Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Mo bcc Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 [3.140962809324265] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.70481405 0. 0. ] [ 0. 15.70481405 0. ] [ 0. 0. 15.70481405]] Unrelaxed Cell Vector: [15.704814046621324, 0.0, 15.704814046621324, 0.0, 0.0, 15.704814046621324] Unrelaxed Cell Energy: -1688.450603486363 Energy of Unrelaxed Cell With Vacancy: -1688.450603486363 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:30 -1674.942999* 1.6772 FIRE: 1 13:44:30 -1675.167081* 1.4073 FIRE: 2 13:44:30 -1675.493368* 0.9693 FIRE: 3 13:44:30 -1675.812324* 0.6101 FIRE: 4 13:44:30 -1676.092140* 0.5812 FIRE: 5 13:44:30 -1676.316604* 0.4311 FIRE: 6 13:44:30 -1676.462584* 0.3186 FIRE: 7 13:44:30 -1676.538884* 0.3942 FIRE: 8 13:44:30 -1676.577722* 0.3995 FIRE: 9 13:44:30 -1676.593996* 0.3776 FIRE: 10 13:44:30 -1676.623544* 0.3353 FIRE: 11 13:44:30 -1676.661068* 0.2759 FIRE: 12 13:44:30 -1676.700194* 0.2440 FIRE: 13 13:44:30 -1676.734902* 0.2016 FIRE: 14 13:44:30 -1676.760790* 0.1462 FIRE: 15 13:44:30 -1676.775910* 0.0892 FIRE: 16 13:44:30 -1676.780917* 0.0978 FIRE: 17 13:44:30 -1676.781233* 0.0963 FIRE: 18 13:44:30 -1676.781841* 0.0933 FIRE: 19 13:44:30 -1676.782696* 0.0889 FIRE: 20 13:44:30 -1676.783735* 0.0832 FIRE: 21 13:44:30 -1676.784886* 0.0764 FIRE: 22 13:44:30 -1676.786072* 0.0687 FIRE: 23 13:44:30 -1676.787223* 0.0604 FIRE: 24 13:44:30 -1676.788384* 0.0509 FIRE: 25 13:44:30 -1676.789472* 0.0448 FIRE: 26 13:44:30 -1676.790412* 0.0459 FIRE: 27 13:44:30 -1676.791174* 0.0435 FIRE: 28 13:44:30 -1676.791791* 0.0366 FIRE: 29 13:44:30 -1676.792343* 0.0377 FIRE: 30 13:44:30 -1676.792898* 0.0420 FIRE: 31 13:44:30 -1676.793470* 0.0409 FIRE: 32 13:44:30 -1676.794013* 0.0332 FIRE: 33 13:44:30 -1676.794464* 0.0347 FIRE: 34 13:44:30 -1676.794755* 0.0324 FIRE: 35 13:44:30 -1676.794805* 0.0307 FIRE: 36 13:44:30 -1676.794896* 0.0274 FIRE: 37 13:44:30 -1676.795015* 0.0228 FIRE: 38 13:44:30 -1676.795140* 0.0170 FIRE: 39 13:44:30 -1676.795255* 0.0105 FIRE: 40 13:44:30 -1676.795345* 0.0065 FIRE: 41 13:44:30 -1676.795404* 0.0065 FIRE: 42 13:44:30 -1676.795437* 0.0084 FIRE: 43 13:44:30 -1676.795450* 0.0125 FIRE: 44 13:44:30 -1676.795453* 0.0123 FIRE: 45 13:44:30 -1676.795457* 0.0118 FIRE: 46 13:44:30 -1676.795464* 0.0111 FIRE: 47 13:44:30 -1676.795472* 0.0102 FIRE: 48 13:44:30 -1676.795481* 0.0091 FIRE: 49 13:44:30 -1676.795490* 0.0078 FIRE: 50 13:44:30 -1676.795499* 0.0064 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.893930 Iterations: 271 Function evaluations: 547 Current VFE: 4.8939296175262825 Energy of Supercell: -1688.450603486363 Unrelaxed Cell Volume: 3873.4539347112523 Current Relaxed Cell Volume: 3867.8141200914215 Current Relaxation Volume: 5.639814619830759 Current Cell: [[1.56971900e+01 0.00000000e+00 0.00000000e+00] [1.87158058e-05 1.56971864e+01 0.00000000e+00] [3.84035485e-05 5.55546709e-05 1.56971881e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:38 -1676.802871* 