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 Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Mo__MO_666830945336_001 [3.14096282423] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.70481412 0. 0. ] [ 0. 15.70481412 0. ] [ 0. 0. 15.70481412]] Unrelaxed Cell Vector: [15.70481412115, 0.0, 15.70481412115, 0.0, 0.0, 15.70481412115] Unrelaxed Cell Energy: -1688.45060349 Energy of Unrelaxed Cell With Vacancy: -1688.45060349 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:42 -1674.942999 1.6772 FIRE: 1 21:58:42 -1675.167081 1.4073 FIRE: 2 21:58:42 -1675.493368 0.9693 FIRE: 3 21:58:42 -1675.812324 0.6101 FIRE: 4 21:58:42 -1676.092140 0.5812 FIRE: 5 21:58:42 -1676.316604 0.4311 FIRE: 6 21:58:42 -1676.462583 0.3186 FIRE: 7 21:58:42 -1676.538883 0.3942 FIRE: 8 21:58:42 -1676.577722 0.3995 FIRE: 9 21:58:43 -1676.593996 0.3776 FIRE: 10 21:58:43 -1676.623544 0.3353 FIRE: 11 21:58:43 -1676.661068 0.2759 FIRE: 12 21:58:43 -1676.700194 0.2440 FIRE: 13 21:58:43 -1676.734902 0.2016 FIRE: 14 21:58:43 -1676.760790 0.1462 FIRE: 15 21:58:43 -1676.775910 0.0892 FIRE: 16 21:58:43 -1676.780917 0.0978 FIRE: 17 21:58:43 -1676.781233 0.0963 FIRE: 18 21:58:43 -1676.781841 0.0933 FIRE: 19 21:58:43 -1676.782696 0.0889 FIRE: 20 21:58:43 -1676.783735 0.0832 FIRE: 21 21:58:43 -1676.784886 0.0764 FIRE: 22 21:58:43 -1676.786072 0.0687 FIRE: 23 21:58:43 -1676.787223 0.0604 FIRE: 24 21:58:43 -1676.788384 0.0509 FIRE: 25 21:58:43 -1676.789472 0.0448 FIRE: 26 21:58:43 -1676.790412 0.0459 FIRE: 27 21:58:43 -1676.791173 0.0435 FIRE: 28 21:58:43 -1676.791791 0.0366 FIRE: 29 21:58:43 -1676.792343 0.0377 FIRE: 30 21:58:43 -1676.792898 0.0420 FIRE: 31 21:58:43 -1676.793469 0.0409 FIRE: 32 21:58:43 -1676.794013 0.0332 FIRE: 33 21:58:43 -1676.794463 0.0347 FIRE: 34 21:58:43 -1676.794754 0.0324 FIRE: 35 21:58:43 -1676.794804 0.0307 FIRE: 36 21:58:43 -1676.794896 0.0274 FIRE: 37 21:58:43 -1676.795014 0.0228 FIRE: 38 21:58:43 -1676.795140 0.0170 FIRE: 39 21:58:43 -1676.795255 0.0105 FIRE: 40 21:58:43 -1676.795345 0.0065 FIRE: 41 21:58:43 -1676.795403 0.0065 FIRE: 42 21:58:43 -1676.795437 0.0084 FIRE: 43 21:58:43 -1676.795450 0.0125 FIRE: 44 21:58:43 -1676.795452 0.0123 FIRE: 45 21:58:43 -1676.795457 0.0118 FIRE: 46 21:58:43 -1676.795464 0.0111 FIRE: 47 21:58:43 -1676.795472 0.0102 FIRE: 48 21:58:43 -1676.795481 0.0091 FIRE: 49 21:58:43 -1676.795490 0.0078 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: 266 Function evaluations: 529 Current VFE: 4.89392961858 Energy of Supercell: -1688.45060349 Unrelaxed Cell Volume: 3873.45398986 Current Relaxed Cell Volume: 3867.81415271 Current Relaxation Volume: 5.63983714798 Current Cell: [[1.56971895e+01 0.00000000e+00 0.00000000e+00] [2.25262765e-05 1.56971884e+01 0.00000000e+00] [5.29865318e-05 4.11184379e-05 1.56971868e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:11 -1676.802871 0.0102 FIRE: 1 21:59:11 -1676.802885 0.0078 FIRE: 2 21:59:11 -1676.802900 0.0036 FIRE: 3 21:59:11 -1676.802908 0.0037 FIRE: 4 21:59:11 -1676.802910 0.0039 FIRE: 5 21:59:11 -1676.802911 0.0035 FIRE: 6 21:59:11 -1676.802913 0.0030 FIRE: 7 21:59:11 -1676.802916 0.0022 FIRE: 8 21:59:11 -1676.802918 0.0014 FIRE: 9 21:59:11 -1676.802919 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.893882 Iterations: 346 Function evaluations: 609 Current VFE: 4.8938819059 Energy of Supercell: -1688.45060349 Unrelaxed Cell Volume: 3873.45398986 