHCH: cpu time 11.3200: real time 11.3203 DOS: cpu time 0.0641: real time 0.0640 CHARGE: cpu time 9.5106: real time 9.5045 MIXING: cpu time 0.0584: real time 0.0583 -------------------------------------------- LOOP: cpu time 146.0748: real time 146.0135 eigenvalue-minimisations : 18767 total energy-change (2. order) :-0.4820113E-02 (-0.4989177E-02) number of electron 1920.0000048 magnetization augmentation part 904.6666620 magnetization Broyden mixing: rms(total) = 0.74999E-02 rms(broyden)= 0.74996E-02 rms(prec ) = 0.92175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 0.7501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35594352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58102355 PAW double counting = 199270.74583265 -199822.82925488 entropy T*S EENTRO = 0.14282761 eigenvalues EBANDS = -27923.45064329 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75571933 eV energy without entropy = -1495.89854694 energy(sigma->0) = -1495.79142623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- POTLOK: cpu time 0.3954: real time 0.3952 SETDIJ: cpu time 1.6540: real time 1.6531 EDDIAG: cpu time 40.6034: real time 40.5872 RMM-DIIS: cpu time 116.2368: real time 116.1855 ORTHCH: cpu time 11.3691: real time 11.3692 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.5170: real time 9.5111 MIXING: cpu time 0.0582: real time 0.0582 -------------------------------------------- LOOP: cpu time 179.8990: real time 179.8248 eigenvalue-minimisations : 26178 total energy-change (2. order) : 0.1744238E-03 (-0.5034333E-03) number of electron 1920.0000048 magnetization augmentation part 904.6664131 magnetization Broyden mixing: rms(total) = 0.11253E-01 rms(broyden)= 0.11252E-01 rms(prec ) = 0.15406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5518 0.8461 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35558941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58116592 PAW double counting = 199270.73627676 -199822.81868127 entropy T*S EENTRO = 0.14287436 eigenvalues EBANDS = -27923.45202981 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75554490 eV energy without entropy = -1495.89841926 energy(sigma->0) = -1495.79126349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- POTLOK: cpu time 0.3947: real time 0.3945 SETDIJ: cpu time 1.6523: real time 1.6515 EDDIAG: cpu time 39.9931: real time 39.9774 RMM-DIIS: cpu time 88.2549: real time 88.2162 ORTHCH: cpu time 11.3345: real time 11.3364 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.5189: real time 9.5130 MIXING: cpu time 0.0669: real time 0.0668 -------------------------------------------- LOOP: cpu time 151.2816: real time 151.2221 eigenvalue-minimisations : 19973 total energy-change (2. order) : 0.2256958E-03 (-0.2385540E-04) number of electron 1920.0000048 magnetization augmentation part 904.6665613 magnetization Broyden mixing: rms(total) = 0.46707E-02 rms(broyden)= 0.46703E-02 rms(prec ) = 0.54347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4826 0.6119 0.6119 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35732337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58105536 PAW double counting = 199270.71801784 -199822.79998863 entropy T*S EENTRO = 0.14280360 eigenvalues EBANDS = -27923.45032255 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75531921 eV energy without entropy = -1495.89812281 energy(sigma->0) = -1495.79102011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- POTLOK: cpu time 0.4060: real time 0.4059 SETDIJ: cpu time 1.9040: real time 1.9032 EDDIAG: cpu time 41.1533: real time 41.1372 RMM-DIIS: cpu time 100.3034: real time 100.2616 ORTHCH: cpu time 11.3413: real time 11.3433 DOS: cpu time 0.0658: real time 0.0658 CHARGE: cpu time 9.5263: real time 9.5203 MIXING: cpu time 0.0634: real time 0.0633 -------------------------------------------- LOOP: cpu time 164.7633: real time 164.7006 eigenvalue-minimisations : 22411 total energy-change (2. order) : 0.1116827E-04 (-0.1543994E-04) number of electron 1920.0000048 magnetization augmentation part 904.6665535 magnetization Broyden mixing: rms(total) = 0.35167E-02 rms(broyden)= 0.35163E-02 rms(prec ) = 0.39161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7391 1.2288 1.2288 0.2914 0.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35642755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58104942 PAW double counting = 199270.70122947 -199822.78299823 entropy T*S EENTRO = 0.14283067 eigenvalues EBANDS = -27923.45143037 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75530804 eV energy without entropy = -1495.89813871 energy(sigma->0) = -1495.79101571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- POTLOK: cpu time 0.3870: real time 0.3869 SETDIJ: cpu time 1.6456: real time 1.6448 EDDIAG: cpu time 39.8087: real time 39.7932 RMM-DIIS: cpu time 87.7814: real time 87.7422 ORTHCH: cpu time 11.2808: real time 11.2812 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.5923: real time 9.5863 MIXING: cpu time 0.0649: real time 0.0649 -------------------------------------------- LOOP: cpu time 150.6260: real time 150.5648 eigenvalue-minimisations : 19752 total energy-change (2. order) :-0.1052866E-04 (-0.5173396E-05) number of electron 1920.0000048 magnetization augmentation part 904.6665381 magnetization Broyden mixing: rms(total) = 0.34614E-02 rms(broyden)= 0.34610E-02 rms(prec ) = 0.48628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 1.5643 1.5643 0.3134 0.2308 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35571638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58102687 PAW double counting = 199270.66309107 -199822.74435115 entropy T*S EENTRO = 0.14286547 eigenvalues EBANDS = -27923.45267300 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75531857 eV energy without entropy = -1495.89818404 energy(sigma->0) = -1495.79103494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- POTLOK: cpu time 0.3886: real time 0.3885 SETDIJ: cpu time 1.6485: real time 1.6477 EDDIAG: cpu time 39.8657: real time 39.8493 RMM-DIIS: cpu time 92.1539: real time 92.1172 ORTHCH: cpu time 11.3413: real time 11.3423 DOS: cpu time 0.0657: real time 0.0657 CHARGE: cpu time 9.5342: real time 9.5281 MIXING: cpu time 0.0722: real time 0.0722 -------------------------------------------- LOOP: cpu time 155.0701: real time 155.0110 eigenvalue-minimisations : 20779 total energy-change (2. order) : 0.1184372E-04 (-0.4472868E-05) number of electron 1920.0000048 magnetization augmentation part 904.6665706 magnetization Broyden mixing: rms(total) = 0.13280E-02 rms(broyden)= 0.13271E-02 rms(prec ) = 0.18191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7676 1.6634 1.6634 0.5856 0.2897 0.2172 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35610188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58096123 PAW double counting = 199270.60624420 -199822.68681620 entropy T*S EENTRO = 0.14281462 eigenvalues EBANDS = -27923.45284724 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75530672 eV energy without entropy = -1495.89812134 energy(sigma->0) = -1495.79101038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- POTLOK: cpu time 0.3929: real time 0.3928 SETDIJ: cpu time 1.6485: real time 1.6477 EDDIAG: cpu time 39.8478: real time 39.8317 RMM-DIIS: cpu time 80.8458: real time 80.8103 ORTHCH: cpu time 11.3859: real time 11.3877 DOS: cpu time 0.0660: real time 0.0660 CHARGE: cpu time 10.3932: real time 10.3873 MIXING: cpu time 0.0744: real time 0.0744 -------------------------------------------- LOOP: cpu time 144.6544: real time 144.5979 eigenvalue-minimisations : 18177 total energy-change (2. order) :-0.9675277E-06 (-0.3915902E-05) number of electron 1920.0000048 magnetization augmentation part 904.6665755 magnetization Broyden mixing: rms(total) = 0.14001E-02 rms(broyden)= 0.13993E-02 rms(prec ) = 0.17854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7476 1.9643 1.1653 1.1653 0.2732 0.2732 0.2121 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35585748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58096567 PAW double counting = 199270.58683742 -199822.66714328 entropy T*S EENTRO = 0.14282018 eigenvalues EBANDS = -27923.45336875 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75530769 eV energy without entropy = -1495.89812787 energy(sigma->0) = -1495.79101274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 9) --------------------------------------- POTLOK: cpu time 0.4210: real time 0.4209 SETDIJ: cpu time 1.8360: real time 1.8353 EDDIAG: cpu time 43.6154: real time 43.5991 RMM-DIIS: cpu time 67.3628: real time 67.3323 ORTHCH: cpu time 11.3343: real time 11.3358 DOS: cpu time 0.0647: real time 0.0647 CHARGE: cpu time 9.5366: real time 9.5304 MIXING: cpu time 0.0697: real time 0.0696 -------------------------------------------- LOOP: cpu time 134.2405: real time 134.1881 eigenvalue-minimisations : 15023 total energy-change (2. order) : 0.3247638E-05 (-0.4671608E-06) number of electron 1920.0000048 magnetization augmentation part 904.6665744 magnetization Broyden mixing: rms(total) = 0.79249E-03 rms(broyden)= 0.79111E-03 rms(prec ) = 0.93076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 1.9986 1.1803 1.1803 0.2892 0.2892 0.2445 0.2080 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35620297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58098852 PAW double counting = 199270.58023295 -199822.66038965 entropy T*S EENTRO = 0.14283232 eigenvalues EBANDS = -27923.45320415 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75530444 eV energy without entropy = -1495.89813677 energy(sigma->0) = -1495.79101252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 10) --------------------------------------- POTLOK: cpu time 0.3891: real time 0.3890 SETDIJ: cpu time 1.6458: real time 1.6449 EDDIAG: cpu time 39.8157: real time 39.7999 RMM-DIIS: cpu time 55.9365: real time 55.9114 ORTHCH: cpu time 11.2740: real time 11.2750 DOS: cpu time 0.0656: real time 0.0655 -------------------------------------------- LOOP: cpu time 109.1267: real time 109.0858 eigenvalue-minimisations : 12414 total energy-change (2. order) : 0.8602801E-06 (-0.1636234E-06) number of electron 1920.0000048 magnetization augmentation part 904.6665744 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.33647108 -Hartree energ DENC = -37695.35663309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58099710 PAW double counting = 199270.58085165 -199822.66098069 entropy T*S EENTRO = 0.14282490 eigenvalues EBANDS = -27923.45280201 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75530358 eV energy without entropy = -1495.89812849 energy(sigma->0) = -1495.79100981 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0943 2 -51.0990 3 -51.0934 4 -51.0970 5 -51.1106 6 -51.1013 7 -51.0656 8 -51.0811 9 -51.1131 10 -51.0615 11 -51.0750 12 -51.0669 13 -51.1017 14 -50.9608 15 -51.0515 16 -51.0666 17 -51.0770 18 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-51.1082 102 -51.0520 103 -51.0702 104 -51.0834 105 -51.0930 106 -50.9145 107 -51.0510 108 -51.0885 109 -51.0653 110 -50.9195 111 -51.0061 112 -51.1081 113 -51.0608 114 -51.0409 115 -51.0799 116 -51.1123 117 -51.0890 118 -51.0868 119 -51.0992 120 -51.1023 121 -51.1077 122 -51.0913 123 -51.0883 124 -51.0825 125 -51.1093 126 -51.0532 127 -51.0692 128 -51.0826 129 -51.0937 130 -50.9160 131 -51.0500 132 -51.0882 133 -51.0664 134 -50.9214 135 -51.0051 136 -51.1081 137 -51.0612 138 -51.0401 139 -51.0793 140 -51.1128 141 -51.0883 142 -51.0864 143 -51.0993 144 -51.1033 145 -51.1077 146 -51.0818 147 -51.0751 148 -51.0787 149 -51.0984 150 -50.9608 151 -51.0552 152 -51.0780 153 -51.0665 154 -51.0509 155 -50.9614 156 -51.1024 157 -51.0665 158 -51.0761 159 -51.0614 160 -51.1137 161 -51.0800 162 -51.0658 163 -51.1021 164 -51.1106 165 -51.0966 166 -51.0934 167 -51.0992 168 -51.0946 169 -51.1077 170 -51.0831 171 -51.0751 172 -51.0785 173 -51.0984 174 -50.9620 175 -51.0545 176 -51.0768 177 -51.0671 178 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-0.000092 0.000528 65.21983 0.73216 10.18726 0.000971 -0.000042 -0.001032 69.86714 3.86934 15.29183 0.001367 0.000207 -0.001231 32.61712 1.86471 20.37847 0.000103 -0.000392 0.001329 9.33025 0.53969 5.09698 -0.000144 -0.000280 -0.000951 69.88254 0.81476 10.20839 -0.000688 0.001015 -0.000874 74.52749 1.14470 15.29371 0.000923 -0.000227 0.000893 37.26838 1.89525 20.38382 -0.000302 -0.000487 -0.001841 13.99716 0.47869 5.08881 0.001979 0.000369 -0.002514 18.65059 1.01577 10.17066 -0.000985 -0.002686 0.001580 23.30005 1.44656 15.26665 0.000110 0.000674 0.001333 41.91947 1.81252 20.38325 -0.000178 -0.000636 -0.001565 18.63333 3.12263 5.01800 -0.000844 -0.001252 0.000585 23.17526 1.36457 10.14497 -0.001297 0.002893 0.000570 27.94913 1.73129 15.29862 -0.000924 -0.001216 -0.001309 46.58004 1.60628 20.37247 -0.000741 -0.000731 -0.003460 23.27629 2.68179 5.01182 -0.000856 -0.000813 0.001626 27.95039 2.11950 10.11077 -0.001138 0.000302 0.000417 32.60194 1.89658 15.27699 0.001018 -0.001069 -0.000120 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0.000983 16.34613 1.75573 5.94305 0.001754 -0.000939 -0.001696 20.95024 2.64098 11.22821 -0.002562 -0.000523 0.003107 25.62678 3.08434 16.18331 0.001156 -0.002284 -0.000546 16.29918 1.71413 0.85335 -0.001848 -0.001645 -0.001831 20.91366 