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: K bcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_K__MO_202712315930_001 [5.22235118598] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[26.11175593 0. 0. ] [ 0. 26.11175593 0. ] [ 0. 0. 26.11175593]] Unrelaxed Cell Vector: [26.1117559299, 0.0, 26.1117559299, 0.0, 0.0, 26.1117559299] Unrelaxed Cell Energy: -230.977352282 Energy of Unrelaxed Cell With Vacancy: -230.977352282 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:20 -229.129533 0.2038 FIRE: 1 21:58:20 -229.133239 0.2025 FIRE: 2 21:58:20 -229.140537 0.1999 FIRE: 3 21:58:20 -229.151204 0.1959 FIRE: 4 21:58:20 -229.164918 0.1907 FIRE: 5 21:58:20 -229.181270 0.1843 FIRE: 6 21:58:20 -229.199777 0.1767 FIRE: 7 21:58:20 -229.219911 0.1681 FIRE: 8 21:58:21 -229.243395 0.1573 FIRE: 9 21:58:21 -229.269927 0.1442 FIRE: 10 21:58:21 -229.298793 0.1284 FIRE: 11 21:58:21 -229.328809 0.1097 FIRE: 12 21:58:21 -229.358332 0.0881 FIRE: 13 21:58:21 -229.385525 0.0638 FIRE: 14 21:58:21 -229.409054 0.0605 FIRE: 15 21:58:21 -229.428875 0.0755 FIRE: 16 21:58:21 -229.446400 0.0844 FIRE: 17 21:58:21 -229.463787 0.0842 FIRE: 18 21:58:21 -229.482392 0.0731 FIRE: 19 21:58:21 -229.500608 0.0517 FIRE: 20 21:58:21 -229.516192 0.0440 FIRE: 21 21:58:21 -229.527694 0.0338 FIRE: 22 21:58:21 -229.535131 0.0284 FIRE: 23 21:58:21 -229.539742 0.0432 FIRE: 24 21:58:21 -229.541717 0.0411 FIRE: 25 21:58:21 -229.545369 0.0371 FIRE: 26 21:58:21 -229.550159 0.0314 FIRE: 27 21:58:21 -229.555418 0.0244 FIRE: 28 21:58:21 -229.560476 0.0165 FIRE: 29 21:58:22 -229.564796 0.0135 FIRE: 30 21:58:22 -229.568077 0.0138 FIRE: 31 21:58:22 -229.570474 0.0125 FIRE: 32 21:58:22 -229.571891 0.0105 FIRE: 33 21:58:22 -229.572400 0.0125 FIRE: 34 21:58:22 -229.572492 0.0122 FIRE: 35 21:58:22 -229.572670 0.0116 FIRE: 36 21:58:22 -229.572917 0.0107 FIRE: 37 21:58:22 -229.573214 0.0095 FIRE: 38 21:58:22 -229.573538 0.0082 FIRE: 39 21:58:22 -229.573864 0.0066 FIRE: 40 21:58:22 -229.574170 0.0052 FIRE: 41 21:58:22 -229.574461 0.0044 FIRE: 42 21:58:22 -229.574712 0.0035 FIRE: 43 21:58:22 -229.574899 0.0040 FIRE: 44 21:58:22 -229.575029 0.0046 FIRE: 45 21:58:22 -229.575131 0.0048 FIRE: 46 21:58:22 -229.575253 0.0043 FIRE: 47 21:58:22 -229.575430 0.0039 FIRE: 48 21:58:22 -229.575663 0.0033 FIRE: 49 21:58:23 -229.575909 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.476543 Iterations: 198 Function evaluations: 415 Current VFE: 0.476542741152 Energy of Supercell: -230.977352282 Unrelaxed Cell Volume: 17803.6165939 Current Relaxed Cell Volume: 17763.8270683 Current Relaxation Volume: 39.7895255242 Current Cell: [[ 2.60922871e+01 0.00000000e+00 0.00000000e+00] [-6.66334836e-05 2.60922911e+01 0.00000000e+00] [ 2.11730185e-05 1.45131362e-04 2.60922885e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:01 -229.576900 0.0030 FIRE: 1 21:59:01 -229.576903 0.0030 FIRE: 2 21:59:01 -229.576909 0.0030 FIRE: 3 21:59:01 -229.576918 0.0029 FIRE: 4 21:59:01 -229.576929 0.0028 FIRE: 5 21:59:01 -229.576942 0.0026 FIRE: 6 21:59:01 -229.576957 0.0025 FIRE: 7 21:59:02 -229.576973 0.0023 FIRE: 8 21:59:02 -229.576992 0.0021 FIRE: 9 21:59:02 -229.577014 0.0018 FIRE: 