Current Relaxed Cell Volume: 3867.80851724 Current Relaxation Volume: 5.64547261809 Current Cell: [[1.56971806e+01 0.00000000e+00 0.00000000e+00] [8.15652969e-07 1.56971809e+01 0.00000000e+00] [2.28212137e-07 3.54730966e-07 1.56971804e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:43 -1676.802919 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.893882 Iterations: 109 Function evaluations: 279 Step Time Energy fmax FIRE: 0 21:59:58 -1676.802919 0.0008 FIRE: 1 21:59:58 -1676.802920 0.0007 FIRE: 2 21:59:58 -1676.802920 0.0006 FIRE: 3 21:59:58 -1676.802921 0.0006 FIRE: 4 21:59:58 -1676.802921 0.0004 FIRE: 5 21:59:58 -1676.802922 0.0003 FIRE: 6 21:59:58 -1676.802922 0.0002 FIRE: 7 21:59:58 -1676.802922 0.0002 FIRE: 8 21:59:58 -1676.802922 0.0002 FIRE: 9 21:59:58 -1676.802922 0.0001 FIRE: 10 21:59:58 -1676.802922 0.0001 FIRE: 11 21:59:58 -1676.802922 0.0001 FIRE: 12 21:59:58 -1676.802922 0.0001 FIRE: 13 21:59:58 -1676.802922 0.0001 FIRE: 14 21:59:58 -1676.802922 0.0001 FIRE: 15 21:59:58 -1676.802922 0.0001 FIRE: 16 21:59:58 -1676.802922 0.0001 FIRE: 17 21:59:58 -1676.802922 0.0000 FIRE: 18 21:59:58 -1676.802922 0.0000 FIRE: 19 21:59:58 -1676.802922 0.0000 Optimization terminated successfully. Current function value: 4.893879 Iterations: 172 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.89387914197 Vacancy Formation Energy (unrelaxed): 6.75380241394 Unrelaxed Cell Volume: 3873.45398986 Relaxed Cell Volume: 3867.80851724 Relaxation Volume: 5.64547261809 Relaxed Cell Vector: [15.697179601060107, 8.400637414391198e-07, 15.697179482069016, 2.2828614883723237e-07, 3.5711293665116665e-07, 15.69718098500497] Unrelaxed Cell Vector: [15.70481412115, 0.0, 15.70481412115, 0.0, 0.0, 15.70481412115] Relaxed Cell: [[1.56971796e+01 0.00000000e+00 0.00000000e+00] [8.40063741e-07 1.56971795e+01 0.00000000e+00] [2.28286149e-07 3.57112937e-07 1.56971810e+01]] Unrelaxed Cell: [[15.70481412 0. 0. ] [ 0. 15.70481412 0. ] [ 0. 0. 15.70481412]] Supercell Size: 6 Unrelaxed Cell: [[18.84577695 0. 0. ] [ 0. 18.84577695 0. ] [ 0. 0. 18.84577695]] Unrelaxed Cell Vector: [18.84577694538, 0.0, 18.84577694538, 0.0, 0.0, 18.84577694538] Unrelaxed Cell Energy: -2917.64264282 Energy of Unrelaxed Cell With Vacancy: -2917.64264282 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:18 -2904.135038 1.6772 FIRE: 1 22:00:18 -2904.359120 1.4073 FIRE: 2 22:00:18 -2904.685406 0.9693 FIRE: 3 22:00:18 -2905.004367 0.6100 FIRE: 4 22:00:18 -2905.284207 0.5813 FIRE: 5 22:00:18 -2905.508696 0.4313 FIRE: 6 22:00:18 -2905.654710 0.3198 FIRE: 7 22:00:18 -2905.731186 0.3944 FIRE: 8 22:00:18 -2905.770489 0.4003 FIRE: 9 22:00:18 -2905.787110 0.3784 FIRE: 10 22:00:18 -2905.817568 0.3363 FIRE: 11 22:00:18 -2905.856960 0.2769 FIRE: 12 22:00:18 -2905.899426 0.2438 FIRE: 13 22:00:18 -2905.939465 0.2019 FIRE: 14 22:00:18 -2905.973037 0.1480 FIRE: 15 22:00:18 -2905.998119 0.0885 FIRE: 16 22:00:18 -2906.015761 0.1012 FIRE: 17 22:00:18 -2906.024521 0.1021 FIRE: 18 22:00:19 -2906.025008 0.1958 FIRE: 19 22:00:19 -2906.025873 0.1928 FIRE: 20 22:00:19 -2906.027546 0.1868 FIRE: 21 22:00:19 -2906.029920 0.1781 FIRE: 22 22:00:19 -2906.032847 0.1666 FIRE: 23 22:00:19 -2906.036148 0.1528 FIRE: 24 22:00:19 -2906.039634 0.1368 FIRE: 25 22:00:19 -2906.043120 0.1191 FIRE: 26 22:00:19 -2906.046772 0.0980 FIRE: 27 22:00:19 -2906.050356 0.0738 FIRE: 28 22:00:19 -2906.053595 0.0577 