0.0102 FIRE: 1 13:44:38 -1676.802885* 0.0078 FIRE: 2 13:44:38 -1676.802900* 0.0036 FIRE: 3 13:44:38 -1676.802908* 0.0037 FIRE: 4 13:44:38 -1676.802910* 0.0039 FIRE: 5 13:44:38 -1676.802911* 0.0035 FIRE: 6 13:44:38 -1676.802913* 0.0030 FIRE: 7 13:44:38 -1676.802916* 0.0022 FIRE: 8 13:44:38 -1676.802918* 0.0014 FIRE: 9 13:44:38 -1676.802919* 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.893882 Iterations: 349 Function evaluations: 632 Current VFE: 4.893881906299839 Energy of Supercell: -1688.450603486363 Unrelaxed Cell Volume: 3873.4539347112523 Current Relaxed Cell Volume: 3867.808451502302 Current Relaxation Volume: 5.6454832089502816 Current Cell: [[ 1.56971830e+01 0.00000000e+00 0.00000000e+00] [-1.80514861e-07 1.56971751e+01 0.00000000e+00] [ 8.82254488e-08 3.97067014e-07 1.56971835e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:45 -1676.802919* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.893882 Iterations: 114 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:48 -1676.802919* 0.0008 FIRE: 1 13:44:48 -1676.802920* 0.0007 FIRE: 2 13:44:48 -1676.802920* 0.0006 FIRE: 3 13:44:48 -1676.802921* 0.0006 FIRE: 4 13:44:48 -1676.802921* 0.0004 FIRE: 5 13:44:48 -1676.802922* 0.0003 FIRE: 6 13:44:48 -1676.802922* 0.0002 FIRE: 7 13:44:48 -1676.802922* 0.0002 FIRE: 8 13:44:48 -1676.802922* 0.0002 FIRE: 9 13:44:48 -1676.802922* 0.0001 FIRE: 10 13:44:48 -1676.802922* 0.0001 FIRE: 11 13:44:48 -1676.802922* 0.0001 FIRE: 12 13:44:48 -1676.802922* 0.0001 FIRE: 13 13:44:48 -1676.802922* 0.0001 FIRE: 14 13:44:48 -1676.802922* 0.0001 FIRE: 15 13:44:48 -1676.802922* 0.0001 FIRE: 16 13:44:48 -1676.802922* 0.0001 FIRE: 17 13:44:48 -1676.802922* 0.0000 FIRE: 18 13:44:48 -1676.802922* 0.0000 FIRE: 19 13:44:48 -1676.802922* 0.0000 FIRE: 20 13:44:48 -1676.802922* 0.0000 Optimization terminated successfully. Current function value: 4.893879 Iterations: 182 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.893879142392507 Vacancy Formation Energy (unrelaxed): 6.753802413956464 Unrelaxed Cell Volume: 3873.4539347112523 Relaxed Cell Volume: 3867.808451502302 Relaxation Volume: 5.6454832089502816 Relaxed Cell Vector: [15.697179527009965, -1.8365690488368227e-07, 15.69717923449261, 9.028891209790075e-08, 3.9265398571722326e-07, 15.697180946435221] Unrelaxed Cell Vector: [15.704814046621324, 0.0, 15.704814046621324, 0.0, 0.0, 15.704814046621324] Relaxed Cell: [[ 1.56971795e+01 0.00000000e+00 0.00000000e+00] [-1.83656905e-07 1.56971792e+01 0.00000000e+00] [ 9.02889121e-08 3.92653986e-07 1.56971809e+01]] Unrelaxed Cell: [[15.70481405 0. 0. ] [ 0. 15.70481405 0. ] [ 0. 0. 15.70481405]] Supercell Size: 6 Unrelaxed Cell: [[18.84577686 0. 0. ] [ 0. 18.84577686 0. ] [ 0. 0. 