10 21:59:02 -229.577038 0.0015 FIRE: 11 21:59:02 -229.577062 0.0012 FIRE: 12 21:59:02 -229.577087 0.0011 FIRE: 13 21:59:02 -229.577109 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.476334 Iterations: 181 Function evaluations: 385 Current VFE: 0.476333968148 Energy of Supercell: -230.977352282 Unrelaxed Cell Volume: 17803.6165939 Current Relaxed Cell Volume: 17764.1672618 Current Relaxation Volume: 39.4493320845 Current Cell: [[ 2.60924568e+01 0.00000000e+00 0.00000000e+00] [-6.67364400e-05 2.60924552e+01 0.00000000e+00] [ 2.16790529e-05 1.44042124e-04 2.60924545e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:40 -229.577109 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.476334 Iterations: 243 Function evaluations: 472 Step Time Energy fmax FIRE: 0 22:00:22 -229.577109 0.0009 FIRE: 1 22:00:22 -229.577109 0.0009 FIRE: 2 22:00:22 -229.577110 0.0009 FIRE: 3 22:00:22 -229.577111 0.0009 FIRE: 4 22:00:22 -229.577113 0.0009 FIRE: 5 22:00:22 -229.577115 0.0009 FIRE: 6 22:00:22 -229.577117 0.0008 FIRE: 7 22:00:22 -229.577120 0.0008 FIRE: 8 22:00:22 -229.577123 0.0008 FIRE: 9 22:00:22 -229.577126 0.0007 FIRE: 10 22:00:22 -229.577131 0.0007 FIRE: 11 22:00:22 -229.577136 0.0006 FIRE: 12 22:00:22 -229.577141 0.0005 FIRE: 13 22:00:22 -229.577148 0.0006 FIRE: 14 22:00:22 -229.577155 0.0006 FIRE: 15 22:00:22 -229.577162 0.0006 FIRE: 16 22:00:22 -229.577170 0.0006 FIRE: 17 22:00:22 -229.577177 0.0005 FIRE: 18 22:00:22 -229.577185 0.0005 FIRE: 19 22:00:22 -229.577193 0.0005 Optimization terminated successfully. Current function value: 0.476242 Iterations: 206 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.476241773064 Vacancy Formation Energy (unrelaxed): 0.923909409125 Unrelaxed Cell Volume: 17803.6165939 Relaxed Cell Volume: 17764.1672618 Relaxation Volume: 39.4493320845 Relaxed Cell Vector: [26.091037534149944, -6.784877126583559e-05, 26.09342308146484, 2.2054756606239614e-05, 0.0001447771970052763, 26.093419940185825] Unrelaxed Cell Vector: [26.1117559299, 0.0, 26.1117559299, 0.0, 0.0, 26.1117559299] Relaxed Cell: [[ 2.60910375e+01 0.00000000e+00 0.00000000e+00] [-6.78487713e-05 2.60934231e+01 0.00000000e+00] [ 2.20547566e-05 1.44777197e-04 2.60934199e+01]] Unrelaxed Cell: [[26.11175593 0. 0. ] [ 0. 26.11175593 0. ] [ 0. 0. 26.11175593]] Supercell Size: 6 Unrelaxed Cell: [[31.33410712 0. 0. ] [ 0. 31.33410712 0. ] [ 0. 0. 31.33410712]] Unrelaxed Cell Vector: [31.334107115880002, 0.0, 31.334107115880002, 0.0, 0.0, 31.334107115880002] Unrelaxed Cell Energy: -399.128864743 Energy of Unrelaxed Cell With Vacancy: -399.128864743 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:07 -397.281046 0.2038 FIRE: 1 22:01:07 -397.284753 0.2025 FIRE: 2 22:01:07 -397.292054 0.1999 FIRE: 3 22:01:07 -397.302726 0.1959 FIRE: 4 22:01:07 -397.316447 0.1907 FIRE: 5 22:01:07 -397.332806 0.1843 FIRE: 6 22:01:08 -397.351324 0.1767 FIRE: 7 22:01:08 -397.371469 0.1681 FIRE: 8 22:01:08 -397.394967 0.1573 FIRE: 9 22:01:08 -397.421516 0.1442 FIRE: 10 22:01:08 -397.450403 0.1284 FIRE: 11 22:01:08 -397.480429 0.1096 FIRE: 12 22:01:08 -397.509949 0.0880 FIRE: 13 22:01:08 -397.537128 0.0637 FIRE: 14 22:01:08 -397.560629 