1.41628 6.01414 0.000599 0.001058 0.000415 25.72599 3.67162 11.03669 0.000580 0.001465 -0.000714 30.27957 3.31362 16.15199 0.001547 -0.001546 0.000423 20.96031 1.46209 0.87151 -0.000679 -0.000163 -0.000566 25.63611 1.08743 5.93220 -0.000602 -0.000368 0.001257 30.27262 3.59906 11.05551 0.000373 0.001789 -0.001527 34.93251 3.39133 16.14593 0.000799 -0.000617 -0.001111 25.62660 1.17349 0.85610 -0.000349 0.001454 -0.000481 30.29089 0.89757 5.94392 0.000409 0.001166 -0.000606 34.93250 3.55357 11.04794 0.001499 0.000460 0.000443 39.58795 3.35740 16.15273 -0.000331 -0.000426 0.000873 30.28940 0.97999 0.85066 0.001205 0.000247 -0.000232 34.94642 0.81263 5.95691 -0.000538 0.000136 0.000134 39.60031 3.50934 11.05478 -0.000731 -0.001197 0.000466 44.24278 3.22125 16.16225 0.000644 -0.001677 -0.001927 34.94322 0.89405 0.85837 -0.000298 0.000168 0.000225 39.61582 0.82725 5.95998 -0.001939 0.000709 0.000110 44.27731 3.40120 11.08222 -0.000216 -0.001608 0.000785 48.91452 2.96891 16.18114 0.000642 0.000585 -0.000819 39.59461 0.91937 0.86259 -0.000324 0.000489 0.000522 44.29336 1.02574 5.94222 0.001053 0.001003 -0.001337 48.89858 3.05783 11.22926 -0.002797 0.000875 0.003175 53.57674 2.61565 16.18219 0.000791 0.001978 -0.000257 44.24848 1.06917 0.85235 -0.001521 0.001660 -0.002132 48.86352 1.36712 6.01461 0.000400 -0.000514 -0.000202 53.67465 2.02824 11.03519 0.000473 -0.001664 -0.000617 58.22891 2.38781 16.15026 0.001904 0.001332 0.000312 48.90991 1.32036 0.87180 -0.000998 0.000421 -0.000856 53.58560 1.69526 5.93344 -0.000874 0.000461 0.000487 58.22295 2.09992 11.05381 -0.000007 -0.001626 -0.001641 62.88232 2.30982 16.14435 0.000401 0.001055 -0.001358 53.57635 1.60978 0.85691 0.000026 -0.001773 0.000076 58.24094 1.88459 5.94372 0.000624 -0.001099 -0.000844 62.88294 2.14627 11.04685 0.001611 -0.000052 0.000047 67.53813 2.34364 16.15115 -0.000457 0.000227 0.000925 4.66722 1.89697 2.53902 0.000482 -0.000283 -0.000936 65.22316 2.09396 7.64362 -0.001060 0.000327 -0.000002 69.86531 2.35569 12.74607 -0.000494 0.001101 0.000310 74.53028 2.63054 17.83299 -0.000412 0.002004 0.000062 9.32313 1.93136 2.54630 -0.000342 -0.001184 0.001157 13.98262 2.14021 7.63585 -0.000527 0.001603 0.001534 18.61995 2.54475 12.75677 0.000969 -0.000110 -0.001641 79.19662 2.92032 17.81834 0.000360 -0.000607 0.000911 13.97657 1.85401 2.53942 -0.001682 -0.001420 -0.000985 18.53131 2.21269 7.65486 -0.000587 0.001472 -0.000109 23.34233 2.87321 12.67519 -0.000743 0.000703 -0.000317 27.95717 3.17166 17.83756 0.001506 -0.001624 0.001408 18.62867 1.62659 2.50734 -0.000064 -0.002111 0.000584 23.30613 1.18564 7.46013 0.003250 -0.000487 -0.003327 27.91118 3.21418 12.74803 -0.001076 -0.000915 0.001469 32.61088 3.32220 17.82766 0.000237 -0.000647 -0.000501 23.29118 1.27386 2.50812 -0.001162 -0.000826 0.000018 27.92705 0.84347 7.60665 0.000381 0.001063 -0.000638 32.58848 3.41565 12.72996 0.002321 -0.000614 0.000684 37.26191 3.34802 17.83241 0.000880 -0.000296 -0.000632 27.96244 1.02201 2.52710 -0.000903 0.001076 0.001349 32.60415 0.73457 7.63540 0.000781 0.001074 -0.000750 37.25809 3.43017 12.73364 0.000266 0.000019 -0.000474 41.91585 3.26264 17.83894 -0.001390 -0.000798 -0.000273 32.61697 0.88540 2.53727 0.000529 -0.000067 -0.000142 37.27183 0.69005 7.64239 -0.001063 -0.000228 0.000078 41.91380 3.34566 12.74573 -0.000287 -0.001237 0.000579 46.57915 3.06865 17.83329 -0.000347 -0.001532 0.000802 37.27246 0.85127 2.54462 -0.000147 0.000679 0.001132 41.93183 0.64568 7.63411 -0.000235 -0.001958 0.001587 46.56845 3.15617 12.75746 0.000745 -0.000064 -0.001371 51.24531 2.77989 17.81794 0.000588 0.000521 0.000932 41.92594 0.92816 2.53788 -0.001817 0.001700 -0.000613 46.48064 0.57235 7.65380 -0.001369 -0.001715 0.000133 51.29132 2.82633 12.67548 -0.000434 -0.000921 -0.000420 55.90646 2.52822 17.83607 0.001239 0.001410 0.001546 46.57852 1.15592 2.50717 -0.000735 0.002403 0.000507 51.25551 1.59879 7.46163 0.001987 0.000916 -0.002678 55.85903 2.48668 12.74696 -0.001750 0.001089 0.001511 60.56043 2.37801 17.82622 0.000124 0.000426 -0.000671 51.24129 1.51113 2.50891 -0.000715 0.000921 0.001259 55.87767 1.94178 7.60815 -0.000135 -0.001091 0.000215 60.53772 2.28607 12.72967 0.002041 0.000854 0.000334 65.21174 2.35187 17.83093 0.001140 0.000228 -0.001032 55.91289 1.76186 2.52860 -0.000267 -0.001590 0.002248 60.55496 2.04854 7.63623 0.000786 -0.000767 -0.000158 65.20808 2.27066 12.73370 0.000992 0.000573 -0.000705 69.86644 2.43681 17.83760 -0.001840 0.000606 0.000014 6.99566 0.45698 3.40833 0.001235 -0.000435 0.001164 11.66134 0.61790 8.50424 0.000010 0.000955 0.002097 72.20315 3.86433 13.62064 0.000316 -0.000643 0.001989 76.86174 4.21827 18.71567 -0.000448 -0.000003 0.000921 11.65403 0.43685 3.41426 -0.000996 -0.000756 -0.000490 16.30487 0.65942 8.57773 0.000482 0.000171 0.000030 20.97974 1.22093 13.67697 0.000816 -0.000177 -0.000878 81.52689 1.60593 18.70687 0.000417 -0.000864 0.003755 16.30716 0.27327 3.39273 0.000528 -0.001659 0.001971 21.08176 2.82410 8.54344 0.001562 0.002896 -0.000348 25.62401 1.66554 13.67272 0.000059 -0.000747 0.000145 30.28679 1.81361 18.69679 0.000339 -0.001089 0.003143 20.95602 2.90464 3.42236 0.000129 0.000444 -0.001298 25.60422 2.47540 8.51971 0.001248 -0.002409 -0.001447 30.25965 1.93853 13.60278 -0.002140 0.000722 0.002656 34.93781 1.89658 18.69767 0.000673 -0.000442 0.001664 25.62932 2.60285 3.39575 -0.000723 -0.000196 -0.001593 30.27341 2.27324 8.48164 0.001285 0.000919 0.001767 34.92565 1.99981 13.59512 -0.000337 -0.000115 0.000729 39.58885 1.86673 18.70227 -0.000659 -0.000968 -0.000762 30.28877 2.41128 3.39721 -0.000486 0.000665 0.001012 34.93578 2.19067 8.50414 -0.000699 0.000016 0.000703 39.58781 1.96345 13.60406 0.001432 -0.000409 -0.000328 44.24650 1.72519 18.70065 0.000888 -0.000389 0.000012 34.94523 2.32543 3.40745 0.000857 0.000455 0.000592 39.61152 2.16609 8.50459 -0.000427 -0.001527 0.001521 44.25144 1.83530 13.62159 0.000207 0.000008 0.001777 48.91117 1.47942 18.71566 -0.000735 0.000158 0.001201 39.60312 2.34585 3.41324 -0.000847 0.000864 -0.000545 44.25484 2.12553 8.57751 0.000375 -0.000890 -0.000239 48.92885 1.56162 13.67725 0.000831 0.000308 -0.000553 53.57603 4.09335 18.70588 0.000459 0.001146 0.003430 44.25629 2.50938 3.39172 0.000576 0.001830 0.001017 49.03063 2.87568 8.54457 0.001716 -0.003062 -0.000625 53.57216 1.11968 13.67169 0.000362 0.000914 -0.000665 58.23640 3.88743 18.69507 0.000526 0.000349 0.003072 48.90544 2.79406 3.42330 0.000199 -0.001002 -0.001046 53.55493 3.22446 8.51917 0.001290 0.002555 -0.000775 58.20822 3.76305 13.60109 -0.001983 -0.001097 0.002508 62.88737 3.80402 18.69597 0.000108 0.000619 0.001825 53.57914 3.09541 3.39637 -0.001224 0.000807 -0.001498 58.22412 3.42518 8.48111 0.000005 -0.000721 0.001786 62.87498 3.70126 13.59354 0.000187 -0.000129 0.000770 67.53878 3.83392 18.70079 -0.000360 0.000628 -0.000987 58.23910 0.37115 3.39787 -0.001425 0.000105 0.001572 62.88648 3.50788 8.50328 -0.000931 0.000047 0.001320 67.53813 3.73702 13.60268 0.001630 0.000241 -0.000662 72.19680 3.97423 18.69951 0.000806 0.000193 0.000153 ----------------------------------------------------------------------------------- total drift: 0.001863 -0.000904 -0.005914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75530358 eV energy without entropy= -1495.89812849 energy(sigma->0) = -1495.79100981 d Force = 0.5420069E-04[ 0.111E-04, 0.973E-04] d Energy = 0.5543570E-04-0.124E-05 d Force =-0.1682727E+00[-0.171E+00,-0.165E+00] d Ewald =-0.1682730E+00 0.253E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0846: real time 2.0837 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6752: real time 1.2171 FEWALD: cpu time 0.0179: real time 0.0178 real space projection operators: total allocation : 316223.02 KBytes max/ min on nodes : 4954.22 4928.62 ORTHCH: cpu time 26.4226: real time 26.4185 LOOP+: cpu time 1776.4004: real time 1776.2881 --------------------------------------- Iteration 19( 1) --------------------------------------- POTLOK: cpu time 0.4115: real time 0.4280 SETDIJ: cpu time 1.7985: real time 1.7975 EDDAV: cpu time 227.9006: real time 227.8771 DOS: cpu time 0.0566: real time 0.0566 CHARGE: cpu time 11.1436: real time 11.1430 MIXING: cpu time 0.0578: real time 0.0578 -------------------------------------------- LOOP: cpu time 241.3690: real time 241.3603 eigenvalue-minimisations : 18702 total energy-change (2. order) : 0.2172123E-02 (-0.2192214E-01) number of electron 1920.0000048 magnetization augmentation part 904.6667462 magnetization Broyden mixing: rms(total) = 0.87321E-02 rms(broyden)= 0.87317E-02 rms(prec ) = 0.89682E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.59397811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58165561 PAW double counting = 199270.58221145 -199822.66231807 entropy T*S EENTRO = 0.14295764 eigenvalues EBANDS = -27923.46132415 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75313232 eV energy without entropy = -1495.89608996 energy(sigma->0) = -1495.78887173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- POTLOK: cpu time 0.3919: real time 0.4035 SETDIJ: cpu time 1.6349: real time 1.6882 EDDIAG: cpu time 39.8422: real time 39.8340 RMM-DIIS: cpu time 83.0489: real time 83.0122 ORTHCH: cpu time 11.3188: real time 11.3207 DOS: cpu time 0.0666: real time 0.0666 CHARGE: cpu time 9.5391: real time 9.5327 MIXING: cpu time 0.0593: real time 0.0593 -------------------------------------------- LOOP: cpu time 145.9016: real time 145.9172 eigenvalue-minimisations : 18756 total energy-change (2. order) :-0.2469138E-02 (-0.2552038E-02) number of electron 1920.0000048 magnetization augmentation part 904.6665974 magnetization Broyden mixing: rms(total) = 0.55248E-02 rms(broyden)= 0.55244E-02 rms(prec ) = 0.71286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 0.7453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.60280594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58181612 PAW double counting = 199270.84053926 -199822.92038754 entropy T*S EENTRO = 0.14283493 eigenvalues EBANDS = -27923.45526161 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75560146 eV energy without entropy = -1495.89843639 energy(sigma->0) = -1495.79131019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- POTLOK: cpu time 0.4086: real time 0.4084 SETDIJ: cpu time 1.7762: real time 1.7754 EDDIAG: cpu time 43.6468: real time 43.6315 RMM-DIIS: cpu time 129.0483: real time 128.9978 ORTHCH: cpu time 11.9837: real time 11.9851 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 11.3763: real time 11.3711 MIXING: cpu time 0.0628: real time 0.0628 -------------------------------------------- LOOP: cpu time 198.3689: real time 198.2982 eigenvalue-minimisations : 26029 total energy-change (2. order) : 0.8890024E-04 (-0.2555369E-03) number of electron 1920.0000048 magnetization augmentation part 904.6666202 magnetization Broyden mixing: rms(total) = 0.81324E-02 rms(broyden)= 0.81320E-02 rms(prec ) = 0.12126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5501 0.8517 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.59335283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58188247 PAW double counting = 199270.87224051 -199822.95180336 entropy T*S EENTRO = 0.14314644 eigenvalues EBANDS = -27923.46528912 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75551256 eV energy without entropy = -1495.89865900 energy(sigma->0) = -1495.79129917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- POTLOK: cpu time 0.3973: real time 0.3971 SETDIJ: cpu time 1.6464: real time 1.6456 EDDIAG: cpu time 39.7897: real time 39.7741 RMM-DIIS: cpu time 90.3473: real time 90.3064 ORTHCH: cpu time 11.3198: real time 11.3204 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5471: real time 9.5410 MIXING: cpu time 0.0650: real time 0.0650 -------------------------------------------- LOOP: cpu time 153.1775: real time 153.1147 eigenvalue-minimisations : 20358 total energy-change (2. order) : 0.1156056E-03 (-0.1045624E-04) number of electron 1920.0000048 magnetization augmentation part 904.6666532 magnetization Broyden mixing: rms(total) = 0.35090E-02 rms(broyden)= 0.35085E-02 rms(prec ) = 0.42741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4683 0.6788 0.5135 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.59952203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58180364 PAW double counting = 199270.87269696 -199822.95240982 entropy T*S EENTRO = 0.14286847 eigenvalues EBANDS = -27923.45849750 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75539695 eV energy without entropy = -1495.89826542 energy(sigma->0) = -1495.79111407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- POTLOK: cpu time 0.3930: real time 0.3929 SETDIJ: cpu time 1.6435: real time 1.6425 EDDIAG: cpu time 39.9322: real time 39.9174 RMM-DIIS: cpu time 95.9232: real time 95.8849 ORTHCH: cpu time 11.2878: real time 11.2892 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5107: real time 9.5046 MIXING: cpu time 0.0667: real time 0.0667 -------------------------------------------- LOOP: cpu time 158.8221: real time 158.7632 eigenvalue-minimisations : 21628 total energy-change (2. order) : 0.8016912E-05 (-0.8045518E-05) number of electron 1920.0000048 magnetization augmentation part 904.6666115 magnetization Broyden mixing: rms(total) = 0.24692E-02 