18.84577686]] Unrelaxed Cell Vector: [18.84577685594559, 0.0, 18.84577685594559, 0.0, 0.0, 18.84577685594559] Unrelaxed Cell Energy: -2917.642642822912 Energy of Unrelaxed Cell With Vacancy: -2917.642642822912 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:58 -2904.135038* 1.6772 FIRE: 1 13:44:58 -2904.359120* 1.4073 FIRE: 2 13:44:58 -2904.685406* 0.9693 FIRE: 3 13:44:58 -2905.004367* 0.6100 FIRE: 4 13:44:58 -2905.284207* 0.5813 FIRE: 5 13:44:58 -2905.508696* 0.4313 FIRE: 6 13:44:58 -2905.654711* 0.3198 FIRE: 7 13:44:58 -2905.731186* 0.3944 FIRE: 8 13:44:58 -2905.770489* 0.4003 FIRE: 9 13:44:58 -2905.787111* 0.3784 FIRE: 10 13:44:58 -2905.817568* 0.3363 FIRE: 11 13:44:59 -2905.856960* 0.2769 FIRE: 12 13:44:59 -2905.899426* 0.2438 FIRE: 13 13:44:59 -2905.939465* 0.2019 FIRE: 14 13:44:59 -2905.973037* 0.1480 FIRE: 15 13:44:59 -2905.998120* 0.0885 FIRE: 16 13:44:59 -2906.015761* 0.1012 FIRE: 17 13:44:59 -2906.024521* 0.1021 FIRE: 18 13:44:59 -2906.025008* 0.1958 FIRE: 19 13:44:59 -2906.025873* 0.1928 FIRE: 20 13:44:59 -2906.027546* 0.1868 FIRE: 21 13:44:59 -2906.029920* 0.1781 FIRE: 22 13:44:59 -2906.032847* 0.1666 FIRE: 23 13:44:59 -2906.036148* 0.1528 FIRE: 24 13:44:59 -2906.039635* 0.1368 FIRE: 25 13:44:59 -2906.043120* 0.1191 FIRE: 26 13:44:59 -2906.046772* 0.0980 FIRE: 27 13:44:59 -2906.050356* 0.0738 FIRE: 28 13:44:59 -2906.053595* 0.0577 FIRE: 29 13:44:59 -2906.056251* 0.0504 FIRE: 30 13:44:59 -2906.058270* 0.0408 FIRE: 31 13:44:59 -2906.059866* 0.0341 FIRE: 32 13:44:59 -2906.061429* 0.0451 FIRE: 33 13:44:59 -2906.063279* 0.0515 FIRE: 34 13:44:59 -2906.065388* 0.0480 FIRE: 35 13:44:59 -2906.067267* 0.0349 FIRE: 36 13:44:59 -2906.068206* 0.0217 FIRE: 37 13:44:59 -2906.068316* 0.0211 FIRE: 38 13:44:59 -2906.068521* 0.0200 FIRE: 39 13:44:59 -2906.068792* 0.0183 FIRE: 40 13:44:59 -2906.069094* 0.0160 FIRE: 41 13:44:59 -2906.069388* 0.0136 FIRE: 42 13:44:59 -2906.069640* 0.0128 FIRE: 43 13:44:59 -2906.069826* 0.0116 FIRE: 44 13:44:59 -2906.069939* 0.0097 FIRE: 45 13:45:00 -2906.069955* 0.0064 FIRE: 46 13:45:00 -2906.069957* 0.0063 FIRE: 47 13:45:00 -2906.069961* 0.0061 FIRE: 48 13:45:00 -2906.069966* 0.0058 FIRE: 49 13:45:00 -2906.069973* 0.0054 FIRE: 50 13:45:00 -2906.069981* 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.814360 Iterations: 318 Function evaluations: 603 Current VFE: 4.814359980833615 Energy of Supercell: -2917.642642822912 Unrelaxed Cell Volume: 6693.3283991810495 Current Relaxed Cell Volume: 6687.545385436279 Current Relaxation Volume: 5.783013744770869 Current Cell: [[1.88403522e+01 0.00000000e+00 0.00000000e+00] [4.80998473e-05 1.88403487e+01 0.00000000e+00] [3.94046777e-05 6.74765409e-05 1.88403423e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:17 -2906.074480* 0.0039 FIRE: 1 13:45:17 -2906.074491* 0.0032 FIRE: 2 13:45:17 -2906.074505* 0.0025 FIRE: 3 13:45:17 -2906.074516* 0.0017 FIRE: 4 13:45:17 -2906.074520* 0.0017 FIRE: 5 13:45:17 -2906.074520* 0.0016 FIRE: 6 13:45:18 -2906.074521* 0.0015 FIRE: 7 13:45:18 -2906.074522* 0.0014 FIRE: 8 13:45:18 -2906.074523* 0.0013 FIRE: 9 13:45:18 -2906.074524* 0.0012 FIRE: 10 13:45:18 -2906.074526* 0.0012 FIRE: 11 13:45:18 -2906.074527* 0.0011 FIRE: 12 13:45:18 -2906.074528* 0.0010 FIRE: 13 13:45:18 -2906.074529* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.814311 