FIRE: 29 22:00:19 -2906.056250 0.0504 FIRE: 30 22:00:19 -2906.058270 0.0408 FIRE: 31 22:00:19 -2906.059866 0.0341 FIRE: 32 22:00:19 -2906.061429 0.0451 FIRE: 33 22:00:19 -2906.063279 0.0515 FIRE: 34 22:00:19 -2906.065388 0.0480 FIRE: 35 22:00:19 -2906.067267 0.0349 FIRE: 36 22:00:19 -2906.068206 0.0217 FIRE: 37 22:00:19 -2906.068316 0.0211 FIRE: 38 22:00:19 -2906.068521 0.0200 FIRE: 39 22:00:19 -2906.068792 0.0183 FIRE: 40 22:00:19 -2906.069094 0.0160 FIRE: 41 22:00:19 -2906.069387 0.0136 FIRE: 42 22:00:19 -2906.069640 0.0128 FIRE: 43 22:00:19 -2906.069826 0.0116 FIRE: 44 22:00:19 -2906.069939 0.0097 FIRE: 45 22:00:20 -2906.069955 0.0064 FIRE: 46 22:00:20 -2906.069957 0.0063 FIRE: 47 22:00:20 -2906.069961 0.0061 FIRE: 48 22:00:20 -2906.069966 0.0058 FIRE: 49 22:00:20 -2906.069973 0.0054 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: 362 Function evaluations: 654 Current VFE: 4.8143600019 Energy of Supercell: -2917.64264282 Unrelaxed Cell Volume: 6693.32849447 Current Relaxed Cell Volume: 6687.54463412 Current Relaxation Volume: 5.78386035094 Current Cell: [[1.88403459e+01 0.00000000e+00 0.00000000e+00] [7.94088746e-05 1.88403508e+01 0.00000000e+00] [4.10804502e-05 4.00972297e-05 1.88403444e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:14 -2906.074480 0.0039 FIRE: 1 22:01:14 -2906.074491 0.0032 FIRE: 2 22:01:14 -2906.074505 0.0025 FIRE: 3 22:01:14 -2906.074516 0.0017 FIRE: 4 22:01:14 -2906.074520 0.0017 FIRE: 5 22:01:14 -2906.074520 0.0016 FIRE: 6 22:01:14 -2906.074521 0.0015 FIRE: 7 22:01:14 -2906.074522 0.0014 FIRE: 8 22:01:14 -2906.074523 0.0013 FIRE: 9 22:01:15 -2906.074524 0.0012 FIRE: 10 22:01:15 -2906.074526 0.0012 FIRE: 11 22:01:15 -2906.074527 0.0011 FIRE: 12 22:01:15 -2906.074528 0.0010 FIRE: 13 22:01:15 -2906.074529 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.814311 Iterations: 251 Function evaluations: 488 Current VFE: 4.81431127371 Energy of Supercell: -2917.64264282 Unrelaxed Cell Volume: 6693.32849447 Current Relaxed Cell Volume: 6687.54661511 Current Relaxation Volume: 5.78187936573 Current Cell: [[ 1.88403531e+01 0.00000000e+00 0.00000000e+00] [ 7.07671578e-07 1.88403516e+01 0.00000000e+00] [ 8.61635683e-07 -3.85845544e-07 1.88403419e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:57 -2906.074529 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.814311 Iterations: 131 Function evaluations: 307 Step Time Energy fmax FIRE: 0 22:02:23 -2906.074529 0.0009 FIRE: 1 22:02:23 -2906.074530 0.0008 FIRE: 2 22:02:23 -2906.074530 0.0008 FIRE: 3 22:02:23 -2906.074531 0.0007 FIRE: 4 22:02:23 -2906.074532 0.0007 FIRE: 5 22:02:23 -2906.074533 0.0006 FIRE: 6 22:02:23 -2906.074534 0.0005 FIRE: 7 22:02:24 -2906.074535 0.0004 FIRE: 8 22:02:24 -2906.074536 0.0002 FIRE: 9 22:02:24 -2906.074536 0.0002 FIRE: 10 22:02:24 -2906.074536 0.0002 FIRE: 11 22:02:24 -2906.074536 0.0002 FIRE: 12 22:02:24 -2906.074536 0.0001 FIRE: 13 22:02:24 -2906.074536 0.0001 FIRE: 14 22:02:24 -2906.074536 0.0000 FIRE: 15 22:02:24 -2906.074536 0.0001 FIRE: 16 22:02:24 -2906.074536 0.0001 FIRE: 17 22:02:24 -2906.074536 0.0000 FIRE: 18 22:02:24 -2906.074536 0.0000 FIRE: 19 22:02:24 -2906.074536 0.0000 Optimization terminated successfully. Current function value: 4.814305 Iterations: 180 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.81430461223 Vacancy Formation Energy (unrelaxed): 6.75380241395 Unrelaxed Cell Volume: 