0.0606 FIRE: 15 22:01:08 -397.580410 0.0757 FIRE: 16 22:01:09 -397.597844 0.0846 FIRE: 17 22:01:09 -397.615085 0.0845 FIRE: 18 22:01:09 -397.633499 0.0733 FIRE: 19 22:01:09 -397.651555 0.0519 FIRE: 20 22:01:09 -397.667026 0.0442 FIRE: 21 22:01:09 -397.678453 0.0341 FIRE: 22 22:01:09 -397.685730 0.0284 FIRE: 23 22:01:09 -397.689972 0.0436 FIRE: 24 22:01:09 -397.691944 0.0415 FIRE: 25 22:01:09 -397.695603 0.0375 FIRE: 26 22:01:10 -397.700430 0.0318 FIRE: 27 22:01:10 -397.705782 0.0247 FIRE: 28 22:01:10 -397.711017 0.0168 FIRE: 29 22:01:10 -397.715622 0.0136 FIRE: 30 22:01:10 -397.719309 0.0138 FIRE: 31 22:01:10 -397.722281 0.0127 FIRE: 32 22:01:10 -397.724421 0.0106 FIRE: 33 22:01:10 -397.725755 0.0127 FIRE: 34 22:01:10 -397.726309 0.0118 FIRE: 35 22:01:10 -397.726425 0.0115 FIRE: 36 22:01:10 -397.726651 0.0110 FIRE: 37 22:01:10 -397.726970 0.0102 FIRE: 38 22:01:11 -397.727361 0.0092 FIRE: 39 22:01:11 -397.727801 0.0081 FIRE: 40 22:01:11 -397.728262 0.0070 FIRE: 41 22:01:11 -397.728721 0.0063 FIRE: 42 22:01:11 -397.729199 0.0054 FIRE: 43 22:01:11 -397.729669 0.0050 FIRE: 44 22:01:11 -397.730102 0.0049 FIRE: 45 22:01:11 -397.730480 0.0043 FIRE: 46 22:01:11 -397.730808 0.0034 FIRE: 47 22:01:11 -397.731112 0.0036 FIRE: 48 22:01:11 -397.731429 0.0036 FIRE: 49 22:01:11 -397.731792 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.472279 Iterations: 180 Function evaluations: 398 Current VFE: 0.472278689631 Energy of Supercell: -399.128864743 Unrelaxed Cell Volume: 30764.6494742 Current Relaxed Cell Volume: 30726.0817097 Current Relaxation Volume: 38.5677645043 Current Cell: [[ 3.13210016e+01 0.00000000e+00 0.00000000e+00] [-2.03852685e-05 3.13210135e+01 0.00000000e+00] [ 1.41928326e-05 9.57111569e-05 3.13210082e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:14 -397.732677 0.0039 FIRE: 1 22:02:14 -397.732683 0.0039 FIRE: 2 22:02:14 -397.732697 0.0038 FIRE: 3 22:02:14 -397.732716 0.0037 FIRE: 4 22:02:14 -397.732742 0.0036 FIRE: 5 22:02:14 -397.732772 0.0034 FIRE: 6 22:02:14 -397.732808 0.0033 FIRE: 7 22:02:14 -397.732848 0.0031 FIRE: 8 22:02:14 -397.732896 0.0028 FIRE: 9 22:02:14 -397.732953 0.0025 FIRE: 10 22:02:14 -397.733018 0.0024 FIRE: 11 22:02:14 -397.733090 0.0023 FIRE: 12 22:02:14 -397.733169 0.0021 FIRE: 13 22:02:14 -397.733250 0.0019 FIRE: 14 22:02:14 -397.733329 0.0017 FIRE: 15 22:02:14 -397.733401 0.0014 FIRE: 16 22:02:15 -397.733463 0.0011 FIRE: 17 22:02:15 -397.733514 0.0015 FIRE: 18 22:02:15 -397.733557 0.0018 FIRE: 19 22:02:15 -397.733601 0.0019 FIRE: 20 22:02:15 -397.733656 0.0019 FIRE: 21 22:02:15 -397.733728 0.0016 FIRE: 22 22:02:15 -397.733814 0.0012 FIRE: 23 22:02:15 -397.733894 0.0008 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.471061 Iterations: 175 Function evaluations: 375 Current VFE: 0.471060867413 Energy of Supercell: -399.128864743 Unrelaxed Cell Volume: 30764.6494742 Current Relaxed Cell Volume: 30726.6221523 Current Relaxation Volume: 38.0273219207 Current Cell: [[ 3.13211934e+01 0.00000000e+00 0.00000000e+00] [-2.06657022e-05 3.13211930e+01 0.00000000e+00] [ 1.44978712e-05 9.50225460e-05 3.13211878e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:14 -397.733894 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.471061 Iterations: 163 Function evaluations: 365 Step Time Energy fmax FIRE: 0 22:04:10 -397.733894 0.0008 FIRE: 1 22:04:10 -397.733895 0.0008 FIRE: 2 22:04:10 -397.733895 0.0008 FIRE: 3 22:04:10 -397.733896 0.0008 FIRE: 4 22:04:10 -397.733897 0.0008 FIRE: 5 22:04:10 -397.733899 0.0008 FIRE: 6 22:04:10 -397.733901 0.0008 FIRE: 7 22:04:10 -397.733902 0.0007 FIRE: 8 22:04:10 -397.733905 0.0007 FIRE: 9 22:04:10 -397.733907 0.0007 FIRE: 10 22:04:10 -397.733910 0.0006 FIRE: 11 22:04:10 -397.733913 0.0006 FIRE: 12 22:04:11 -397.733917 0.0005 FIRE: 13 22:04:11 -397.733921 0.0004 FIRE: 14 22:04:11 -397.733924 0.0004 FIRE: 15 22:04:11 -397.733927 0.0003 FIRE: 16 22:04:11 -397.733929 0.0002 FIRE: 17 22:04:11 -397.733930 0.0003 FIRE: 18 22:04:11 -397.733931 0.0003 FIRE: 19 22:04:11 -397.733931 0.0003 Optimization terminated successfully. Current function value: 0.471023 Iterations: 309 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.471023081327 Vacancy Formation Energy (unrelaxed): 0.923909409128 Unrelaxed Cell Volume: 30764.6494742 Relaxed Cell Volume: 30726.6221523 Relaxation Volume: 38.0273219207 Relaxed Cell Vector: [31.321250352243776, -3.602451813915223e-05, 31.321253063795773, 1.549669152127311e-05, 8.314245495112212e-06, 31.321248094633276] Unrelaxed Cell Vector: [31.334107115880002, 0.0, 31.334107115880002, 0.0, 0.0, 31.334107115880002] Relaxed Cell: [[ 3.13212504e+01 0.00000000e+00 0.00000000e+00] [-3.60245181e-05 3.13212531e+01 0.00000000e+00] [ 1.54966915e-05 8.31424550e-06 3.13212481e+01]] Unrelaxed Cell: [[31.33410712 0. 0. ] [ 0. 31.33410712 0. ] [ 0. 0. 31.33410712]] Supercell Size: 7 Unrelaxed Cell: [[36.5564583 0. 0. ] [ 0. 36.5564583 0. ] [ 0. 0. 36.5564583]] Unrelaxed Cell Vector: [36.55645830186, 0.0, 36.55645830186, 0.0, 0.0, 36.55645830186] Unrelaxed Cell Energy: -633.801854661 Energy of Unrelaxed Cell With Vacancy: -633.801854661 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:47 -631.954036 0.2038 FIRE: 1 22:05:47 -631.957743 0.2025 FIRE: 2 22:05:47 -631.965044 0.1999 FIRE: 3 22:05:47 -631.975717 0.1959 FIRE: 4 22:05:47 -631.989439 0.1907 FIRE: 5 22:05:47 -632.005800 0.1843 FIRE: 6 22:05:47 -632.024319 0.1767 FIRE: 7 22:05:47 -632.044466 0.1681 FIRE: 8 22:05:47 -632.067966 0.1573 FIRE: 9 22:05:48 -632.094520 0.1442 FIRE: 10 22:05:48 -632.123413 0.1284 FIRE: 11 22:05:48 -632.153447 0.1096 FIRE: 12 22:05:48 -632.182982 0.0880 FIRE: 13 22:05:48 -632.210179 0.0637 FIRE: 14 22:05:48 -632.233705 0.0606 FIRE: 15 22:05:48 -632.253508 0.0757 FIRE: 16 22:05:48 -632.270962 0.0846 FIRE: 17 22:05:48 -632.288209 0.0845 FIRE: 18 22:05:49 -632.306600 0.0733 FIRE: 19 22:05:49 -632.324586 0.0520 FIRE: 20 22:05:49 -632.339935 0.0442 FIRE: 21 22:05:49 -632.351196 0.0341 FIRE: 22 22:05:49 -632.358338 0.0283 FIRE: 23 22:05:49 -632.362559 0.0435 FIRE: 24 22:05:49 -632.364543 0.0414 FIRE: 25 22:05:49 -632.368222 0.0374 FIRE: 26 22:05:49 -632.373070 0.0317 FIRE: 27 22:05:50 -632.378437 0.0247 FIRE: 28 22:05:50 -632.383673 0.0168 FIRE: 29 22:05:50 -632.388261 0.0137 FIRE: 30 22:05:50 -632.391913 0.0139 FIRE: 31 22:05:50 -632.394837 0.0128 FIRE: 32 22:05:50 -632.396949 0.0106 FIRE: 33 22:05:50 -632.398324 0.0127 FIRE: 34 22:05:50 -632.399056 0.0118 FIRE: 35 22:05:50 -632.399185 0.0116 FIRE: 36 22:05:50 -632.399435 0.0110 FIRE: 37 22:05:51 -632.399788 0.0102 FIRE: 38 22:05:51 -632.400221 0.0092 FIRE: 39 22:05:51 -632.400709 0.0081 FIRE: 40 22:05:51 -632.401223 0.0068 FIRE: 41 22:05:51 -632.401737 0.0062 FIRE: 42 22:05:51 -632.402277 0.0054 FIRE: 43 22:05:51 -632.402816 0.0051 FIRE: 44 22:05:52 -632.403329 0.0049 FIRE: 45 22:05:52 -632.403805 0.0044 FIRE: 46 22:05:52 -632.404258 0.0037 FIRE: 47 22:05:52 -632.404725 0.0040 FIRE: 48 22:05:52 -632.405248 0.0042 FIRE: 49 22:05:52 -632.405851 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.471130 Iterations: 172 Function evaluations: 386 Current VFE: 0.471130461596 Energy of Supercell: -633.801854661 Unrelaxed Cell Volume: 48853.1239335 Current Relaxed Cell Volume: 48814.8315529 Current Relaxation Volume: 38.2923806248 Current Cell: [[ 3.65469041e+01 0.00000000e+00 0.00000000e+00] [ 4.07797863e-07 3.65469057e+01 0.00000000e+00] [-1.15559837e-05 1.07534744e-04 3.65469037e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:28 -632.406815 0.0039 FIRE: 1 22:07:29 -632.406822 0.0038 FIRE: 2 22:07:29 -632.406837 0.0038 FIRE: 3 22:07:29 -632.406859 0.0038 FIRE: 4 22:07:29 -632.406888 0.0037 FIRE: 5 22:07:29 -632.406923 0.0037 FIRE: 6 22:07:29 -632.406963 0.0036 FIRE: 7 22:07:29 -632.407009 0.0036 FIRE: 8 22:07:29 -632.407065 0.0035 FIRE: 9 22:07:29 -632.407132 0.0034 FIRE: 10 22:07:29 -632.407211 0.0032 FIRE: 11 22:07:29 -632.407301 0.0031 FIRE: 12 22:07:29 -632.407402 0.0029 FIRE: 13 22:07:30 -632.407512 0.0026 FIRE: 14 22:07:30 -632.407629 0.0023 FIRE: 15 22:07:30 -632.407750 0.0020 FIRE: 16 22:07:30 -632.407872 0.0017 FIRE: 17 22:07:30 -632.407996 0.0017 FIRE: 18 22:07:30 -632.408127 0.0020 FIRE: 19 22:07:30 -632.408271 0.0022 FIRE: 20 22:07:30 -632.408434 0.0021 FIRE: 21 22:07:31 -632.408619 0.0018 FIRE: 22 22:07:31 -632.408821 0.0015 FIRE: 23 22:07:31 -632.409011 0.0011 FIRE: 24 22:07:31 -632.409152 0.0006 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.468793 Iterations: 163 Function evaluations: 376 Current VFE: 0.468793041483 Energy of Supercell: -633.801854661 Unrelaxed Cell Volume: 48853.1239335 Current Relaxed Cell Volume: 48816.400721 Current Relaxation Volume: 36.7232125288 Current Cell: [[ 3.65472982e+01 0.00000000e+00 0.00000000e+00] [ 4.20425445e-07 3.65472912e+01 0.00000000e+00] [-1.18138574e-05 1.05211910e-04 3.65472989e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:02 -632.409152 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.468793 Iterations: 171 Function evaluations: 375 Step Time Energy fmax FIRE: 0 22:10:37 -632.409152 0.0006 FIRE: 1 22:10:37 -632.409153 0.0006 FIRE: 2 22:10:37 -632.409153 0.0006 FIRE: 3 22:10:37 -632.409154 0.0006 FIRE: 4 22:10:37 -632.409155 0.0006 FIRE: 5 22:10:37 -632.409157 0.0006 FIRE: 6 22:10:37 -632.409158 0.0006 FIRE: 7 22:10:37 -632.409160 0.0006 FIRE: 8 22:10:38 -632.409162 0.0005 FIRE: 9 22:10:38 -632.409165 0.0005 FIRE: 10 22:10:38 -632.409168 0.0005 FIRE: 11 22:10:38 -632.409172 0.0005 FIRE: 12 22:10:38 -632.409176 0.0005 FIRE: 13 22:10:38 -632.409181 0.0005 FIRE: 14 22:10:38 -632.409186 0.0004 FIRE: 15 22:10:38 -632.409191 0.0004 FIRE: 16 22:10:39 -632.409197 0.0004 FIRE: 17 22:10:39 -632.409203 0.0003 FIRE: 18 22:10:39 -632.409210 0.0003 FIRE: 19 22:10:39 -632.409218 0.0003 Optimization terminated successfully. Current function value: 0.468719 Iterations: 227 Function evaluations: 513 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.468719375558 Vacancy Formation Energy (unrelaxed): 0.923909409129 Unrelaxed Cell Volume: 48853.1239335 Relaxed Cell Volume: 48816.400721 Relaxation Volume: 36.7232125288 Relaxed Cell Vector: [36.547293291146346, 5.478085999035942e-07, 36.54729571839144, -1.6042688251132437e-05, 8.273853797820469e-06, 36.54729281780274] Unrelaxed Cell Vector: [36.55645830186, 0.0, 36.55645830186, 0.0, 0.0, 36.55645830186] Relaxed Cell: [[ 3.65472933e+01 0.00000000e+00 0.00000000e+00] [ 5.47808600e-07 3.65472957e+01 0.00000000e+00] [-1.60426883e-05 8.27385380e-06 3.65472928e+01]] Unrelaxed Cell: [[36.5564583 0. 0. ] [ 0. 36.5564583 0. ] [ 0. 0. 36.5564583]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.9239094091248603, 0.9239094091275888, 0.9239094091286688] Formation Energy By Size: [0.4762417730643733, 0.47102308132679127, 0.4687193755581802] Relaxation Volume By Size: [39.449332084481284, 38.02732192070107, 36.72321252877737] [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: [0.92390941 0.92390941] Fitting Results: (array([ 9.23909409e-01, -8.09556924e-10]), 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: [0.47624177 0.47102308] Fitting Results: (array([0.46385455, 1.54840304]), 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: [39.44933208 38.02732192] Fitting Results: (array([ 36.07401126, 421.91510354]), 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: [0.92390941 0.92390941] Fitting Results: (array([ 9.23909409e-01, -6.30170132e-10]), 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: [0.47102308 0.46871938] Fitting Results: (array([0.46480126, 1.34391302]), 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: [38.02732192 36.72321253] Fitting Results: (array([ 34.5051997 , 760.77839865]), 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: [0.92390941 0.92390941 0.92390941] Fitting Results: (array([ 9.23909409e-01, -7.57441236e-10]), array([2.67813968e-26]), 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: [0.47624177 0.47102308 0.46871938] Fitting Results: (array([0.46427896, 1.48904695]), array([3.4763301e-08]), 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: [39.44933208 38.02732192 36.72321253] Fitting Results: (array([ 35.37071685, 520.27491654]), array([0.09546096]), 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: [0.92390941 0.92390941 0.92390941] Fitting Results: (array([ 9.23909409e-01, 3.32573632e-10, -4.64674851e-09]), 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: [0.47624177 0.47102308 0.46871938] Fitting Results: (array([0.46579378, 0.24717644, 5.29411122]), 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: [39.44933208 38.02732192 36.72321253] Fitting Results: (array([ 32.86047792, 2578.19597418, -8772.94601618]), 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: [0.92390941 0.92390941 0.92390941] Fitting Results: (array([ 9.23909409e-01, -1.90929594e-10, -1.08931699e-08]), 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: [0.47624177 0.47102308 0.46871938] Fitting Results: (array([ 0.46552144, 0.84361163, 12.41075406]), 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: [39.44933208 38.02732192 36.72321253] Fitting Results: (array([ 33.31178436, 1589.83485605, -20566.03477325]), 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: [0.92390941 0.92390941 0.92390941] Fitting Results: (array([ 9.23909409e-01, -3.63712144e-10, -3.53000955e-08]), 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: [0.47624177 0.47102308 0.46871938] Fitting Results: (array([ 0.4653441 , 1.04046541, 40.21793543]), 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: [39.44933208 38.02732192 36.72321253] Fitting Results: (array([ 3.36056518e+01, 1.26362568e+03, -6.66457054e+04]), 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([0.9239094091313369, 0.9239094091305058]) list([0.9239094091309643]) list([0.9239094091296345]) list([0.9239094091298734]) list([0.9239094091300295])] Formation Energy Fits By Size: [list([0.4638545487202226, 0.4648012618099913]) list([0.4642789578995504]) list([0.4657937835976518]) list([0.46552143876430735]) list([0.46534410188439995])] Relaxation Volume Fits By Size: [list([36.074011256167815, 34.50519970471817]) list([35.370716847052634]) list([32.860477916908025]) list([33.31178436354515]) list([33.60565179677685])] [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" 0.9239094091305058 "source-unit" "eV" "source-std-uncert-value" 7.366592490143375e-05 } "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" 5.22235118598 "source-unit" "angstrom" } "host-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-c" { "source-value" 5.22235118598 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.923909409127219 "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" 5.22235118598 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.22235118598 "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" [ "K" ] } } { "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" 0.4648012618099913 "source-unit" "eV" "source-std-uncert-value" 0.0009952518110871744 } "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" 5.22235118598 "source-unit" "angstrom" } "host-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-c" { "source-value" 5.22235118598 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.923909409127219 "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" 5.22235118598 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.22235118598 "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" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 34.50519970471817 "source-unit" "angstrom^3" "source-std-uncert-value" 1.6447444300908958 } "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" 5.22235118598 "source-unit" "angstrom" } "host-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-c" { "source-value" 5.22235118598 "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" [ "K" ] } } ]