Iterations: 253 Function evaluations: 492 Current VFE: 4.814311272210944 Energy of Supercell: -2917.642642822912 Unrelaxed Cell Volume: 6693.3283991810495 Current Relaxed Cell Volume: 6687.546709553186 Current Relaxation Volume: 5.7816896278636705 Current Cell: [[1.88403489e+01 0.00000000e+00 0.00000000e+00] [5.60898020e-07 1.88403484e+01 0.00000000e+00] [5.69238590e-07 5.00874096e-07 1.88403495e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:27 -2906.074529* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.814311 Iterations: 108 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:33 -2906.074529* 0.0009 FIRE: 1 13:45:33 -2906.074530* 0.0008 FIRE: 2 13:45:33 -2906.074530* 0.0008 FIRE: 3 13:45:33 -2906.074531* 0.0007 FIRE: 4 13:45:33 -2906.074532* 0.0007 FIRE: 5 13:45:33 -2906.074533* 0.0006 FIRE: 6 13:45:33 -2906.074534* 0.0005 FIRE: 7 13:45:33 -2906.074535* 0.0004 FIRE: 8 13:45:33 -2906.074536* 0.0002 FIRE: 9 13:45:33 -2906.074536* 0.0002 FIRE: 10 13:45:33 -2906.074536* 0.0002 FIRE: 11 13:45:33 -2906.074536* 0.0002 FIRE: 12 13:45:33 -2906.074536* 0.0001 FIRE: 13 13:45:33 -2906.074536* 0.0001 FIRE: 14 13:45:33 -2906.074536* 0.0000 FIRE: 15 13:45:33 -2906.074536* 0.0001 FIRE: 16 13:45:33 -2906.074536* 0.0001 FIRE: 17 13:45:33 -2906.074536* 0.0000 FIRE: 18 13:45:33 -2906.074536* 0.0000 FIRE: 19 13:45:33 -2906.074536* 0.0000 FIRE: 20 13:45:33 -2906.074536* 0.0000 Optimization terminated successfully. Current function value: 4.814305 Iterations: 195 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.814304610978525 Vacancy Formation Energy (unrelaxed): 6.753802413923495 Unrelaxed Cell Volume: 6693.3283991810495 Relaxed Cell Volume: 6687.546709553186 Relaxation Volume: 5.7816896278636705 Relaxed Cell Vector: [18.840349545693325, 5.515946310482494e-07, 18.8403546633461, 5.764024365763105e-07, 5.137528899313606e-07, 18.840346545107153] Unrelaxed Cell Vector: [18.84577685594559, 0.0, 18.84577685594559, 0.0, 0.0, 18.84577685594559] Relaxed Cell: [[1.88403495e+01 0.00000000e+00 0.00000000e+00] [5.51594631e-07 1.88403547e+01 0.00000000e+00] [5.76402437e-07 5.13752890e-07 1.88403465e+01]] Unrelaxed Cell: [[18.84577686 0. 0. ] [ 0. 18.84577686 0. ] [ 0. 0. 18.84577686]] Supercell Size: 7 Unrelaxed Cell: [[21.98673967 0. 0. ] [ 0. 21.98673967 0. ] [ 0. 0. 21.98673967]] Unrelaxed Cell Vector: [21.986739665269855, 0.0, 21.986739665269855, 0.0, 0.0, 21.986739665269855] Unrelaxed Cell Energy: -4633.108455966805 Energy of Unrelaxed Cell With Vacancy: -4633.108455966805 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:41 -4619.600851* 1.6772 FIRE: 1 13:45:41 -4619.824933* 1.4073 FIRE: 2 13:45:41 -4620.151219* 0.9693 FIRE: 3 13:45:41 -4620.470177* 0.6100 FIRE: 4 13:45:41 -4620.750011* 0.5814 FIRE: 5 13:45:41 -4620.974491* 0.4313 FIRE: 6 13:45:41 -4621.120495* 0.3198 FIRE: 7 13:45:41 -4621.196955* 0.3944 FIRE: 8 13:45:41 -4621.236272* 0.4003 FIRE: 9 13:45:41 -4621.252899* 0.3785 FIRE: 10 13:45:41 -4621.283362* 0.3363 FIRE: 11 