6693.32849447 Relaxed Cell Volume: 6687.54661511 Relaxation Volume: 5.78187936573 Relaxed Cell Vector: [18.840353326788872, 7.167153719346189e-07, 18.840352274513773, 8.915601539782176e-07, -3.7343445376466633e-07, 18.84034626880807] Unrelaxed Cell Vector: [18.84577694538, 0.0, 18.84577694538, 0.0, 0.0, 18.84577694538] Relaxed Cell: [[ 1.88403533e+01 0.00000000e+00 0.00000000e+00] [ 7.16715372e-07 1.88403523e+01 0.00000000e+00] [ 8.91560154e-07 -3.73434454e-07 1.88403463e+01]] Unrelaxed Cell: [[18.84577695 0. 0. ] [ 0. 18.84577695 0. ] [ 0. 0. 18.84577695]] Supercell Size: 7 Unrelaxed Cell: [[21.98673977 0. 0. ] [ 0. 21.98673977 0. ] [ 0. 0. 21.98673977]] Unrelaxed Cell Vector: [21.986739769609997, 0.0, 21.986739769609997, 0.0, 0.0, 21.986739769609997] Unrelaxed Cell Energy: -4633.10845597 Energy of Unrelaxed Cell With Vacancy: -4633.10845597 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:01 -4619.600851 1.6772 FIRE: 1 22:03:01 -4619.824933 1.4073 FIRE: 2 22:03:01 -4620.151219 0.9693 FIRE: 3 22:03:01 -4620.470177 0.6100 FIRE: 4 22:03:01 -4620.750011 0.5814 FIRE: 5 22:03:01 -4620.974491 0.4313 FIRE: 6 22:03:01 -4621.120495 0.3198 FIRE: 7 22:03:01 -4621.196955 0.3944 FIRE: 8 22:03:01 -4621.236272 0.4003 FIRE: 9 22:03:01 -4621.252899 0.3785 FIRE: 10 22:03:01 -4621.283362 0.3363 FIRE: 11 22:03:01 -4621.322757 0.2770 FIRE: 12 22:03:02 -4621.365240 0.2438 FIRE: 13 22:03:02 -4621.405381 0.2019 FIRE: 14 22:03:02 -4621.439314 0.1480 FIRE: 15 22:03:02 -4621.465359 0.0888 FIRE: 16 22:03:02 -4621.485361 0.1019 FIRE: 17 22:03:02 -4621.498954 0.1038 FIRE: 18 22:03:02 -4621.507448 0.1922 FIRE: 19 22:03:02 -4621.513951 0.2607 FIRE: 20 22:03:02 -4621.522550 0.2816 FIRE: 21 22:03:02 -4621.535447 0.2390 FIRE: 22 22:03:02 -4621.550017 0.1345 FIRE: 23 22:03:02 -4621.560739 0.0879 FIRE: 24 22:03:02 -4621.565693 0.0965 FIRE: 25 22:03:03 -4621.567837 0.0840 FIRE: 26 22:03:03 -4621.571547 0.0606 FIRE: 27 22:03:03 -4621.575880 0.0431 FIRE: 28 22:03:03 -4621.579866 0.0333 FIRE: 29 22:03:03 -4621.582833 0.0354 FIRE: 30 22:03:03 -4621.584569 0.0564 FIRE: 31 22:03:03 -4621.585247 0.0628 FIRE: 32 22:03:03 -4621.585306 0.0612 FIRE: 33 22:03:03 -4621.585419 0.0581 FIRE: 34 22:03:03 -4621.585576 0.0538 FIRE: 35 22:03:03 -4621.585762 0.0481 FIRE: 36 22:03:03 -4621.585963 0.0412 FIRE: 37 22:03:03 -4621.586163 0.0334 FIRE: 38 22:03:04 -4621.586347 0.0251 FIRE: 39 22:03:04 -4621.586523 0.0156 FIRE: 40 22:03:04 -4621.586676 0.0093 FIRE: 41 22:03:04 -4621.586800 0.0089 FIRE: 42 22:03:04 -4621.586895 0.0132 FIRE: 43 22:03:04 -4621.586974 0.0195 FIRE: 44 22:03:04 -4621.587045 0.0225 FIRE: 45 22:03:04 -4621.587110 0.0219 FIRE: 46 22:03:04 -4621.587165 0.0180 FIRE: 47 22:03:04 -4621.587214 0.0131 FIRE: 48 22:03:04 -4621.587272 0.0146 FIRE: 49 22:03:04 -4621.587343 0.0125 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: 440 Function evaluations: 790 Current VFE: 4.76435086633 Energy of Supercell: -4633.10845597 Unrelaxed Cell Volume: 10628.7577482 Current Relaxed Cell Volume: 10622.903642 Current Relaxation Volume: 5.85410612955 Current Cell: [[ 2.19826847e+01 0.00000000e+00 0.00000000e+00] [ 2.73551952e-06 2.19827117e+01 0.00000000e+00] [ 1.03614016e-06 -4.10517639e-07 2.19827109e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:58 -4621.590303 0.0070 FIRE: 1 22:04:58 -4621.590336 0.0063 FIRE: 2 22:04:58 -4621.590384 0.0050 FIRE: 3 22:04:58 -4621.590424 