rms(broyden)= 0.24687E-02 rms(prec ) = 0.27378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6928 1.1468 1.1468 0.2805 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.60088202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58183822 PAW double counting = 199270.88872506 -199822.96827343 entropy T*S EENTRO = 0.14293814 eigenvalues EBANDS = -27923.45739823 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75538894 eV energy without entropy = -1495.89832708 energy(sigma->0) = -1495.79112347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- POTLOK: cpu time 0.3927: real time 0.3926 SETDIJ: cpu time 1.6464: real time 1.6456 EDDIAG: cpu time 39.8175: real time 39.8019 RMM-DIIS: cpu time 83.1744: real time 83.1384 ORTHCH: cpu time 11.2773: real time 11.2787 DOS: cpu time 0.0654: real time 0.0654 CHARGE: cpu time 9.5468: real time 9.5404 MIXING: cpu time 0.0645: real time 0.0645 -------------------------------------------- LOOP: cpu time 145.9850: real time 145.9276 eigenvalue-minimisations : 18641 total energy-change (2. order) :-0.5342969E-05 (-0.3533115E-05) number of electron 1920.0000048 magnetization augmentation part 904.6665697 magnetization Broyden mixing: rms(total) = 0.24358E-02 rms(broyden)= 0.24353E-02 rms(prec ) = 0.31079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 1.5689 1.5689 0.3128 0.2384 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.60044413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58184770 PAW double counting = 199270.89398146 -199822.97341561 entropy T*S EENTRO = 0.14293661 eigenvalues EBANDS = -27923.45796363 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75539428 eV energy without entropy = -1495.89833089 energy(sigma->0) = -1495.79112843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- POTLOK: cpu time 0.4032: real time 0.4030 SETDIJ: cpu time 1.6500: real time 1.6490 EDDIAG: cpu time 39.9216: real time 39.9068 RMM-DIIS: cpu time 74.5462: real time 74.5137 ORTHCH: cpu time 11.2882: real time 11.2898 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5336: real time 9.5254 MIXING: cpu time 0.0675: real time 0.0675 -------------------------------------------- LOOP: cpu time 137.4752: real time 137.4200 eigenvalue-minimisations : 16663 total energy-change (2. order) : 0.5448936E-05 (-0.2114746E-05) number of electron 1920.0000048 magnetization augmentation part 904.6666226 magnetization Broyden mixing: rms(total) = 0.10080E-02 rms(broyden)= 0.10069E-02 rms(prec ) = 0.14378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7603 1.6619 1.6619 0.5363 0.2857 0.1899 0.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.60029843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58178794 PAW double counting = 199270.90046889 -199822.97979532 entropy T*S EENTRO = 0.14291474 eigenvalues EBANDS = -27923.45812997 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75538883 eV energy without entropy = -1495.89830357 energy(sigma->0) = -1495.79111752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- POTLOK: cpu time 0.3891: real time 0.3890 SETDIJ: cpu time 1.6472: real time 1.6465 EDDIAG: cpu time 39.7902: real time 39.7747 RMM-DIIS: cpu time 80.4649: real time 80.4274 ORTHCH: cpu time 11.2872: real time 11.2880 DOS: cpu time 0.0644: real time 0.0644 CHARGE: cpu time 9.5144: real time 9.5086 MIXING: cpu time 0.0692: real time 0.0692 -------------------------------------------- LOOP: cpu time 143.2266: real time 143.1678 eigenvalue-minimisations : 18084 total energy-change (2. order) :-0.1617882E-06 (-0.2098121E-05) number of electron 1920.0000048 magnetization augmentation part 904.6666369 magnetization Broyden mixing: rms(total) = 0.94242E-03 rms(broyden)= 0.94125E-03 rms(prec ) = 0.12368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7474 1.9970 1.1534 1.1534 0.2684 0.2684 0.1862 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.60017159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58178551 PAW double counting = 199270.90368848 -199822.98294236 entropy T*S EENTRO = 0.14293169 eigenvalues EBANDS = -27923.45834405 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75538899 eV energy without entropy = -1495.89832068 energy(sigma->0) = -1495.79112191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- POTLOK: cpu time 0.3910: real time 0.3909 SETDIJ: cpu time 1.6447: real time 1.6439 EDDIAG: cpu time 41.0964: real time 41.0828 RMM-DIIS: cpu time 57.2881: real time 57.2624 ORTHCH: cpu time 11.3190: real time 11.3206 DOS: cpu time 0.0638: real time 0.0638 CHARGE: cpu time 9.5424: real time 9.5363 MIXING: cpu time 0.0733: real time 0.0733 -------------------------------------------- LOOP: cpu time 121.4188: real time 121.3741 eigenvalue-minimisations : 12726 total energy-change (2. order) : 0.1431239E-05 (-0.1883280E-06) number of electron 1920.0000048 magnetization augmentation part 904.6666147 magnetization Broyden mixing: rms(total) = 0.56526E-03 rms(broyden)= 0.56334E-03 rms(prec ) = 0.75972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6955 2.0408 1.1636 1.1636 0.2852 0.2852 0.2390 0.1851 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.60068614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58180127 PAW double counting = 199270.90465594 -199822.98386396 entropy T*S EENTRO = 0.14292210 eigenvalues EBANDS = -27923.45788009 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75538756 eV energy without entropy = -1495.89830966 energy(sigma->0) = -1495.79111809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 10) --------------------------------------- POTLOK: cpu time 0.3918: real time 0.3916 SETDIJ: cpu time 1.6454: real time 1.6446 EDDIAG: cpu time 39.9259: real time 39.9098 RMM-DIIS: cpu time 49.0425: real time 49.0210 ORTHCH: cpu time 11.3183: real time 11.3210 DOS: cpu time 0.0647: real time 0.0647 -------------------------------------------- LOOP: cpu time 102.3886: real time 102.3526 eigenvalue-minimisations : 10844 total energy-change (2. order) : 0.4048925E-06 (-0.7098666E-07) number of electron 1920.0000048 magnetization augmentation part 904.6666147 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154258.08924631 -Hartree energ DENC = -37695.60066901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58180090 PAW double counting = 199270.90589696 -199822.98509526 entropy T*S EENTRO = 0.14292383 eigenvalues EBANDS = -27923.45790790 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75538716 eV energy without entropy = -1495.89831098 energy(sigma->0) = -1495.79111811 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0942 2 -51.0990 3 -51.0934 4 -51.0970 5 -51.1106 6 -51.1014 7 -51.0656 8 -51.0810 9 -51.1132 10 -51.0614 11 -51.0751 12 -51.0671 13 -51.1017 14 -50.9606 15 -51.0519 16 -51.0667 17 -51.0770 18 -51.0546 19 -50.9600 20 -51.0980 21 -51.0784 22 -51.0750 23 -51.0826 24 -51.1077 25 -51.0944 26 -51.0993 27 -51.0934 28 -51.0965 29 -51.1106 30 -51.1022 31 -51.0662 32 -51.0800 33 -51.1138 34 -51.0622 35 -51.0755 36 -51.0665 37 -51.1026 38 -50.9626 39 -51.0513 40 -51.0662 41 -51.0783 42 -51.0553 43 -50.9598 44 -51.0982 45 -51.0786 46 -51.0751 47 -51.0815 48 -51.1077 49 -51.1031 50 -51.0993 51 -51.0865 52 -51.0882 53 -51.1128 54 -51.0795 55 -51.0402 56 -51.0613 57 -51.1084 58 -51.0057 59 -50.9217 60 -51.0662 61 -51.0886 62 -51.0504 63 -50.9148 64 -51.0932 65 -51.0827 66 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0.144E-02 ----------------------------------------------------------------------------------------------- 0.897E-03 -.247E-03 -.209E-02 0.218E-11 -.415E-12 0.679E-11 0.110E-02 -.171E-02 -.391E-02 0.679E-03 0.620E-04 0.145E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 27.95931 1.72382 20.37928 -0.000364 -0.000894 0.001138 60.56780 0.50298 5.08736 -0.000521 -0.000328 0.000344 65.21999 0.73228 10.18723 0.000051 -0.000059 -0.001257 69.86733 3.86956 15.29163 -0.000037 0.000525 -0.000675 32.61714 1.86450 20.37867 0.000496 -0.000543 0.000393 9.33029 0.53954 5.09702 -0.000789 -0.000324 -0.000910 69.88262 0.81523 10.20845 -0.000946 0.000749 -0.000585 74.52766 1.14499 15.29352 0.001499 -0.000542 0.000978 37.26831 1.89502 20.38366 0.000146 -0.000616 -0.000679 13.99731 0.47851 5.08847 0.000968 -0.000129 -0.001220 18.65059 1.01577 10.17059 -0.000122 -0.001760 0.000793 23.30021 1.44638 15.26691 -0.000027 0.000607 0.000642 41.91945 1.81231 20.38301 -0.001090 -0.001122 -0.001262 18.63324 3.12187 5.01755 0.000604 -0.000364 0.000730 23.17550 1.36456 10.14492 -0.001509 0.002428 0.000984 27.94924 1.73072 15.29879 -0.000744 -0.001347 -0.000361 46.57997 1.60591 20.37202 -0.000577 -0.001106 -0.001851 23.27603 2.68161 5.01191 -0.000295 -0.000402 0.000112 27.95060 2.12032 10.11053 -0.001322 0.000055 0.000332 32.60199 1.89617 15.27694 0.001397 -0.001047 0.000366 51.24503 4.22047 20.36275 0.000097 0.000257 0.000132 27.95328 2.40887 5.06767 -0.000626 -0.000470 -0.000060 32.59278 2.07825 10.18524 0.000873 0.001148 -0.000799 37.25947 1.91670 15.28302 -0.000484 -0.000132 -0.000463 55.90943 3.97538 20.37776 -0.000098 0.001189 0.001061 32.61672 2.27984 5.08602 0.000048 0.000815 0.000386 37.26872 2.05266 10.18633 0.000151 0.000015 -0.000954 41.91617 1.83125 15.29227 0.000270 -0.000795 -0.000375 60.56700 3.83392 20.37697 0.000369 0.000572 -0.000115 37.27915 2.24343 5.09524 -0.000652 0.000256 -0.000808 41.93103 1.97046 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-0.000523 0.000811 62.89782 1.96976 5.95706 -0.000563 -0.000186 -0.000332 67.55150 2.19143 11.05371 0.000339 0.001220 0.000530 72.19363 2.47872 16.16073 0.000458 0.000913 -0.000455 6.99356 1.88937 0.86000 -0.000133 -0.000298 0.000671 11.66739 1.95482 5.96037 -0.000785 -0.000011 0.000104 16.32829 2.29890 11.08178 -0.001359 0.000766 0.000723 76.86549 2.72889 16.18091 0.000801 -0.000058 -0.000598 11.64511 1.86384 0.86393 -0.000375 -0.000346 0.000146 16.34650 1.75489 5.94278 0.000445 -0.001015 -0.001127 20.95029 2.64085 11.22834 -0.001101 -0.000270 0.001390 25.62695 3.08364 16.18371 0.001222 -0.001691 -0.000003 16.29901 1.71367 0.85293 -0.000787 -0.001068 -0.000188 20.91370 1.41626 6.01407 -0.000812 -0.000155 0.000368 25.72642 3.67222 11.03687 0.000376 0.001084 -0.001199 30.27986 3.31318 16.15225 0.000266 -0.000985 0.000951 20.96021 1.46194 0.87140 -0.000726 -0.000010 -0.000893 25.63584 1.08749 5.93227 0.000677 0.000119 0.000294 30.27279 3.59975 11.05556 0.000072 0.001505 -0.000884 34.93263 3.39107 16.14592 0.000282 -0.000645 -0.000694 25.62660 1.17386 0.85630 -0.000541 0.001029 -0.000762 30.29086 0.89800 5.94388 -0.000095 0.000719 -0.000040 34.93273 3.55362 11.04805 0.000132 0.000366 -0.000203 39.58788 3.35709 16.15279 0.000278 -0.000184 0.000077 30.28956 0.98022 0.85082 0.000469 0.000221 0.000270 34.94641 0.81277 5.95703 -0.000353 0.000265 -0.000384 39.60033 3.50904 11.05491 0.000248 -0.001039 0.000124 44.24286 3.22083 16.16195 0.000533 -0.001190 -0.000299 34.94322 0.89427 0.85847 0.000327 0.000138 0.000476 39.61580 0.82760 5.95997 -0.000699 0.000072 0.000349 44.27758 3.40059 11.08244 -0.001618 -0.001541 0.000679 48.91470 2.96891 16.18116 0.000290 0.000429 -0.000427 39.59458 0.91961 0.86256 -0.000618 0.000506 -0.000122 44.29366 1.02673 5.94196 0.000336 0.000754 -0.001506 48.89853 3.05792 11.22951 -0.001559 0.000469 0.001238 53.57687 2.61627 16.18255 0.001001 0.001588 0.000375 44.24830 1.06963 0.85184 -0.000506 0.001149 -0.000575 48.86342 1.36730 6.01457 -0.000925 0.000197 -0.000198 53.67493 2.02777 11.03539 0.000252 -0.001413 -0.001304 58.22914 2.38818 16.15045 0.000712 0.000825 0.000915 48.90978 1.32055 0.87160 -0.000892 0.000246 -0.000769 53.58519 1.69529 5.93349 0.000682 0.000256 0.000033 58.22297 2.09935 11.05379 -0.000210 -0.001486 -0.000502 62.88237 2.31011 16.14424 0.000220 0.000862 -0.000579 53.57633 1.60942 0.85717 -0.000446 -0.000984 -0.000105 58.24080 1.88426 5.94370 -0.000208 -0.000787 -0.000184 62.88314 2.14623 11.04683 0.000160 -0.000075 -0.000120 67.53803 2.34382 16.15115 0.000151 0.000230 -0.000171 4.66732 1.89678 2.53901 -0.000482 -0.000219 0.000300 65.22299 2.09402 7.64365 -0.000145 0.000332 0.000195 69.86544 2.35602 12.74607 0.000041 0.000912 0.000003 74.53027 2.63098 17.83269 0.000059 0.001307 0.000047 9.32306 1.93106 2.54640 -0.000099 -0.000944 0.000591 13.98256 2.14080 7.63585 -0.000474 0.001421 0.000612 18.62034 2.54480 12.75659 -0.000486 0.000126 -0.000803 79.19671 2.92019 17.81851 0.000321 -0.000284 0.000794 13.97639 1.85359 2.53920 -0.000606 -0.000936 -0.001088 18.53096 2.21317 7.65457 -0.000354 0.001171 0.001099 23.34234 2.87312 12.67523 0.000915 -0.000237 -0.000290 27.95736 3.17123 17.83803 0.000707 -0.001134 -0.000068 18.62866 1.62588 2.50704 -0.000870 -0.001559 -0.000325 23.30618 1.18562 7.45988 0.002025 -0.000261 -0.001197 27.91090 3.21329 12.74826 -0.000644 -0.000818 0.001475 32.61094 3.32191 17.82772 0.000304 -0.000674 -0.000017 23.29094 1.27377 2.50805 -0.000514 -0.000365 0.000299 27.92683 0.84404 7.60643 0.001797 0.000867 -0.000206 32.58854 3.41527 12.73000 0.000956 0.000024 0.000234 37.26195 3.34774 17.83232 0.000315 -0.000203 -0.000694 27.96235 1.02238 2.52731 -0.000390 0.000832 0.000486 32.60416 0.73480 7.63527 -0.000060 0.001184 -0.000312 37.25814 3.42997 12.73353 0.000275 0.000129 0.000325 41.91576 3.26229 17.83881 -0.000645 -0.000351 -0.000453 32.61712 0.88562 2.53727 -0.000295 -0.000004 0.000542 37.27166 0.68996 7.64241 0.000087 -0.000176 0.000124 41.91389 3.34523 12.74579 0.000132 -0.000939 0.000075 46.57914 3.06824 17.83313 -0.000031 -0.000917 0.000519 37.27240 0.85151 2.54468 0.000114 0.000631 0.000471 41.93175 0.64495 7.63410 -0.000048 -0.001681 0.000830 46.56875 3.15598 12.75733 -0.000411 -0.000225 -0.000375 51.24539 2.78000 17.81811 0.000609 0.000358 0.001130 41.92568 0.92864 2.53758 -0.000561 0.001108 -0.000904 46.48013 0.57173 7.65351 -0.000706 -0.001193 0.000854 51.29123 2.82634 12.67553 0.001062 0.000161 -0.000362 55.90662 2.52864 17.83650 0.000632 0.000929 0.000246 46.57840 1.15670 2.50680 -0.000886 0.002008 -0.000667 51.25536 1.59906 7.46147 0.001131 0.000336 -0.001071 55.85861 2.48757 12.74723 -0.000728 0.000638 0.001010 60.56044 2.37823 17.82620 0.000572 0.000459 0.000003 51.24106 1.51135 2.50898 -0.000298 0.000572 0.000604 55.87726 1.94135 7.60805 0.001323 -0.000873 -0.000537 60.53774 2.28640 12.72970 0.000796 0.000255 -0.000036 65.21178 2.35208 17.83075 0.000269 0.000165 -0.000802 55.91278 1.76159 2.52891 -0.000181 -0.001128 0.000569 60.55486 2.04840 7.63619 -0.000160 -0.000895 -0.000031 65.20814 2.27087 12.73356 0.000978 0.000370 0.000005 69.86626 2.43708 17.83738 -0.000503 0.000280 -0.000198 6.99571 0.45673 3.40854 0.000506 -0.000390 0.000749 11.66139 0.61810 8.50445 -0.000585 0.000777 0.001136 72.20339 3.86463 13.62077 0.000533 -0.000540 0.000218 76.86172 4.21831 18.71569 -0.000191 0.000192 -0.000301 11.65398 0.43654 3.41430 -0.001065 -0.000892 -0.000441 16.30468 0.66009 8.57799 0.001207 0.000233 -0.000491 20.98006 1.22075 13.67684 0.000416 0.000081 0.000306 81.52692 1.60556 18.70741 0.000473 -0.001288 0.002026 16.30710 0.27263 3.39267 0.000285 -0.001561 0.000344 21.08167 2.82417 8.54347 0.001951 0.002397 -0.000924 25.62409 1.66476 13.67323 -0.000663 -0.000070 -0.000516 30.28684 1.81332 18.69725 0.001200 -0.001504 0.001907 20.95596 2.90441 3.42210 0.000242 0.000580 -0.000411 25.60436 2.47553 8.51965 0.000300 -0.001754 -0.000420 30.25950 1.93839 13.60318 -0.001243 -0.000072 0.001110 34.93791 1.89630 18.69788 0.000212 -0.000472 0.000652 25.62925 2.60314 3.39575 -0.001646 -0.000655 -0.001090 30.27347 2.27375 8.48167 0.001152 0.000755 0.001119 34.92558 1.99967 13.59515 0.000470 -0.000292 0.000688 39.58878 1.86641 18.70219 -0.000551 -0.000946 -0.000172 30.28874 2.41155 3.39738 -0.000014 0.000635 0.000185 34.93569 2.19080 8.50422 -0.000120 -0.000127 0.000870 39.58798 1.96323 13.60405 0.000428 -0.000713 -0.000085 44.24652 1.72489 18.70047 0.000424 -0.001015 -0.000958 34.94532 2.32565 3.40765 0.000493 0.000380 0.000210 39.61151 2.16584 8.50478 -0.000677 -0.001338 0.000676 44.25160 1.83483 13.62172 0.000576 0.000106 0.000455 48.91111 1.47932 18.71576 -0.000173 0.000116 0.000074 39.60310 2.34620 3.41319 -0.001033 0.000939 -0.000388 44.25461 2.12470 8.57777 0.000802 -0.000829 0.000047 48.92916 1.56171 13.67726 0.000147 -0.000052 0.000310 53.57613 4.09372 18.70637 -0.000018 0.001353 0.001817 44.25623 2.51008 3.39143 0.000085 0.001690 0.000325 49.03037 2.87571 8.54462 0.001942 -0.002341 -0.000891 53.57216 1.12043 13.67210 -0.000485 0.000033 -0.000643 58.23648 3.88759 18.69550 0.001247 0.000918 0.001656 48.90530 2.79429 3.42307 0.000242 -0.000760 -0.000715 53.55493 3.22454 8.51923 0.000006 0.001777 -0.000357 58.20803 3.76315 13.60143 -0.001002 -0.000416 0.001001 62.88744 3.80424 18.69615 -0.000144 0.000704 0.000470 53.57897 3.09524 3.39642 -0.001696 0.001038 -0.001169 58.22393 3.42476 8.48111 0.000462 -0.000482 0.001063 62.87497 3.70138 13.59352 0.000553 0.000206 0.000570 67.53871 3.83412 18.70062 -0.000602 0.000675 -0.000362 58.23889 0.37095 3.39809 0.000126 -0.000152 0.000621 62.88629 3.50778 8.50335 -0.000171 0.000142 0.001181 67.53832 3.73716 13.60262 0.000616 0.000483 -0.000326 72.19684 3.97448 18.69925 0.000076 0.000735 -0.000950 ----------------------------------------------------------------------------------- total drift: 0.002678 -0.001895 -0.005855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75538716 eV energy without entropy= -1495.89831098 energy(sigma->0) = -1495.79111811 d Force = 0.8216692E-04[ 0.610E-04, 0.103E-03] d Energy = 0.8357232E-04-0.141E-05 d Force =-0.2472233E+00[-0.249E+00,-0.245E+00] d Ewald =-0.2472248E+00 0.143E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.1141: real time 2.1131 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000084 1 .order -0.000082 -0.000103 -0.000061 (g-gl).g = 0.342E-04 g.g = 0.367E-04 gl.gl = 0.501E-04 g(Force) = 0.367E-04 g(Stress)= 0.000E+00 ortho = 0.356E-05 gamma = 0.68348 trial = 2.63977 opt step = 6.44747 (harmonic = 6.44747) maximal distance =0.00243097 next E = -1495.755430 (d E = -0.00013) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6781: real time 0.9382 FEWALD: cpu time 0.0168: real time 0.0167 real space projection operators: total allocation : 316222.17 KBytes max/ min on nodes : 4954.36 4929.75 ORTHCH: cpu time 23.9924: real time 23.9893 LOOP+: cpu time 1762.9432: real time 1762.6775 --------------------------------------- Iteration 20( 1) --------------------------------------- POTLOK: cpu time 0.3998: real time 0.4034 SETDIJ: cpu time 1.6576: real time 1.6568 EDDAV: cpu time 212.4551: real time 212.3606 DOS: cpu time 0.0652: real time 0.0652 CHARGE: cpu time 9.5549: real time 9.5488 MIXING: cpu time 0.0564: real time 0.0564 -------------------------------------------- LOOP: cpu time 224.1893: real time 224.0915 eigenvalue-minimisations : 18639 total energy-change (2. order) : 0.4639669E-02 (-0.4561258E-01) number of electron 1920.0000048 magnetization augmentation part 904.6669594 magnetization Broyden mixing: rms(total) = 0.12572E-01 rms(broyden)= 0.12572E-01 rms(prec ) = 0.12913E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.94972862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58281669 PAW double counting = 199270.90535163 -199822.98454868 entropy T*S EENTRO = 0.14311692 eigenvalues EBANDS = -27923.46849417 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75074789 eV energy without entropy = -1495.89386481 energy(sigma->0) = -1495.78652712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- POTLOK: cpu time 0.4106: real time 0.4105 SETDIJ: cpu time 1.6439: real time 1.6430 EDDIAG: cpu time 40.0028: real time 39.9873 RMM-DIIS: cpu time 83.1318: real time 83.0950 ORTHCH: cpu time 11.3976: real time 11.3988 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.5419: real time 9.5363 MIXING: cpu time 0.0565: real time 0.0565 -------------------------------------------- LOOP: cpu time 146.2513: real time 146.1936 eigenvalue-minimisations : 18754 total energy-change (2. order) :-0.5140609E-02 (-0.5314913E-02) number of electron 1920.0000048 magnetization augmentation part 904.6666420 magnetization Broyden mixing: rms(total) = 0.80972E-02 rms(broyden)= 0.80968E-02 rms(prec ) = 0.10303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7337 0.7337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.96398936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58312886 PAW double counting = 199271.37577474 -199823.45464358 entropy T*S EENTRO = 0.14293787 eigenvalues EBANDS = -27923.45983537 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75588850 eV energy without entropy = -1495.89882637 energy(sigma->0) = -1495.79162297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- POTLOK: cpu time 0.3891: real time 0.3889 SETDIJ: cpu time 1.6464: real time 1.6457 EDDIAG: cpu time 39.8139: real time 39.7983 RMM-DIIS: cpu time 114.9465: real time 114.8935 ORTHCH: cpu time 11.2661: real time 11.2669 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.5215: real time 9.5157 MIXING: cpu time 0.0604: real time 0.0604 -------------------------------------------- LOOP: cpu time 177.7102: real time 177.6357 eigenvalue-minimisations : 25913 total energy-change (2. order) : 0.2039729E-03 (-0.5326080E-03) number of electron 1920.0000048 magnetization augmentation part 904.6666998 magnetization Broyden mixing: rms(total) = 0.11423E-01 rms(broyden)= 0.11422E-01 rms(prec ) = 0.16890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5483 0.8406 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.94923027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58316503 PAW double counting = 199271.40789304 -199823.48640283 entropy T*S EENTRO = 0.14337575 eigenvalues EBANDS = -27923.47522358 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75568453 eV energy without entropy = -1495.89906028 energy(sigma->0) = -1495.79152847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- POTLOK: cpu time 0.4124: real time 0.4122 SETDIJ: cpu time 1.7685: real time 1.7675 EDDIAG: cpu time 43.2736: real time 43.2566 RMM-DIIS: cpu time 100.5249: real time 100.4814 ORTHCH: cpu time 11.8464: real time 11.8486 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 11.0544: real time 11.0477 MIXING: cpu time 0.0675: real time 0.0675 -------------------------------------------- LOOP: cpu time 169.0138: real time 168.9479 eigenvalue-minimisations : 20490 total energy-change (2. order) : 0.2241701E-03 (-0.2192428E-04) number of electron 1920.0000048 magnetization augmentation part 904.6667386 magnetization Broyden mixing: rms(total) = 0.51604E-02 rms(broyden)= 0.51599E-02 rms(prec ) = 0.63490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4647 0.6769 0.5027 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.95786269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58303135 PAW double counting = 199271.39970811 -199823.47841802 entropy T*S EENTRO = 0.14298534 eigenvalues EBANDS = -27923.46564279 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75546036 eV energy without entropy = -1495.89844570 energy(sigma->0) = -1495.79120669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- POTLOK: cpu time 0.4113: real time 0.4112 SETDIJ: cpu time 1.7650: real time 1.7639 EDDIAG: cpu time 43.3358: real time 43.3200 RMM-DIIS: cpu time 109.1132: real time 109.0686 ORTHCH: cpu time 11.8675: real time 11.8685 DOS: cpu time 0.0621: real time 0.0621 CHARGE: cpu time 11.0892: real time 11.0830 MIXING: cpu time 0.0764: real time 0.0764 -------------------------------------------- LOOP: cpu time 177.7205: real time 177.6536 eigenvalue-minimisations : 22227 total energy-change (2. order) : 0.1885041E-04 (-0.1689753E-04) number of electron 1920.0000048 magnetization augmentation part 904.6666708 magnetization Broyden mixing: rms(total) = 0.35766E-02 rms(broyden)= 0.35763E-02 rms(prec ) = 0.39428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 1.1424 1.1424 0.2846 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.95955560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58307616 PAW double counting = 199271.41740118 -199823.49586073 entropy T*S EENTRO = 0.14308792 eigenvalues EBANDS = -27923.46432878 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75544151 eV energy without entropy = -1495.89852943 energy(sigma->0) = -1495.79121349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- POTLOK: cpu time 0.3973: real time 0.3978 SETDIJ: cpu time 1.6440: real time 1.6433 EDDIAG: cpu time 39.8305: real time 39.8158 RMM-DIIS: cpu time 94.6135: real time 94.5717 ORTHCH: cpu time 11.3148: real time 11.3169 DOS: cpu time 0.0654: real time 0.0653 CHARGE: cpu time 9.5318: real time 9.5257 MIXING: cpu time 0.0638: real time 0.0638 -------------------------------------------- LOOP: cpu time 157.4613: real time 157.4005 eigenvalue-minimisations : 21346 total energy-change (2. order) :-0.1148856E-04 (-0.7500416E-05) number of electron 1920.0000048 magnetization augmentation part 904.6666286 magnetization Broyden mixing: rms(total) = 0.35507E-02 rms(broyden)= 0.35504E-02 rms(prec ) = 0.45366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7776 1.5691 1.5691 0.3142 0.2405 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.95849751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58306272 PAW double counting = 199271.40887851 -199823.48716762 entropy T*S EENTRO = 0.14308235 eigenvalues EBANDS = -27923.46554979 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75545300 eV energy without entropy = -1495.89853535 energy(sigma->0) = -1495.79122358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- POTLOK: cpu time 0.3896: real time 0.3895 SETDIJ: cpu time 1.6568: real time 1.6560 EDDIAG: cpu time 39.8395: real time 39.8237 RMM-DIIS: cpu time 92.6139: real time 92.5760 ORTHCH: cpu time 11.3001: real time 11.3019 DOS: cpu time 0.0656: real time 0.0656 CHARGE: cpu time 9.5193: real time 9.5137 MIXING: cpu time 0.0708: real time 0.0708 -------------------------------------------- LOOP: cpu time 155.4555: real time 155.3970 eigenvalue-minimisations : 20889 total energy-change (2. order) : 0.1181624E-04 (-0.4354140E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667126 magnetization Broyden mixing: rms(total) = 0.14541E-02 rms(broyden)= 0.14533E-02 rms(prec ) = 0.20787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 1.6629 1.6629 0.5337 0.2868 0.1900 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.95781678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58294893 PAW double counting = 199271.39270536 -199823.47082273 entropy T*S EENTRO = 0.14305653 eigenvalues EBANDS = -27923.46625082 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75544118 eV energy without entropy = -1495.89849771 energy(sigma->0) = -1495.79120531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- POTLOK: cpu time 0.4013: real time 0.4012 SETDIJ: cpu time 1.6596: real time 1.6587 EDDIAG: cpu time 39.8237: real time 39.8086 RMM-DIIS: cpu time 80.9243: real time 80.8887 ORTHCH: cpu time 11.3346: real time 11.3363 DOS: cpu time 0.0662: real time 0.0661 CHARGE: cpu time 9.5437: real time 9.5378 MIXING: cpu time 0.0673: real time 0.0673 -------------------------------------------- LOOP: cpu time 143.8207: real time 143.7648 eigenvalue-minimisations : 18182 total energy-change (2. order) :-0.3356545E-06 (-0.4387320E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667305 magnetization Broyden mixing: rms(total) = 0.13560E-02 rms(broyden)= 0.13552E-02 rms(prec ) = 0.17733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7449 1.9670 1.1571 1.1571 0.2700 0.2700 0.1869 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.95765236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58294751 PAW double counting = 199271.38902459 -199823.46703249 entropy T*S EENTRO = 0.14307986 eigenvalues EBANDS = -27923.46654695 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75544152 eV energy without entropy = -1495.89852137 energy(sigma->0) = -1495.79121148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- POTLOK: cpu time 0.3896: real time 0.3895 SETDIJ: cpu time 1.6469: real time 1.6462 EDDIAG: cpu time 39.9131: real time 39.8973 RMM-DIIS: cpu time 67.9476: real time 67.9178 ORTHCH: cpu time 11.3327: real time 11.3350 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5491: real time 9.5433 MIXING: cpu time 0.0705: real time 0.0704 -------------------------------------------- LOOP: cpu time 130.9144: real time 130.8644 eigenvalue-minimisations : 15153 total energy-change (2. order) : 0.2878660E-05 (-0.4845533E-06) number of electron 1920.0000048 magnetization augmentation part 904.6667025 magnetization Broyden mixing: rms(total) = 0.82752E-03 rms(broyden)= 0.82620E-03 rms(prec ) = 0.10972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 2.0030 1.1722 1.1722 0.2846 0.2846 0.2442 0.1855 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.95860141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58298081 PAW double counting = 199271.38657393 -199823.46450659 entropy T*S EENTRO = 0.14306509 eigenvalues EBANDS = -27923.46568879 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75543864 eV energy without entropy = -1495.89850373 energy(sigma->0) = -1495.79120491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- POTLOK: cpu time 0.3887: real time 0.3886 SETDIJ: cpu time 1.6489: real time 1.6480 EDDIAG: cpu time 39.7615: real time 39.7467 RMM-DIIS: cpu time 53.4875: real time 53.4635 ORTHCH: cpu time 11.2965: real time 11.2962 DOS: cpu time 0.0644: real time 0.0644 -------------------------------------------- LOOP: cpu time 106.6474: real time 106.6073 eigenvalue-minimisations : 11891 total energy-change (2. order) : 0.9213691E-06 (-0.1247493E-06) number of electron 1920.0000048 magnetization augmentation part 904.6667025 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.72617130 -Hartree energ DENC = -37695.95865567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58298507 PAW double counting = 199271.38740484 -199823.46532207 entropy T*S EENTRO = 0.14306787 eigenvalues EBANDS = -27923.46565609 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75543772 eV energy without entropy = -1495.89850559 energy(sigma->0) = -1495.79120468 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the 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0.106E-03 0.252E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 27.95927 1.72355 20.37963 0.000369 -0.001872 0.002369 60.56743 0.50279 5.08744 0.001386 -0.000677 0.000041 65.22021 0.73246 10.18719 -0.001123 -0.000096 -0.001632 69.86760 3.86987 15.29134 -0.002222 0.000922 0.000265 32.61718 1.86419 20.37896 0.000896 -0.000798 -0.000932 9.33034 0.53932 5.09709 -0.001604 -0.000485 -0.000598 69.88274 0.81590 10.20854 -0.001148 0.000377 -0.000067 74.52790 1.14540 15.29324 0.002291 -0.000946 0.001033 37.26822 1.89468 20.38344 0.000778 -0.000785 0.001079 13.99754 0.47825 5.08798 -0.000498 -0.000767 0.000687 18.65058 1.01576 10.17048 0.000961 -0.000414 -0.000523 23.30045 1.44613 15.26729 -0.000035 0.000648 -0.000288 41.91942 1.81202 20.38266 -0.002448 -0.001976 -0.000757 18.63310 3.12078 5.01691 0.002630 0.001101 0.001044 23.17583 1.36455 10.14483 -0.002077 0.001860 0.001317 27.94940 1.72990 15.29904 -0.000194 -0.001711 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-0.000894 0.000691 30.28870 2.41195 3.39763 0.000938 0.000828 -0.000962 34.93555 2.19099 8.50433 0.000781 -0.000358 0.001047 39.58822 1.96293 13.60404 -0.001147 -0.001187 0.000284 44.24653 1.72445 18.70021 -0.000568 -0.001878 -0.002380 34.94545 2.32597 3.40792 -0.000293 0.000403 -0.000192 39.61148 2.16548 8.50506 -0.000959 -0.001230 -0.000560 44.25184 1.83414 13.62192 0.001314 0.000524 -0.001785 48.91102 1.47917 18.71590 0.000597 0.000024 -0.001621 39.60307 2.34670 3.41313 -0.001234 0.001060 -0.000218 44.25427 2.12349 8.57814 0.001283 -0.000588 0.000455 48.92960 1.56184 13.67727 -0.001124 -0.000499 0.001445 53.57626 4.09424 18.70708 -0.000354 0.001781 -0.000342 44.25614 2.51108 3.39102 -0.000527 0.001655 -0.000722 49.03000 2.87575 8.54470 0.002165 -0.001340 -0.001245 53.57217 1.12151 13.67268 -0.001992 -0.001230 -0.000749 58.23659 3.88783 18.69610 0.002128 0.001828 -0.000271 48.90509 2.79463 3.42273 0.000185 -0.000422 -0.000173 53.55493 3.22465 8.51932 -0.001687 0.000674 0.000333 58.20774 3.76329 13.60193 0.000665 0.000663 -0.001250 62.88753 3.80456 18.69640 -0.000634 0.000758 -0.001539 53.57873 3.09499 3.39649 -0.002728 0.001234 -0.000475 58.22367 3.42415 8.48111 0.000911 -0.000189 0.000151 62.87494 3.70155 13.59348 0.001059 0.000610 0.000142 67.53860 3.83442 18.70038 -0.000630 0.000790 0.000609 58.23859 0.37067 3.39840 0.002371 -0.000588 -0.000970 62.88600 3.50763 8.50346 0.001232 0.000241 0.000811 67.53858 3.73737 13.60253 -0.000877 0.000902 0.000087 72.19690 3.97484 18.69887 -0.001190 0.001522 -0.002468 ----------------------------------------------------------------------------------- total drift: 0.003089 -0.001675 -0.005738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75543772 eV energy without entropy= -1495.89850559 energy(sigma->0) = -1495.79120468 d Force = 0.4591878E-04[ 0.383E-05, 0.880E-04] d Energy = 0.5055967E-04-0.464E-05 d Force =-0.3630760E+00[-0.367E+00,-0.359E+00] d Ewald =-0.3630750E+00-0.983E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0796: real time 2.0787 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6809: real time 0.7250 FEWALD: cpu time 0.0166: real time 0.0166 real space projection operators: total allocation : 316216.69 KBytes max/ min on nodes : 4954.08 4929.19 ORTHCH: cpu time 23.9822: real time 23.9788 LOOP+: cpu time 1804.7460: real time 1804.0721 --------------------------------------- Iteration 21( 1) --------------------------------------- POTLOK: cpu time 0.3958: real time 0.4133 SETDIJ: cpu time 1.6700: real time 1.6692 EDDAV: cpu time 212.1855: real time 212.0930 DOS: cpu time 0.0664: real time 0.0664 CHARGE: cpu time 9.5685: real time 9.5627 MIXING: cpu time 0.0567: real time 0.0567 -------------------------------------------- LOOP: cpu time 223.9432: real time 223.8617 eigenvalue-minimisations : 18765 total energy-change (2. order) : 0.2421564E-02 (-0.2418707E-01) number of electron 1920.0000048 magnetization augmentation part 904.6668908 magnetization Broyden mixing: rms(total) = 0.91030E-02 rms(broyden)= 0.91026E-02 rms(prec ) = 0.93229E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.14435063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58357691 PAW double counting = 199271.38770727 -199823.46561931 entropy T*S EENTRO = 0.14313190 eigenvalues EBANDS = -27923.47088504 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75301707 eV energy without entropy = -1495.89614897 energy(sigma->0) = -1495.78880005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- POTLOK: cpu time 0.4125: real time 0.4124 SETDIJ: cpu time 1.6477: real time 1.6467 EDDIAG: cpu time 39.9379: real time 39.9226 RMM-DIIS: cpu time 83.0650: real time 83.0275 ORTHCH: cpu time 11.3374: real time 11.3386 DOS: cpu time 0.0613: real time 0.0613 CHARGE: cpu time 9.5262: real time 9.5200 MIXING: cpu time 0.0571: real time 0.0571 -------------------------------------------- LOOP: cpu time 146.0451: real time 145.9863 eigenvalue-minimisations : 18735 total energy-change (2. order) :-0.2695626E-02 (-0.2801308E-02) number of electron 1920.0000048 magnetization augmentation part 904.6667388 magnetization Broyden mixing: rms(total) = 0.46019E-02 rms(broyden)= 0.46015E-02 rms(prec ) = 0.60472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 0.8386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.15072496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58382189 PAW double counting = 199271.64795937 -199823.72591243 entropy T*S EENTRO = 0.14306737 eigenvalues EBANDS = -27923.46734577 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75571270 eV energy without entropy = -1495.89878007 energy(sigma->0) = -1495.79147954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- POTLOK: cpu time 0.3873: real time 0.3871 SETDIJ: cpu time 1.6479: real time 1.6470 EDDIAG: cpu time 39.7875: real time 39.7757 RMM-DIIS: cpu time 116.8166: real time 116.7692 ORTHCH: cpu time 11.9837: real time 11.9874 DOS: cpu time 0.0654: real time 0.0654 CHARGE: cpu time 9.5189: real time 9.5137 MIXING: cpu time 0.0628: real time 0.0642 -------------------------------------------- LOOP: cpu time 180.2702: real time 180.2099 eigenvalue-minimisations : 26362 total energy-change (2. order) : 0.8386117E-04 (-0.2720481E-03) number of electron 1920.0000048 magnetization augmentation part 904.6667482 magnetization Broyden mixing: rms(total) = 0.80573E-02 rms(broyden)= 0.80570E-02 rms(prec ) = 0.12576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5679 0.8845 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.14575458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58387755 PAW double counting = 199271.69451020 -199823.77219868 entropy T*S EENTRO = 0.14328354 eigenvalues EBANDS = -27923.47276871 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75562884 eV energy without entropy = -1495.89891238 energy(sigma->0) = -1495.79144972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- POTLOK: cpu time 0.3987: real time 0.3990 SETDIJ: cpu time 1.6445: real time 1.6441 EDDIAG: cpu time 39.9753: real time 39.9595 RMM-DIIS: cpu time 87.9576: real time 87.9181 ORTHCH: cpu time 11.3826: real time 11.3837 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.5241: real time 9.5183 MIXING: cpu time 0.0666: real time 0.0665 -------------------------------------------- LOOP: cpu time 151.0146: real time 150.9545 eigenvalue-minimisations : 19867 total energy-change (2. order) : 0.1195263E-03 (-0.8748094E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667324 magnetization Broyden mixing: rms(total) = 0.33611E-02 rms(broyden)= 0.33606E-02 rms(prec ) = 0.39103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4830 0.6181 0.6181 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.15022741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58382601 PAW double counting = 199271.69280550 -199823.77071805 entropy T*S EENTRO = 0.14306018 eigenvalues EBANDS = -27923.46767738 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75550931 eV energy without entropy = -1495.89856950 energy(sigma->0) = -1495.79127436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- POTLOK: cpu time 0.3956: real time 0.3955 SETDIJ: cpu time 1.6443: real time 1.6434 EDDIAG: cpu time 39.7916: real time 39.7765 RMM-DIIS: cpu time 97.4727: real time 97.4308 ORTHCH: cpu time 11.2829: real time 11.2852 DOS: cpu time 0.0659: real time 0.0660 CHARGE: cpu time 9.5760: real time 9.5696 MIXING: cpu time 0.0618: real time 0.0618 -------------------------------------------- LOOP: cpu time 160.2907: real time 160.2287 eigenvalue-minimisations : 22002 total energy-change (2. order) : 0.3341498E-05 (-0.8187901E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667283 magnetization Broyden mixing: rms(total) = 0.25971E-02 rms(broyden)= 0.25967E-02 rms(prec ) = 0.28140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7568 1.2799 1.2799 0.2724 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.15006403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58383826 PAW double counting = 199271.70419447 -199823.78203827 entropy T*S EENTRO = 0.14313602 eigenvalues EBANDS = -27923.46799425 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75550597 eV energy without entropy = -1495.89864199 energy(sigma->0) = -1495.79128997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- POTLOK: cpu time 0.3917: real time 0.3916 SETDIJ: cpu time 1.6500: real time 1.6492 EDDIAG: cpu time 39.9430: real time 39.9276 RMM-DIIS: cpu time 82.7146: real time 82.6782 ORTHCH: cpu time 11.3369: real time 11.3390 DOS: cpu time 0.0640: real time 0.0640 CHARGE: cpu time 9.5469: real time 9.5409 MIXING: cpu time 0.0653: real time 0.0653 -------------------------------------------- LOOP: cpu time 145.7124: real time 145.6557 eigenvalue-minimisations : 18586 total energy-change (2. order) :-0.4665693E-05 (-0.2911717E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667332 magnetization Broyden mixing: rms(total) = 0.22029E-02 rms(broyden)= 0.22024E-02 rms(prec ) = 0.28760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7934 1.5941 1.5941 0.3356 0.2487 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.14969930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58381370 PAW double counting = 199271.70839984 -199823.78624981 entropy T*S EENTRO = 0.14311482 eigenvalues EBANDS = -27923.46831171 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75551064 eV energy without entropy = -1495.89862545 energy(sigma->0) = -1495.79128934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- POTLOK: cpu time 0.3913: real time 0.3912 SETDIJ: cpu time 1.6510: real time 1.6501 EDDIAG: cpu time 39.8914: real time 39.8767 RMM-DIIS: cpu time 75.0741: real time 75.0405 ORTHCH: cpu time 11.3282: real time 11.3293 DOS: cpu time 0.0661: real time 0.0661 CHARGE: cpu time 9.6393: real time 9.6334 MIXING: cpu time 0.0631: real time 0.0631 -------------------------------------------- LOOP: cpu time 138.1045: real time 138.0503 eigenvalue-minimisations : 16786 total energy-change (2. order) : 0.5070702E-05 (-0.2218854E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667453 magnetization Broyden mixing: rms(total) = 0.88378E-03 rms(broyden)= 0.88251E-03 rms(prec ) = 0.12981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7998 1.6961 1.6961 0.7075 0.2800 0.1911 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.15005862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58378791 PAW double counting = 199271.71380213 -199823.79163428 entropy T*S EENTRO = 0.14310250 eigenvalues EBANDS = -27923.46792703 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75550556 eV energy without entropy = -1495.89860806 energy(sigma->0) = -1495.79128119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- POTLOK: cpu time 0.3881: real time 0.3880 SETDIJ: cpu time 1.6500: real time 1.6492 EDDIAG: cpu time 39.8054: real time 39.7895 RMM-DIIS: cpu time 80.5930: real time 80.5571 ORTHCH: cpu time 11.2974: real time 11.2981 DOS: cpu time 0.0662: real time 0.0662 CHARGE: cpu time 9.5360: real time 9.5301 MIXING: cpu time 0.0723: real time 0.0723 -------------------------------------------- LOOP: cpu time 143.4084: real time 143.3505 eigenvalue-minimisations : 18103 total energy-change (2. order) :-0.1385197E-05 (-0.2119374E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667483 magnetization Broyden mixing: rms(total) = 0.11998E-02 rms(broyden)= 0.11989E-02 rms(prec ) = 0.15349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7572 2.0567 1.1613 1.1613 0.2646 0.2646 0.1879 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.14977308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58379959 PAW double counting = 199271.71750603 -199823.79527740 entropy T*S EENTRO = 0.14312534 eigenvalues EBANDS = -27923.46830926 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75550695 eV energy without entropy = -1495.89863229 energy(sigma->0) = -1495.79128829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- POTLOK: cpu time 0.3955: real time 0.3954 SETDIJ: cpu time 1.6493: real time 1.6485 EDDIAG: cpu time 39.7972: real time 39.7818 RMM-DIIS: cpu time 62.0879: real time 62.0606 ORTHCH: cpu time 11.2638: real time 11.2672 DOS: cpu time 0.0635: real time 0.0635 CHARGE: cpu time 9.5483: real time 9.5424 MIXING: cpu time 0.0768: real time 0.0768 -------------------------------------------- LOOP: cpu time 124.8823: real time 124.8361 eigenvalue-minimisations : 13863 total energy-change (2. order) : 0.2548360E-05 (-0.2714199E-06) number of electron 1920.0000048 magnetization augmentation part 904.6667355 magnetization Broyden mixing: rms(total) = 0.55579E-03 rms(broyden)= 0.55382E-03 rms(prec ) = 0.66989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 2.0692 1.1618 1.1618 0.2841 0.2841 0.2443 0.1884 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.15031481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58380977 PAW double counting = 199271.71887078 -199823.79662988 entropy T*S EENTRO = 0.14311064 eigenvalues EBANDS = -27923.46777273 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75550440 eV energy without entropy = -1495.89861505 energy(sigma->0) = -1495.79128206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 10) --------------------------------------- POTLOK: cpu time 0.3912: real time 0.3911 SETDIJ: cpu time 1.6574: real time 1.6566 EDDIAG: cpu time 40.4828: real time 40.4682 RMM-DIIS: cpu time 50.0597: real time 50.0383 ORTHCH: cpu time 11.3243: real time 11.3259 DOS: cpu time 0.0639: real time 0.0639 -------------------------------------------- LOOP: cpu time 103.9792: real time 103.9439 eigenvalue-minimisations : 11150 total energy-change (2. order) : 0.2762536E-06 (-0.9834272E-07) number of electron 1920.0000048 magnetization augmentation part 904.6667355 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.53348780 -Hartree energ DENC = -37696.15031552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58380932 PAW double counting = 199271.71979372 -199823.79754579 entropy T*S EENTRO = 0.14311173 eigenvalues EBANDS = -27923.46777941 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75550413 eV energy without entropy = -1495.89861586 energy(sigma->0) = -1495.79128206 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0941 2 -51.0989 3 -51.0931 4 -51.0968 5 -51.1104 6 -51.1012 7 -51.0656 8 -51.0810 9 -51.1134 10 -51.0613 11 -51.0756 12 -51.0673 13 -51.1016 14 -50.9600 15 -51.0528 16 -51.0668 17 -51.0769 18 -51.0545 19 -50.9593 20 -51.0979 21 -51.0784 22 -51.0750 23 -51.0823 24 -51.1076 25 -51.0943 26 -51.0992 27 -51.0931 28 -51.0964 29 -51.1105 30 -51.1020 31 -51.0662 32 -51.0800 33 -51.1140 34 -51.0619 35 -51.0761 36 -51.0667 37 -51.1025 38 -50.9619 39 -51.0520 40 -51.0663 41 -51.0782 42 -51.0552 43 -50.9592 44 -51.0981 45 -51.0787 46 -51.0750 47 -51.0812 48 -51.1076 49 -51.1031 50 -51.0993 51 -51.0863 52 -51.0880 53 -51.1128 54 -51.0795 55 -51.0405 56 -51.0614 57 -51.1086 58 -51.0047 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44.25603 2.51190 3.39067 -0.000390 0.001217 -0.000909 49.02999 2.87563 8.54461 0.000774 -0.000102 -0.000615 53.57195 1.12207 13.67298 -0.000474 -0.000490 -0.000290 58.23689 3.88818 18.69647 0.000697 0.001571 -0.000696 48.90498 2.79480 3.42249 -0.000937 0.000348 -0.000281 53.55475 3.22479 8.51941 -0.000763 -0.000595 -0.000611 58.20763 3.76346 13.60211 0.000918 0.000786 -0.000722 62.88752 3.80484 18.69640 -0.000114 0.000659 -0.001387 53.57827 3.09497 3.39649 -0.000852 0.000588 0.000030 58.22360 3.42374 8.48112 0.000139 -0.000274 0.000777 62.87504 3.70172 13.59346 0.000363 0.000556 -0.000274 67.53847 3.83470 18.70030 -0.000346 0.000534 -0.000113 58.23865 0.37043 3.39849 0.001019 -0.000774 -0.000195 62.88595 3.50756 8.50361 0.000968 0.000272 -0.000625 67.53866 3.73760 13.60248 -0.000305 0.000961 0.000069 72.19681 3.97523 18.69836 -0.000967 0.001451 -0.000968 ----------------------------------------------------------------------------------- total drift: 0.002403 -0.001967 -0.007782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75550413 eV energy without entropy= -1495.89861586 energy(sigma->0) = -1495.79128206 d Force = 0.6494073E-04[ 0.445E-04, 0.854E-04] d Energy = 0.6640991E-04-0.147E-05 d Force =-0.1926828E+00[-0.194E+00,-0.191E+00] d Ewald =-0.1926835E+00 0.738E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0850: real time 2.0842 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000066 1 .order -0.000065 -0.000085 -0.000044 (g-gl).g = 0.398E-04 g.g = 0.366E-04 gl.gl = 0.367E-04 g(Force) = 0.366E-04 g(Stress)= 0.000E+00 ortho = 0.100E-05 gamma = 1.08376 trial = 2.26391 opt step = 4.72248 (harmonic = 4.72248) maximal distance =0.00208387 next E = -1495.755527 (d E = -0.00009) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6789: real time 1.0651 FEWALD: cpu time 0.0168: real time 0.0168 real space projection operators: total allocation : 316209.52 KBytes max/ min on nodes : 4953.66 4929.33 ORTHCH: cpu time 23.9053: real time 23.9018 LOOP+: cpu time 1732.1852: real time 1731.9130 --------------------------------------- Iteration 22( 1) --------------------------------------- POTLOK: cpu time 0.3953: real time 0.4217 SETDIJ: cpu time 1.6615: real time 1.6606 EDDAV: cpu time 214.1855: real time 214.0959 DOS: cpu time 0.0655: real time 0.0655 CHARGE: cpu time 9.5951: real time 9.5892 MIXING: cpu time 0.0572: real time 0.0572 -------------------------------------------- LOOP: cpu time 225.9605: real time 225.8904 eigenvalue-minimisations : 18702 total energy-change (2. order) : 0.2913859E-02 (-0.2852523E-01) number of electron 1920.0000048 magnetization augmentation part 904.6669685 magnetization Broyden mixing: rms(total) = 0.98904E-02 rms(broyden)= 0.98900E-02 rms(prec ) = 0.10132E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.35549055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58447520 PAW double counting = 199271.71983407 -199823.79757940 entropy T*S EENTRO = 0.14318120 eigenvalues EBANDS = -27923.47331331 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75259054 eV energy without entropy = -1495.89577174 energy(sigma->0) = -1495.78838584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- POTLOK: cpu time 0.4001: real time 0.4000 SETDIJ: cpu time 1.6534: real time 1.6527 EDDIAG: cpu time 39.9866: real time 39.9710 RMM-DIIS: cpu time 84.0233: real time 83.9900 ORTHCH: cpu time 11.3512: real time 11.3521 DOS: cpu time 0.0648: real time 0.0648 CHARGE: cpu time 9.5414: real time 9.5356 MIXING: cpu time 0.0562: real time 0.0562 -------------------------------------------- LOOP: cpu time 147.0771: real time 147.0223 eigenvalue-minimisations : 18734 total energy-change (2. order) :-0.3181862E-02 (-0.3306004E-02) number of electron 1920.0000048 magnetization augmentation part 904.6667900 magnetization Broyden mixing: rms(total) = 0.51072E-02 rms(broyden)= 0.51068E-02 rms(prec ) = 0.66778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8293 0.8293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36274030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58476404 PAW double counting = 199272.01604051 -199824.09383005 entropy T*S EENTRO = 0.14311309 eigenvalues EBANDS = -27923.46942194 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75577240 eV energy without entropy = -1495.89888549 energy(sigma->0) = -1495.79155068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- POTLOK: cpu time 0.3929: real time 0.3928 SETDIJ: cpu time 1.6583: real time 1.6574 EDDIAG: cpu time 40.0191: real time 40.0032 RMM-DIIS: cpu time 116.6052: real time 116.5535 ORTHCH: cpu time 11.3804: real time 11.3805 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5410: real time 9.5351 MIXING: cpu time 0.0585: real time 0.0584 -------------------------------------------- LOOP: cpu time 179.7203: real time 179.6459 eigenvalue-minimisations : 26273 total energy-change (2. order) : 0.1038490E-03 (-0.3218840E-03) number of electron 1920.0000048 magnetization augmentation part 904.6667843 magnetization Broyden mixing: rms(total) = 0.86987E-02 rms(broyden)= 0.86984E-02 rms(prec ) = 0.13511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5674 0.8803 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.35751506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58482384 PAW double counting = 199272.06742543 -199824.14490633 entropy T*S EENTRO = 0.14334087 eigenvalues EBANDS = -27923.47513956 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75566856 eV energy without entropy = -1495.89900942 energy(sigma->0) = -1495.79150377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- POTLOK: cpu time 0.3882: real time 0.3881 SETDIJ: cpu time 1.6439: real time 1.6432 EDDIAG: cpu time 39.8430: real time 39.8282 RMM-DIIS: cpu time 88.2471: real time 88.2067 ORTHCH: cpu time 11.3435: real time 11.3445 DOS: cpu time 0.0656: real time 0.0656 CHARGE: cpu time 9.5324: real time 9.5267 MIXING: cpu time 0.0672: real time 0.0671 -------------------------------------------- LOOP: cpu time 151.1309: real time 151.0701 eigenvalue-minimisations : 19931 total energy-change (2. order) : 0.1384548E-03 (-0.1046750E-04) number of electron 1920.0000048 magnetization augmentation part 904.6667712 magnetization Broyden mixing: rms(total) = 0.37090E-02 rms(broyden)= 0.37085E-02 rms(prec ) = 0.43587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4783 0.6546 0.5663 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36223812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58475956 PAW double counting = 199272.06578966 -199824.14351470 entropy T*S EENTRO = 0.14310096 eigenvalues EBANDS = -27923.46972972 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75553010 eV energy without entropy = -1495.89863106 energy(sigma->0) = -1495.79130534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- POTLOK: cpu time 0.3976: real time 0.3975 SETDIJ: cpu time 1.6496: real time 1.6489 EDDIAG: cpu time 39.9037: real time 39.8883 RMM-DIIS: cpu time 98.9996: real time 98.9610 ORTHCH: cpu time 11.3660: real time 11.3667 DOS: cpu time 0.0656: real time 0.0656 CHARGE: cpu time 9.5459: real time 9.5400 MIXING: cpu time 0.0614: real time 0.0614 -------------------------------------------- LOOP: cpu time 161.9894: real time 161.9293 eigenvalue-minimisations : 22373 total energy-change (2. order) : 0.5138951E-05 (-0.9779434E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667711 magnetization Broyden mixing: rms(total) = 0.28034E-02 rms(broyden)= 0.28030E-02 rms(prec ) = 0.30298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7507 1.2666 1.2666 0.2751 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36181526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58476793 PAW double counting = 199272.07759357 -199824.15524872 entropy T*S EENTRO = 0.14318580 eigenvalues EBANDS = -27923.47031054 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75552496 eV energy without entropy = -1495.89871076 energy(sigma->0) = -1495.79132141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- POTLOK: cpu time 0.3954: real time 0.3953 SETDIJ: cpu time 1.6537: real time 1.6529 EDDIAG: cpu time 39.9943: real time 39.9802 RMM-DIIS: cpu time 83.8348: real time 83.7965 ORTHCH: cpu time 11.3887: real time 11.3904 DOS: cpu time 0.0663: real time 0.0663 CHARGE: cpu time 9.5193: real time 9.5131 MIXING: cpu time 0.0654: real time 0.0654 -------------------------------------------- LOOP: cpu time 146.9179: real time 146.8599 eigenvalue-minimisations : 18704 total energy-change (2. order) :-0.5751237E-05 (-0.3558718E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667823 magnetization Broyden mixing: rms(total) = 0.24210E-02 rms(broyden)= 0.24205E-02 rms(prec ) = 0.31484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7924 1.5923 1.5923 0.3324 0.2503 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36124553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58473171 PAW double counting = 199272.08042751 -199824.15808750 entropy T*S EENTRO = 0.14316310 eigenvalues EBANDS = -27923.47082226 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75553071 eV energy without entropy = -1495.89869381 energy(sigma->0) = -1495.79132149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- POTLOK: cpu time 0.3941: real time 0.3939 SETDIJ: cpu time 1.6523: real time 1.6516 EDDIAG: cpu time 39.8422: real time 39.8280 RMM-DIIS: cpu time 74.6077: real time 74.5773 ORTHCH: cpu time 11.3280: real time 11.3294 DOS: cpu time 0.0663: real time 0.0663 CHARGE: cpu time 9.5441: real time 9.5380 MIXING: cpu time 0.0704: real time 0.0704 -------------------------------------------- LOOP: cpu time 137.5050: real time 137.4550 eigenvalue-minimisations : 16717 total energy-change (2. order) : 0.6191549E-05 (-0.2591013E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667944 magnetization Broyden mixing: rms(total) = 0.95768E-03 rms(broyden)= 0.95650E-03 rms(prec ) = 0.14107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7971 1.6928 1.6928 0.6952 0.2813 0.1911 0.2297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36163281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58469833 PAW double counting = 199272.08529687 -199824.16292828 entropy T*S EENTRO = 0.14314988 eigenvalues EBANDS = -27923.47041077 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75552452 eV energy without entropy = -1495.89867441 energy(sigma->0) = -1495.79131199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- POTLOK: cpu time 0.3922: real time 0.3921 SETDIJ: cpu time 1.6466: real time 1.6458 EDDIAG: cpu time 39.8653: real time 39.8510 RMM-DIIS: cpu time 81.0531: real time 81.0203 ORTHCH: cpu time 11.3788: real time 11.3800 DOS: cpu time 0.0649: real time 0.0650 CHARGE: cpu time 9.5534: real time 9.5478 MIXING: cpu time 0.0718: real time 0.0717 -------------------------------------------- LOOP: cpu time 144.0260: real time 143.9736 eigenvalue-minimisations : 18157 total energy-change (2. order) :-0.1640583E-05 (-0.2536684E-05) number of electron 1920.0000048 magnetization augmentation part 904.6667982 magnetization Broyden mixing: rms(total) = 0.12965E-02 rms(broyden)= 0.12957E-02 rms(prec ) = 0.16559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 2.0425 1.1629 1.1629 0.2650 0.2650 0.1881 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36133234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58471283 PAW double counting = 199272.08841812 -199824.16598201 entropy T*S EENTRO = 0.14317391 eigenvalues EBANDS = -27923.47081893 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75552616 eV energy without entropy = -1495.89870007 energy(sigma->0) = -1495.79131964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 9) --------------------------------------- POTLOK: cpu time 0.3915: real time 0.3914 SETDIJ: cpu time 1.6545: real time 1.6537 EDDIAG: cpu time 39.9477: real time 39.9329 RMM-DIIS: cpu time 63.7445: real time 63.7191 ORTHCH: cpu time 11.3100: real time 11.3113 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5723: real time 9.5663 MIXING: cpu time 0.0723: real time 0.0723 -------------------------------------------- LOOP: cpu time 126.7579: real time 126.7121 eigenvalue-minimisations : 14224 total energy-change (2. order) : 0.2963789E-05 (-0.3261066E-06) number of electron 1920.0000048 magnetization augmentation part 904.6667842 magnetization Broyden mixing: rms(total) = 0.60418E-03 rms(broyden)= 0.60237E-03 rms(prec ) = 0.72681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6985 2.0538 1.1651 1.1651 0.2837 0.2837 0.2468 0.1884 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36197703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58472793 PAW double counting = 199272.08955730 -199824.16710439 entropy T*S EENTRO = 0.14315888 eigenvalues EBANDS = -27923.47018814 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75552320 eV energy without entropy = -1495.89868208 energy(sigma->0) = -1495.79131292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 10) --------------------------------------- POTLOK: cpu time 0.3936: real time 0.3934 SETDIJ: cpu time 1.6501: real time 1.6492 EDDIAG: cpu time 39.8173: real time 39.8033 RMM-DIIS: cpu time 51.2089: real time 51.1856 ORTHCH: cpu time 11.7132: real time 11.7161 DOS: cpu time 0.0613: real time 0.0613 -------------------------------------------- LOOP: cpu time 104.8442: real time 104.8089 eigenvalue-minimisations : 11413 total energy-change (2. order) : 0.3366149E-06 (-0.1111290E-06) number of electron 1920.0000048 magnetization augmentation part 904.6667842 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.32060738 -Hartree energ DENC = -37696.36200385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58472854 PAW double counting = 199272.09046434 -199824.16800276 entropy T*S EENTRO = 0.14315979 eigenvalues EBANDS = -27923.47017118 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75552286 eV energy without entropy = -1495.89868265 energy(sigma->0) = -1495.79131281 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0942 2 -51.0989 3 -51.0930 4 -51.0968 5 -51.1105 6 -51.1012 7 -51.0657 8 -51.0810 9 -51.1134 10 -51.0612 11 -51.0759 12 -51.0675 13 -51.1017 14 -50.9599 15 -51.0529 16 -51.0667 17 -51.0769 18 -51.0546 19 -50.9590 20 -51.0979 21 -51.0783 22 -51.0750 23 -51.0821 24 -51.1074 25 -51.0943 26 -51.0992 27 -51.0931 28 -51.0964 29 -51.1105 30 -51.1020 31 -51.0661 32 -51.0800 33 -51.1141 34 -51.0618 35 -51.0765 36 -51.0669 37 -51.1025 38 -50.9617 39 -51.0520 40 -51.0663 41 -51.0782 42 -51.0552 43 -50.9590 44 -51.0981 45 -51.0787 46 -51.0749 47 -51.0811 48 -51.1075 49 -51.1030 50 -51.0993 51 -51.0862 52 -51.0879 53 -51.1129 54 -51.0795 55 -51.0406 56 -51.0613 57 -51.1085 58 -51.0044 59 -50.9218 60 -51.0668 61 -51.0891 62 -51.0512 63 -50.9148 64 -51.0936 65 -51.0829 66 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0.001125 0.000099 0.000193 58.23722 3.88856 18.69686 -0.000788 0.001312 -0.001197 48.90486 2.79498 3.42224 -0.002365 0.001247 -0.000354 53.55455 3.22495 8.51951 0.000118 -0.001916 -0.001544 58.20751 3.76364 13.60231 0.001279 0.001012 -0.000110 62.88750 3.80516 18.69639 0.000566 0.000565 -0.000972 53.57778 3.09494 3.39648 0.001481 -0.000154 0.000649 58.22353 3.42329 8.48114 -0.000322 -0.000110 0.001426 62.87515 3.70191 13.59345 -0.000458 0.000518 -0.000773 67.53832 3.83501 18.70020 -0.000202 0.000196 -0.001090 58.23872 0.37016 3.39860 -0.000555 -0.000940 0.000680 62.88589 3.50748 8.50378 0.000493 0.000278 -0.002135 67.53874 3.73785 13.60243 0.000323 0.000952 -0.000023 72.19671 3.97566 18.69781 -0.000733 0.001230 0.000773 ----------------------------------------------------------------------------------- total drift: 0.002701 -0.001483 -0.006262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75552286 eV energy without entropy= -1495.89868265 energy(sigma->0) = -1495.79131281 d Force = 0.2261419E-04[-0.306E-05, 0.483E-04] d Energy = 0.1873638E-04 0.388E-05 d Force =-0.2128757E+00[-0.215E+00,-0.211E+00] d Ewald =-0.2128804E+00 0.472E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0921: real time 2.0914 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.6812: real time 0.7100 FEWALD: cpu time 0.0169: real time 0.0169 real space projection operators: total allocation : 316214.44 KBytes max/ min on nodes : 4954.64 4930.17 ORTHCH: cpu time 23.9722: real time 23.9681 LOOP+: cpu time 1740.8792: real time 1740.2569 --------------------------------------- Iteration 23( 1) --------------------------------------- POTLOK: cpu time 0.3989: real time 0.4059 SETDIJ: cpu time 1.6656: real time 1.6646 EDDAV: cpu time 213.1991: real time 213.1121 DOS: cpu time 0.0653: real time 0.0653 CHARGE: cpu time 9.5684: real time 9.5624 MIXING: cpu time 0.0580: real time 0.0580 -------------------------------------------- LOOP: cpu time 224.9556: real time 224.8686 eigenvalue-minimisations : 18792 total energy-change (2. order) : 0.1777339E-02 (-0.1758776E-01) number of electron 1920.0000047 magnetization augmentation part 904.6667788 magnetization Broyden mixing: rms(total) = 0.78825E-02 rms(broyden)= 0.78821E-02 rms(prec ) = 0.80754E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38821221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58482047 PAW double counting = 199272.09077327 -199824.16830361 entropy T*S EENTRO = 0.14324410 eigenvalues EBANDS = -27923.46788453 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75374586 eV energy without entropy = -1495.89698996 energy(sigma->0) = -1495.78955688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- POTLOK: cpu time 0.3967: real time 0.3966 SETDIJ: cpu time 1.6464: real time 1.6455 EDDIAG: cpu time 39.9708: real time 39.9568 RMM-DIIS: cpu time 83.0239: real time 82.9912 ORTHCH: cpu time 11.3452: real time 11.3469 DOS: cpu time 0.0632: real time 0.0632 CHARGE: cpu time 9.5506: real time 9.5448 MIXING: cpu time 0.0599: real time 0.0598 -------------------------------------------- LOOP: cpu time 146.0568: real time 146.0049 eigenvalue-minimisations : 18756 total energy-change (2. order) :-0.1980286E-02 (-0.2058291E-02) number of electron 1920.0000047 magnetization augmentation part 904.6668243 magnetization Broyden mixing: rms(total) = 0.45303E-02 rms(broyden)= 0.45299E-02 rms(prec ) = 0.54544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7741 0.7741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38433220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58471723 PAW double counting = 199272.20729689 -199824.28497752 entropy T*S EENTRO = 0.14319006 eigenvalues EBANDS = -27923.47343726 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75572614 eV energy without entropy = -1495.89891621 energy(sigma->0) = -1495.79152366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- POTLOK: cpu time 0.4140: real time 0.4139 SETDIJ: cpu time 1.6647: real time 1.6639 EDDIAG: cpu time 40.1444: real time 40.1309 RMM-DIIS: cpu time 112.8902: real time 112.8454 ORTHCH: cpu time 11.4115: real time 11.4138 DOS: cpu time 0.0660: real time 0.0660 CHARGE: cpu time 9.5466: real time 9.5407 MIXING: cpu time 0.0659: real time 0.0659 -------------------------------------------- LOOP: cpu time 176.2034: real time 176.1404 eigenvalue-minimisations : 25421 total energy-change (2. order) : 0.9480675E-04 (-0.2046201E-03) number of electron 1920.0000047 magnetization augmentation part 904.6667306 magnetization Broyden mixing: rms(total) = 0.59928E-02 rms(broyden)= 0.59924E-02 rms(prec ) = 0.88026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5725 0.8380 0.3070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38620791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58475184 PAW double counting = 199272.19779466 -199824.27521395 entropy T*S EENTRO = 0.14332173 eigenvalues EBANDS = -27923.47189435 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75563134 eV energy without entropy = -1495.89895307 energy(sigma->0) = -1495.79146177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- POTLOK: cpu time 0.3943: real time 0.3942 SETDIJ: cpu time 1.6531: real time 1.6522 EDDIAG: cpu time 40.0014: real time 39.9863 RMM-DIIS: cpu time 87.9606: real time 87.9220 ORTHCH: cpu time 11.3653: real time 11.3674 DOS: cpu time 0.0649: real time 0.0649 CHARGE: cpu time 9.5937: real time 9.5881 MIXING: cpu time 0.0649: real time 0.0649 -------------------------------------------- LOOP: cpu time 151.0981: real time 151.0398 eigenvalue-minimisations : 19882 total energy-change (2. order) : 0.6233252E-04 (-0.6601498E-05) number of electron 1920.0000047 magnetization augmentation part 904.6668059 magnetization Broyden mixing: rms(total) = 0.30000E-02 rms(broyden)= 0.29996E-02 rms(prec ) = 0.39681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4880 0.6124 0.6124 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38490302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58470650 PAW double counting = 199272.17065430 -199824.24816573 entropy T*S EENTRO = 0.14320390 eigenvalues EBANDS = -27923.47288161 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75556901 eV energy without entropy = -1495.89877290 energy(sigma->0) = -1495.79136998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- POTLOK: cpu time 0.3940: real time 0.3939 SETDIJ: cpu time 1.6483: real time 1.6476 EDDIAG: cpu time 39.9611: real time 39.9462 RMM-DIIS: cpu time 92.1765: real time 92.1600 ORTHCH: cpu time 11.3594: real time 11.3709 DOS: cpu time 0.0642: real time 0.0642 CHARGE: cpu time 9.5834: real time 9.5770 MIXING: cpu time 0.0640: real time 0.0640 -------------------------------------------- LOOP: cpu time 155.2511: real time 155.2237 eigenvalue-minimisations : 20807 total energy-change (2. order) : 0.4685193E-05 (-0.6306549E-05) number of electron 1920.0000047 magnetization augmentation part 904.6668039 magnetization Broyden mixing: rms(total) = 0.22645E-02 rms(broyden)= 0.22640E-02 rms(prec ) = 0.24676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 1.1946 1.1946 0.2933 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38431990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58472344 PAW double counting = 199272.16467341 -199824.24216027 entropy T*S EENTRO = 0.14322935 eigenvalues EBANDS = -27923.47352700 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75556432 eV energy without entropy = -1495.89879367 energy(sigma->0) = -1495.79137166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- POTLOK: cpu time 0.4150: real time 0.4280 SETDIJ: cpu time 1.6501: real time 1.6493 EDDIAG: cpu time 39.8276: real time 39.8236 RMM-DIIS: cpu time 81.4537: real time 81.4217 ORTHCH: cpu time 11.2783: real time 11.2807 DOS: cpu time 0.0659: real time 0.0659 CHARGE: cpu time 9.7912: real time 9.7851 MIXING: cpu time 0.0740: real time 0.0740 -------------------------------------------- LOOP: cpu time 144.5557: real time 144.5283 eigenvalue-minimisations : 18271 total energy-change (2. order) :-0.4499714E-05 (-0.3075333E-05) number of electron 1920.0000047 magnetization augmentation part 904.6667750 magnetization Broyden mixing: rms(total) = 0.21625E-02 rms(broyden)= 0.21620E-02 rms(prec ) = 0.26452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7912 1.5862 1.5862 0.3348 0.2511 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38547785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58473907 PAW double counting = 199272.14063732 -199824.21808499 entropy T*S EENTRO = 0.14324714 eigenvalues EBANDS = -27923.47244616 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75556882 eV energy without entropy = -1495.89881596 energy(sigma->0) = -1495.79138060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- POTLOK: cpu time 0.4423: real time 0.4422 SETDIJ: cpu time 1.9026: real time 1.9016 EDDIAG: cpu time 40.1598: real time 40.1452 RMM-DIIS: cpu time 74.1087: real time 74.0776 ORTHCH: cpu time 11.3171: real time 11.3172 DOS: cpu time 0.0659: real time 0.0658 CHARGE: cpu time 9.5523: real time 9.5465 MIXING: cpu time 0.0656: real time 0.0656 -------------------------------------------- LOOP: cpu time 137.6142: real time 137.5619 eigenvalue-minimisations : 16609 total energy-change (2. order) : 0.4752597E-05 (-0.2064541E-05) number of electron 1920.0000047 magnetization augmentation part 904.6667997 magnetization Broyden mixing: rms(total) = 0.94613E-03 rms(broyden)= 0.94494E-03 rms(prec ) = 0.13539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7650 1.6588 1.6588 0.5527 0.2881 0.1916 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38524033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58474206 PAW double counting = 199272.11341973 -199824.19079506 entropy T*S EENTRO = 0.14323335 eigenvalues EBANDS = -27923.47274045 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75556407 eV energy without entropy = -1495.89879742 energy(sigma->0) = -1495.79137240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- POTLOK: cpu time 0.3881: real time 0.3880 SETDIJ: cpu time 1.6527: real time 1.6516 EDDIAG: cpu time 39.8471: real time 39.8315 RMM-DIIS: cpu time 79.5865: real time 79.5514 ORTHCH: cpu time 11.3275: real time 11.3286 DOS: cpu time 0.0641: real time 0.0640 CHARGE: cpu time 9.5880: real time 9.5820 MIXING: cpu time 0.0710: real time 0.0709 -------------------------------------------- LOOP: cpu time 142.5249: real time 142.4681 eigenvalue-minimisations : 17852 total energy-change (2. order) : 0.8448842E-07 (-0.1511029E-05) number of electron 1920.0000047 magnetization augmentation part 904.6667885 magnetization Broyden mixing: rms(total) = 0.89380E-03 rms(broyden)= 0.89256E-03 rms(prec ) = 0.11450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7495 1.9808 1.1601 1.1601 0.2752 0.2752 0.1848 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38514167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58474413 PAW double counting = 199272.10359911 -199824.18096341 entropy T*S EENTRO = 0.14322301 eigenvalues EBANDS = -27923.47284181 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75556398 eV energy without entropy = -1495.89878699 energy(sigma->0) = -1495.79136974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- POTLOK: cpu time 0.3931: real time 0.3930 SETDIJ: cpu time 1.6561: real time 1.6555 EDDIAG: cpu time 39.9807: real time 39.9657 RMM-DIIS: cpu time 54.7067: real time 54.6836 ORTHCH: cpu time 11.3382: real time 11.3393 DOS: cpu time 0.0650: real time 0.0650 CHARGE: cpu time 9.5541: real time 9.5480 MIXING: cpu time 0.0721: real time 0.0721 -------------------------------------------- LOOP: cpu time 117.7661: real time 117.7222 eigenvalue-minimisations : 12136 total energy-change (2. order) : 0.1362496E-05 (-0.1596640E-06) number of electron 1920.0000047 magnetization augmentation part 904.6667967 magnetization Broyden mixing: rms(total) = 0.47093E-03 rms(broyden)= 0.46861E-03 rms(prec ) = 0.56198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 2.0213 1.1664 1.1664 0.2928 0.2928 0.2550 0.2009 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38503333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58473780 PAW double counting = 199272.10001204 -199824.17735087 entropy T*S EENTRO = 0.14323383 eigenvalues EBANDS = -27923.47297875 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75556262 eV energy without entropy = -1495.89879645 energy(sigma->0) = -1495.79137108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- POTLOK: cpu time 0.3946: real time 0.3945 SETDIJ: cpu time 1.6614: real time 1.6607 EDDIAG: cpu time 39.8835: real time 39.8699 RMM-DIIS: cpu time 48.0417: real time 48.0220 ORTHCH: cpu time 11.3689: real time 11.3705 DOS: cpu time 0.0645: real time 0.0645 -------------------------------------------- LOOP: cpu time 101.4146: real time 101.3821 eigenvalue-minimisations : 10625 total energy-change (2. order) : 0.2541055E-06 (-0.6572700E-07) number of electron 1920.0000047 magnetization augmentation part 904.6667967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12097.78270103 Ewald energy TEWEN = -154257.29509298 -Hartree energ DENC = -37696.38506594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6656.58473759 PAW double counting = 199272.10025879 -199824.17759052 entropy T*S EENTRO = 0.14323267 eigenvalues EBANDS = -27923.47295161 atomic energy EATOM = 200178.96420860 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1495.75556237 eV energy without entropy = -1495.89879504 energy(sigma->0) = -1495.79137053 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 (the norm of the test charge is 1.0000) 1 -51.0943 2 -51.0988 3 -51.0932 4 -51.0967 5 -51.1106 6 -51.1012 7 -51.0656 8 -51.0811 9 -51.1134 10 -51.0610 11 -51.0760 12 -51.0676 13 -51.1017 14 -50.9598 15 -51.0526 16 -51.0667 17 -51.0770 18 -51.0548 19 -50.9588 20 -51.0980 21 -51.0784 22 -51.0750 23 -51.0821 24 -51.1075 25 -51.0945 26 -51.0992 27 -51.0932 28 -51.0964 29 -51.1106 30 -51.1020 31 -51.0660 32 -51.0800 33 -51.1140 34 -51.0616 35 -51.0767 36 -51.0671 37 -51.1025 38 -50.9615 39 -51.0518 40 -51.0663 41 -51.0783 42 -51.0555 43 -50.9589 44 -51.0982 45 -51.0788 46 -51.0749 47 -51.0811 48 -51.1076 49 -51.1030 50 -51.0992 51 -51.0862 52 -51.0880 53 -51.1129 54 -51.0793 55 -51.0406 56 -51.0612 57 -51.1084 58 -51.0043 59 -50.9220 60 -51.0669 61 -51.0891 62 -51.0514 63 -50.9147 64 -51.0936 65 -51.0830 66 -51.0696 67 -51.0521 68 -51.1093 69 -51.0823 70 -51.0884 71 -51.0909 72 -51.1077 73 -51.1022 74 -51.0992 75 -51.0865 76 -51.0888 77 -51.1123 78 -51.0800 79 -51.0414 80 -51.0609 81 -51.1085 82 -51.0057 83 -50.9198 84 -51.0660 85 -51.0894 86 -51.0521 87 -50.9143 88 -51.0932 89 -51.0839 90 -51.0704 91 -51.0513 92 -51.1083 93 -51.0832 94 -51.0888 95 -51.0905 96 -51.1071 97 -51.1070 98 -51.0905 99 -51.0887 100 -51.0833 101 -51.1084 102 -51.0516 103 -51.0704 104 -51.0838 105 -51.0932 106 -50.9146 107 -51.0524 108 -51.0892 109 -51.0660 110 -50.9198 111 -51.0044 112 -51.1084 113 -51.0608 114 -51.0414 115 -51.0795 116 -51.1123 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0.000086 21.08198 2.82486 8.54309 -0.000671 -0.000985 0.000884 25.62395 1.66183 13.67486 0.001109 -0.000036 0.000147 30.28769 1.81131 18.69901 -0.000661 -0.000598 -0.000401 20.95546 2.90357 3.42129 -0.000969 -0.000342 0.000242 25.60474 2.47606 8.51963 0.000279 0.001217 -0.000617 30.25919 1.93734 13.60455 0.000677 -0.000543 0.000235 34.93815 1.89496 18.69830 0.000559 -0.000599 0.000473 25.62820 2.60398 3.39573 0.000942 0.000248 0.000294 30.27387 2.27605 8.48192 -0.000092 0.000193 -0.000145 34.92575 1.99891 13.59526 -0.000283 -0.000014 -0.000154 39.58842 1.86484 18.70199 -0.000439 -0.000133 -0.000861 30.28877 2.41302 3.39783 -0.000726 0.000467 0.000356 34.93562 2.19120 8.50455 0.000782 0.000313 -0.000626 39.58836 1.96187 13.60409 -0.000038 -0.000645 -0.000551 44.24629 1.72293 18.69917 0.000105 -0.000192 0.000978 34.94552 2.32669 3.40821 -0.000072 0.000424 -0.000385 39.61137 2.16434 8.50520 0.001287 -0.000423 -0.000847 44.25252 1.83301 13.62171 -0.001146 -0.000170 0.000069 48.91110 1.47892 18.71541 0.000487 0.000358 0.000372 39.60272 2.34797 3.41292 0.000710 0.000033 -0.000301 44.25388 2.12099 8.57908 0.000145 -0.000382 -0.000356 48.92994 1.56187 13.67759 0.000344 -0.000143 -0.001107 53.57657 4.09592 18.70795 0.000098 0.000248 -0.000972 44.25579 2.51350 3.38989 -0.000118 0.000212 -0.000262 49.02990 2.87556 8.54446 -0.000817 0.001088 0.000484 53.57171 1.12311 13.67354 0.001182 -0.000166 -0.000031 58.23734 3.88899 18.69697 -0.000468 0.000992 -0.000580 48.90446 2.79527 3.42201 -0.000900 0.000907 0.000239 53.55443 3.22480 8.51937 0.000599 -0.001609 -0.000828 58.20760 3.76390 13.60243 0.000383 0.000412 0.000502 62.88757 3.80545 18.69626 0.000459 0.000667 0.000583 53.57763 3.09491 3.39657 0.001072 -0.000097 0.000521 58.22343 3.42296 8.48134 0.000082 0.000146 0.000394 62.87516 3.70211 13.59334 -0.000410 0.000075 0.000022 67.53819 3.83524 18.69999 -0.000088 0.000287 -0.001003 58.23869 0.36985 3.39876 -0.001063 -0.000571 0.000575 62.88592 3.50746 8.50362 0.000302 -0.000250 -0.000312 67.53884 3.73816 13.60239 -0.000173 0.000829 -0.000591 72.19655 3.97612 18.69753 0.000370 0.000404 0.000996 ----------------------------------------------------------------------------------- total drift: 0.003192 -0.003334 -0.006051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1495.75556237 eV energy without entropy= -1495.89879504 energy(sigma->0) = -1495.79137053 d Force = 0.3782383E-04[ 0.181E-04, 0.576E-04] d Energy = 0.3950461E-04-0.168E-05 d Force =-0.2551371E-01[-0.268E-01,-0.242E-01] d Ewald =-0.2551440E-01 0.690E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 2.0912: real time 2.0904 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000040 1 .order -0.000038 -0.000058 -0.000018 (g-gl).g = 0.225E-04 g.g = 0.217E-04 gl.gl = 0.366E-04 g(Force) = 0.217E-04 g(Stress)= 0.000E+00 ortho =-0.125E-05 gamma = 0.61490 trial = 2.75562 opt step = 4.01450 (harmonic = 4.01450) maximal distance =0.00115288 next E = -1495.755565 (d E = -0.00004) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation LOOP+: cpu time 1687.9688: real time 1687.3999 4ORBIT: cpu time 0.0000: real time 0.0000 total amount of memory used by VASP MPI-rank0 199751. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 45763. kBytes fftplans : 21449. kBytes grid : 12250. kBytes one-center: 46. kBytes wavefun : 90243. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 43883.078 User time (sec): 38794.747 System time (sec): 5088.333 Elapsed time (sec): 43878.475 Maximum memory used (kb): 425900. Average memory used (kb): 0. Minor page faults: 9778161 Major page faults: 70 Voluntary context switches: 250055