13:45:41 -4621.322757* 0.2770 FIRE: 12 13:45:41 -4621.365241* 0.2438 FIRE: 13 13:45:41 -4621.405381* 0.2019 FIRE: 14 13:45:41 -4621.439314* 0.1480 FIRE: 15 13:45:41 -4621.465359* 0.0888 FIRE: 16 13:45:41 -4621.485361* 0.1019 FIRE: 17 13:45:41 -4621.498955* 0.1038 FIRE: 18 13:45:41 -4621.507448* 0.1922 FIRE: 19 13:45:41 -4621.513951* 0.2607 FIRE: 20 13:45:41 -4621.522550* 0.2816 FIRE: 21 13:45:41 -4621.535448* 0.2390 FIRE: 22 13:45:42 -4621.550017* 0.1345 FIRE: 23 13:45:42 -4621.560739* 0.0879 FIRE: 24 13:45:42 -4621.565693* 0.0965 FIRE: 25 13:45:42 -4621.567838* 0.0840 FIRE: 26 13:45:42 -4621.571548* 0.0606 FIRE: 27 13:45:42 -4621.575880* 0.0431 FIRE: 28 13:45:42 -4621.579866* 0.0333 FIRE: 29 13:45:42 -4621.582833* 0.0354 FIRE: 30 13:45:42 -4621.584570* 0.0564 FIRE: 31 13:45:42 -4621.585247* 0.0628 FIRE: 32 13:45:42 -4621.585306* 0.0612 FIRE: 33 13:45:42 -4621.585419* 0.0581 FIRE: 34 13:45:42 -4621.585576* 0.0538 FIRE: 35 13:45:42 -4621.585762* 0.0481 FIRE: 36 13:45:42 -4621.585963* 0.0412 FIRE: 37 13:45:42 -4621.586163* 0.0334 FIRE: 38 13:45:42 -4621.586348* 0.0251 FIRE: 39 13:45:42 -4621.586523* 0.0156 FIRE: 40 13:45:42 -4621.586677* 0.0093 FIRE: 41 13:45:42 -4621.586800* 0.0089 FIRE: 42 13:45:42 -4621.586895* 0.0132 FIRE: 43 13:45:42 -4621.586974* 0.0195 FIRE: 44 13:45:42 -4621.587046* 0.0225 FIRE: 45 13:45:42 -4621.587111* 0.0219 FIRE: 46 13:45:42 -4621.587166* 0.0180 FIRE: 47 13:45:42 -4621.587214* 0.0131 FIRE: 48 13:45:42 -4621.587272* 0.0146 FIRE: 49 13:45:42 -4621.587344* 0.0125 FIRE: 50 13:45:42 -4621.587395* 0.0071 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.764351 Iterations: 377 Function evaluations: 687 Current VFE: 4.764350895592543 Energy of Supercell: -4633.108455966805 Unrelaxed Cell Volume: 10628.757596847667 Current Relaxed Cell Volume: 10622.90376845637 Current Relaxation Volume: 5.853828391296702 Current Cell: [[ 2.19827120e+01 0.00000000e+00 0.00000000e+00] [-1.30837117e-05 2.19827011e+01 0.00000000e+00] [ 2.76662368e-05 -2.30749151e-05 2.19826944e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:06 -4621.590303* 0.0070 FIRE: 1 13:46:06 -4621.590336* 0.0063 FIRE: 2 13:46:06 -4621.590384* 0.0050 FIRE: 3 13:46:06 -4621.590424* 0.0052 FIRE: 4 13:46:06 -4621.590449* 0.0065 FIRE: 5 13:46:06 -4621.590464* 0.0057 FIRE: 6 13:46:06 -4621.590468* 0.0030 FIRE: 7 13:46:06 -4621.590470* 0.0028 FIRE: 8 13:46:06 -4621.590471* 0.0024 FIRE: 9 13:46:06 -4621.590474* 0.0018 FIRE: 10 13:46:06 -4621.590477* 0.0011 FIRE: 11 13:46:06 -4621.590479* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.764175 Iterations: 304 Function evaluations: 571 Current VFE: 4.764174581774569 Energy of Supercell: -4633.108455966805 Unrelaxed Cell Volume: 10628.757596847667 Current Relaxed Cell Volume: 10622.90945778708 Current Relaxation Volume: 5.848139060586618 Current Cell: [[ 2.19827081e+01 0.00000000e+00 0.00000000e+00] [-1.05872213e-06 2.19827074e+01 0.00000000e+00] [ 3.99082688e-07 -1.61556464e-06 2.19827037e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:27 -4621.590479* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.764175 Iterations: 138 Function evaluations: 320 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:37 -4621.590479* 0.0009 FIRE: 1 13:46:37 -4621.590480* 0.0008 FIRE: 2 13:46:37 -4621.590481* 0.0007 FIRE: 3 13:46:37 -4621.590483* 0.0005 FIRE: 4 13:46:37 -4621.590484* 0.0007 FIRE: 5 13:46:37 -4621.590484* 0.0008 FIRE: 6 13:46:37 -4621.590485* 0.0008 FIRE: 7 13:46:37 -4621.590486* 0.0006 FIRE: 8 13:46:37 -4621.590486* 0.0005 FIRE: 9 13:46:37 -4621.590487* 0.0008 FIRE: 10 13:46:37 -4621.590487* 0.0008 FIRE: 11 13:46:37 -4621.590487* 0.0008 FIRE: 12 13:46:37 -4621.590487* 0.0007 FIRE: 13 13:46:37 -4621.590487* 0.0005 FIRE: 14 13:46:37 -4621.590487* 0.0004 FIRE: 15 13:46:37 -4621.590487* 0.0002 FIRE: 16 13:46:37 -4621.590487* 0.0002 FIRE: 17 13:46:37 -4621.590487* 0.0001 FIRE: 18 13:46:37 -4621.590487* 0.0001 FIRE: 19 13:46:38 -4621.590487* 0.0001 FIRE: 20 13:46:38 -4621.590487* 0.0001 Optimization terminated successfully. Current function value: 4.764166 Iterations: 179 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.764166080090035 Vacancy Formation Energy (unrelaxed): 6.753802413990343 Unrelaxed Cell Volume: 10628.757596847667 Relaxed Cell Volume: 10622.90945778708 Relaxation Volume: 5.848139060586618 Relaxed Cell Vector: [21.9827076152336, -1.0485376188864696e-06, 21.982707615048263, 4.0428655552788885e-07, -1.6599423455883929e-06, 21.982702690306066] Unrelaxed Cell Vector: [21.986739665269855, 0.0, 21.986739665269855, 0.0, 0.0, 21.986739665269855] Relaxed Cell: [[ 2.19827076e+01 0.00000000e+00 0.00000000e+00] [-1.04853762e-06 2.19827076e+01 0.00000000e+00] [ 4.04286556e-07 -1.65994235e-06 2.19827027e+01]] Unrelaxed Cell: [[21.98673967 0. 0. ] [ 0. 21.98673967 0. ] [ 0. 0. 21.98673967]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [6.753802413956464, 6.753802413923495, 6.753802413990343] Formation Energy By Size: [4.893879142392507, 4.814304610978525, 4.764166080090035] Relaxation Volume By Size: [5.6454832089502816, 5.7816896278636705, 5.848139060586618] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.75380241 6.75380241] Fitting Results: (array([6.75380241e+00, 9.78176574e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.89387914 4.81430461] Fitting Results: (array([ 4.70499894, 23.6100258 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.64548321 5.78168963] Fitting Results: (array([ 5.96878636, -40.41289352]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.75380241 6.75380241] Fitting Results: (array([ 6.75380241e+00, -3.89980054e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.81430461 4.76416608] Fitting Results: (array([ 4.6788911 , 29.24931871]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.78168963 5.84813906] Fitting Results: (array([ 5.96115542, -38.7646108 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.75380241 6.75380241 6.75380241] Fitting Results: (array([ 