0.0052 FIRE: 4 22:04:58 -4621.590449 0.0065 FIRE: 5 22:04:58 -4621.590464 0.0057 FIRE: 6 22:04:58 -4621.590468 0.0030 FIRE: 7 22:04:58 -4621.590470 0.0028 FIRE: 8 22:04:58 -4621.590472 0.0024 FIRE: 9 22:04:59 -4621.590474 0.0018 FIRE: 10 22:04:59 -4621.590477 0.0011 FIRE: 11 22:04:59 -4621.590479 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.764175 Iterations: 158 Function evaluations: 353 Current VFE: 4.76417458131 Energy of Supercell: -4633.10845597 Unrelaxed Cell Volume: 10628.7577482 Current Relaxed Cell Volume: 10622.908831 Current Relaxation Volume: 5.84891718124 Current Cell: [[ 2.19826957e+01 0.00000000e+00 0.00000000e+00] [ 2.69931320e-06 2.19827095e+01 0.00000000e+00] [ 1.05620904e-06 -4.18642845e-07 2.19827129e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:46 -4621.590479 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.764175 Iterations: 118 Function evaluations: 284 Step Time Energy fmax FIRE: 0 22:06:26 -4621.590479 0.0009 FIRE: 1 22:06:26 -4621.590480 0.0008 FIRE: 2 22:06:26 -4621.590481 0.0007 FIRE: 3 22:06:27 -4621.590483 0.0005 FIRE: 4 22:06:27 -4621.590484 0.0007 FIRE: 5 22:06:27 -4621.590484 0.0008 FIRE: 6 22:06:27 -4621.590485 0.0008 FIRE: 7 22:06:27 -4621.590486 0.0006 FIRE: 8 22:06:27 -4621.590486 0.0005 FIRE: 9 22:06:27 -4621.590487 0.0008 FIRE: 10 22:06:27 -4621.590487 0.0008 FIRE: 11 22:06:27 -4621.590487 0.0008 FIRE: 12 22:06:27 -4621.590487 0.0007 FIRE: 13 22:06:27 -4621.590487 0.0005 FIRE: 14 22:06:27 -4621.590487 0.0004 FIRE: 15 22:06:27 -4621.590487 0.0002 FIRE: 16 22:06:27 -4621.590487 0.0002 FIRE: 17 22:06:27 -4621.590487 0.0001 FIRE: 18 22:06:27 -4621.590487 0.0001 FIRE: 19 22:06:27 -4621.590487 0.0001 Optimization terminated successfully. Current function value: 4.764166 Iterations: 156 Function evaluations: 399 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.76416607986 Vacancy Formation Energy (unrelaxed): 6.75380241394 Unrelaxed Cell Volume: 10628.7577482 Relaxed Cell Volume: 10622.908831 Relaxation Volume: 5.84891718124 Relaxed Cell Vector: [21.982703829673632, 2.7680457161316084e-06, 21.982705629971132, 1.0831031725866086e-06, -4.075952940229657e-07, 21.982709785841312] Unrelaxed Cell Vector: [21.986739769609997, 0.0, 21.986739769609997, 0.0, 0.0, 21.986739769609997] Relaxed Cell: [[ 2.19827038e+01 0.00000000e+00 0.00000000e+00] [ 2.76804572e-06 2.19827056e+01 0.00000000e+00] [ 1.08310317e-06 -4.07595294e-07 2.19827098e+01]] Unrelaxed Cell: [[21.98673977 0. 0. ] [ 0. 21.98673977 0. ] [ 0. 0. 21.98673977]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [6.753802413942822, 6.7538024139512345, 6.753802413936683] Formation Energy By Size: [4.893879141970274, 4.814304612226806, 4.764166079858114] Relaxation Volume By Size: [5.645472618088206, 5.781879365726127, 5.848917181236175] [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, -2.49659194e-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, 23.61002531]), 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: [5.64547262 5.78187937] Fitting Results: (array([ 5.96925127, -40.47233172]), 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, 8.48971066e-09]), 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 , 29.24931958]), 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: [5.78187937 5.84891718] Fitting Results: (array([ 5.96293425, -39.10785571]), 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, 6.92192472e-10]), array([1.00330648e-22]), 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, 25.24690938]), array([2.64378575e-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: [5.64547262 5.78187937 5.84891718] Fitting Results: (array([ 5.96641937, -40.07627346]), array([1.54777757e-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, 6.74085948e-08, -2.84412949e-07]), 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([ 4.65151997, 59.49441446, -145.99758926]), 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: [5.64547262 5.78187937 5.84891718] Fitting Results: (array([ 5.95631157, -31.78979351, -35.32537899]), 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, 3.53665989e-08, -6.66736873e-07]), 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([ 4.65903052, 43.04630908, -342.25578182]), 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: [5.64547262 5.78187937 5.84891718] Fitting Results: (array([ 5.95812882, -35.76955482, -82.81174548]), 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, 2.47911191e-08, -2.16060848e-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([ 4.663921 , 37.61760209, -1109.10431978]), 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: [5.64547262 5.78187937 5.84891718] Fitting Results: (array([ 5.95931211, -37.08307741, -268.35737924]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([6.753802413962792, 6.753802413911932]) list([6.753802413939993]) list([6.75380241385861]) list([6.753802413873242]) list([6.753802413882772])] Formation Energy Fits By Size: [list([4.704998939502262, 4.678891095671995]) list([4.693294856508412]) list([4.651519969075742]) list([4.659030519477738]) list([4.663921001732619])] Relaxation Volume Fits By Size: [list([5.969251271822173, 5.962934253284761]) list([5.966419367750882]) list([5.95631157256005]) list([5.9581288151643825]) list([5.959312109627988])] [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" 6.753802413911932 "source-unit" "eV" "source-std-uncert-value" 8.501455340759876e-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" 3.14096282423 "source-unit" "angstrom" } "host-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "host-c" { "source-value" 3.14096282423 "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" 6.7538024139437 "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" 3.14096282423 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.14096282423 "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" 4.678891095671995 "source-unit" "eV" "source-std-uncert-value" 0.02737112791652648 } "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" 3.14096282423 "source-unit" "angstrom" } "host-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "host-c" { "source-value" 3.14096282423 "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" 6.7538024139437 "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" 3.14096282423 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.14096282423 "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" 5.962934253284761 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006651373888578032 } "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" 3.14096282423 "source-unit" "angstrom" } "host-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "host-c" { "source-value" 3.14096282423 "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" ] } } ]