6.75380241e+00, -4.37655761e-09]), array([1.97810498e-21]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.89387914 4.81430461 4.76416608] Fitting Results: (array([ 4.69329486, 25.24690948]), array([2.64378447e-05]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.64548321 5.78168963 5.84813906] Fitting Results: (array([ 5.96536543, -39.9344564 ]), array([2.25860433e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.75380241 6.75380241 6.75380241] Fitting Results: (array([ 6.75380241e+00, -3.00614361e-07, 1.26286586e-06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.89387914 4.81430461 4.76416608] Fitting Results: (array([ 4.65151998, 59.49440631, -145.99755408]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [5.64548321 5.78168963 5.84813906] Fitting Results: (array([ 5.95315524, -29.92441466, -42.67294678]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [6.75380241 6.75380241 6.75380241] Fitting Results: (array([ 6.75380241e+00, -1.58339746e-07, 2.96048137e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.89387914 4.81430461 4.76416608] Fitting Results: (array([ 4.65903053, 43.0463049 , -342.25569933]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [5.64548321 5.78168963 5.84813906] Fitting Results: (array([ 5.95535046, -34.73195381, -100.03632823]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [6.75380241 6.75380241 6.75380241] Fitting Results: (array([ 6.75380241e+00, -1.11381924e-07, 9.59365146e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.89387914 4.81430461 4.76416608] Fitting Results: (array([ 4.66392101, 37.61759921, -1109.10405247]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [5.64548321 5.78168963 5.84813906] Fitting Results: (array([ 5.95677988, -36.31868497, -324.17487059]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[6.7538024138782085, 6.753802414104039], [6.753802413979447], [6.753802414340792], [6.753802414275829], [6.75380241423353]] Formation Energy Fits By Size: [[4.7049989359593205, 4.678891098421423], [4.693294855786323], [4.651519978422018], [4.659030527013861], [4.663921008090064]] Relaxation Volume Fits By Size: [[5.9687863571403055, 5.961155418603601], [5.965365425923802], [5.953155241105441], [5.955350464459277], [5.956779880451823]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 6.753802414104039 "source-unit" "eV" "source-std-uncert-value" 8.50168453655402e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-c" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.753802413943699 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 4.678891098421423 "source-unit" "eV" "source-std-uncert-value" 0.02737112131975047 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-c" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.753802413943699 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.961155418603601 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008026531133005067 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-c" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } ]