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: Si diamond SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 [5.474051356315613] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.42215407 0. 0. ] [ 0. 16.42215407 0. ] [ 0. 0. 16.42215407]] Unrelaxed Cell Vector: [16.42215406894684, 0.0, 16.42215406894684, 0.0, 0.0, 16.42215406894684] Unrelaxed Cell Energy: -1170.3665780846534 Energy of Unrelaxed Cell With Vacancy: -1170.3665780846534 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:34 -1162.033271* 0.4645 FIRE: 1 16:47:34 -1162.044367* 0.4487 FIRE: 2 16:47:34 -1162.064000* 0.4178 FIRE: 3 16:47:34 -1162.088378* 0.3735 FIRE: 4 16:47:34 -1162.114354* 0.3184 FIRE: 5 16:47:34 -1162.140491* 0.2570 FIRE: 6 16:47:34 -1162.166318* 0.1942 FIRE: 7 16:47:34 -1162.190679* 0.1346 FIRE: 8 16:47:34 -1162.213124* 0.0941 FIRE: 9 16:47:34 -1162.229438* 0.0894 FIRE: 10 16:47:34 -1162.238162* 0.0992 FIRE: 11 16:47:34 -1162.240760* 0.0824 FIRE: 12 16:47:34 -1162.241541* 0.0815 FIRE: 13 16:47:35 -1162.242988* 0.0797 FIRE: 14 16:47:35 -1162.244895* 0.0765 FIRE: 15 16:47:35 -1162.247014* 0.0718 FIRE: 16 16:47:35 -1162.249113* 0.0651 FIRE: 17 16:47:35 -1162.251016* 0.0559 FIRE: 18 16:47:35 -1162.252618* 0.0440 FIRE: 19 16:47:35 -1162.253980* 0.0278 FIRE: 20 16:47:35 -1162.254923* 0.0133 FIRE: 21 16:47:35 -1162.255218* 0.0161 FIRE: 22 16:47:35 -1162.255232* 0.0160 FIRE: 23 16:47:35 -1162.255259* 0.0157 FIRE: 24 16:47:35 -1162.255297* 0.0154 FIRE: 25 16:47:35 -1162.255344* 0.0149 FIRE: 26 16:47:36 -1162.255397* 0.0142 FIRE: 27 16:47:36 -1162.255451* 0.0134 FIRE: 28 16:47:36 -1162.255505* 0.0125 FIRE: 29 16:47:36 -1162.255560* 0.0113 FIRE: 30 16:47:36 -1162.255613* 0.0097 FIRE: 31 16:47:36 -1162.255657* 0.0077 FIRE: 32 16:47:36 -1162.255690* 0.0052 FIRE: 33 16:47:36 -1162.255708* 0.0033 FIRE: 34 16:47:36 -1162.255712* 0.0039 FIRE: 35 16:47:36 -1162.255713* 0.0039 FIRE: 36 16:47:36 -1162.255715* 0.0038 FIRE: 37 16:47:36 -1162.255718* 0.0037 FIRE: 38 16:47:36 -1162.255721* 0.0035 FIRE: 39 16:47:37 -1162.255726* 0.0033 FIRE: 40 16:47:37 -1162.255730* 0.0031 FIRE: 41 16:47:37 -1162.255735* 0.0028 FIRE: 42 16:47:37 -1162.255740* 0.0025 FIRE: 43 16:47:37 -1162.255745* 0.0021 FIRE: 44 16:47:37 -1162.255751* 0.0017 FIRE: 45 16:47:37 -1162.255756* 0.0015 FIRE: 46 16:47:37 -1162.255760* 0.0014 FIRE: 47 16:47:37 -1162.255763* 0.0019 FIRE: 48 16:47:37 -1162.255765* 0.0023 FIRE: 49 16:47:37 -1162.255767* 0.0027 FIRE: 50 16:47:37 -1162.255768* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.680255 Iterations: 283 Function evaluations: 555 Current VFE: 2.6802545120497143 Energy of Supercell: -1170.3665780846534 Unrelaxed Cell Volume: 4428.84383352143 Current Relaxed Cell Volume: 4415.113098658875 Current Relaxation Volume: 13.730734862554527 Current Cell: [[1.64051650e+01 0.00000000e+00 0.00000000e+00] [2.33820715e-05 1.64051655e+01 0.00000000e+00] [7.41123803e-06 1.99172735e-05 1.64051654e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:27 -1162.267960* 0.0258 FIRE: 1 16:48:27 -1162.267987* 0.0247 FIRE: 2 16:48:27 -1162.268037* 0.0225 FIRE: 3 16:48:27 -1162.268103* 0.0194 FIRE: 4 16:48:27 -1162.268175* 0.0157 FIRE: 5 16:48:27 -1162.268247* 0.0118 FIRE: 6 16:48:27 -1162.268312* 0.0079 FIRE: 7 16:48:27 -1162.268367* 0.0048 FIRE: 8 16:48:27 -1162.268414* 0.0036 FIRE: 9 16:48:27 -1162.268449* 0.0037 FIRE: 10 16:48:28 -1162.268469* 0.0029 FIRE: 11 16:48:28 -1162.268474* 0.0042 FIRE: 12 16:48:28 -1162.268475* 0.0042 FIRE: 13 16:48:28 -1162.268477* 0.0041 FIRE: 14 16:48:28 -1162.268480* 0.0039 FIRE: 15 16:48:28 -1162.268484* 0.0037 FIRE: 16 16:48:28 -1162.268487* 0.0034 FIRE: 17 16:48:28 -1162.268491* 0.0031 FIRE: 18 16:48:28 -1162.268494* 0.0026 FIRE: 19 16:48:28 -1162.268496* 0.0019 FIRE: 20 16:48:28 -1162.268498* 0.0011 FIRE: 21 16:48:28 -1162.268499* 0.0004 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.679695 Iterations: 173 Function evaluations: 377 Current VFE: 2.6796948826367952 Energy of Supercell: -1170.3665780846534 Unrelaxed Cell Volume: 4428.84383352143 Current Relaxed Cell Volume: 4414.550044056537 Current Relaxation Volume: 14.293789464892143 Current Cell: [[1.64044679e+01 0.00000000e+00 0.00000000e+00] [2.28951914e-05 1.64044680e+01 0.00000000e+00] [7.59337789e-06 2.02824449e-05 1.64044678e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:59 -1162.268519* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.679695 Iterations: 241 Function evaluations: 467 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:49:44 -1162.268519* 0.0009 FIRE: 1 16:49:44 -1162.268520* 0.0009 FIRE: 2 16:49:44 -1162.268520* 0.0008 FIRE: 3 16:49:45 -1162.268520* 0.0007 FIRE: 4 16:49:45 -1162.268520* 0.0006 FIRE: 5 16:49:45 -1162.268520* 0.0005 FIRE: 6 16:49:45 -1162.268520* 0.0003 FIRE: 7 16:49:45 -1162.268520* 0.0001 FIRE: 8 16:49:45 -1162.268520* 0.0001 FIRE: 9 16:49:45 -1162.268520* 0.0001 FIRE: 10 16:49:45 -1162.268520* 0.0001 FIRE: 11 16:49:45 -1162.268521* 0.0001 FIRE: 12 16:49:45 -1162.268521* 0.0001 FIRE: 13 16:49:45 -1162.268521* 0.0001 FIRE: 14 16:49:45 -1162.268521* 0.0001 FIRE: 15 16:49:45 -1162.268521* 0.0001 FIRE: 16 16:49:46 -1162.268521* 0.0001 FIRE: 17 16:49:46 -1162.268521* 0.0001 FIRE: 18 16:49:46 -1162.268521* 0.0001 FIRE: 19 16:49:46 -1162.268521* 0.0001 FIRE: 20 16:49:46 -1162.268521* 0.0001 Optimization terminated successfully. Current function value: 2.679694 Iterations: 335 Function evaluations: 683 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.679693718999488 Vacancy Formation Energy (unrelaxed): 2.914943454127524 Unrelaxed Cell Volume: 4428.84383352143 Relaxed Cell Volume: 4414.550044056537 Relaxation Volume: 14.293789464892143 Relaxed Cell Vector: [16.404451516887534, 4.0063326837747854e-06, 16.404451225799434, 1.4419790185692009e-05, 5.963624209326616e-06, 16.404451547541626] Unrelaxed Cell Vector: [16.42215406894684, 0.0, 16.42215406894684, 0.0, 0.0, 16.42215406894684] Relaxed Cell: [[1.64044515e+01 0.00000000e+00 0.00000000e+00] [4.00633268e-06 1.64044512e+01 0.00000000e+00] [1.44197902e-05 5.96362421e-06 1.64044515e+01]] Unrelaxed Cell: [[16.42215407 0. 0. ] [ 0. 16.42215407 0. ] [ 0. 0. 16.42215407]] Supercell Size: 4 Unrelaxed Cell: [[21.89620543 0. 0. ] [ 0. 21.89620543 0. ] [ 0. 0. 21.89620543]] Unrelaxed Cell Vector: [21.89620542526245, 0.0, 21.89620542526245, 0.0, 0.0, 21.89620542526245] Unrelaxed Cell Energy: -2774.2022591636146 Energy of Unrelaxed Cell With Vacancy: -2774.2022591636146 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:50 -2765.868952* 0.4645 FIRE: 1 16:50:50 -2765.880049* 0.4487 FIRE: 2 16:50:50 -2765.899685* 0.4178 FIRE: 3 16:50:50 -2765.924069* 0.3735 FIRE: 4 16:50:50 -2765.950060* 0.3184 FIRE: 5 16:50:51 -2765.976221* 0.2570 FIRE: 6 16:50:51 -2766.002086* 0.1942 FIRE: 7 16:50:51 -2766.026496* 0.1347 FIRE: 8 16:50:52 -2766.048995* 0.0940 FIRE: 9 16:50:52 -2766.065315* 0.0887 FIRE: 10 16:50:52 -2766.073966* 0.0983 FIRE: 11 16:50:52 -2766.076587* 0.0825 FIRE: 12 16:50:53 -2766.077406* 0.0817 FIRE: 13 16:50:53 -2766.078929* 0.0798 FIRE: 14 16:50:53 -2766.080950* 0.0768 FIRE: 15 16:50:54 -2766.083224* 0.0722 FIRE: 16 16:50:54 -2766.085522* 0.0656 FIRE: 17 16:50:54 -2766.087671* 0.0565 FIRE: 18 16:50:54 -2766.089572* 0.0449 FIRE: 19 16:50:54 -2766.091324* 0.0290 FIRE: 20 16:50:55 -2766.092762* 0.0156 FIRE: 21 16:50:55 -2766.093651* 0.0144 FIRE: 22 16:50:55 -2766.093819* 0.0366 FIRE: 23 16:50:55 -2766.093855* 0.0360 FIRE: 24 16:50:55 -2766.093925* 0.0349 FIRE: 25 16:50:56 -2766.094025* 0.0332 FIRE: 26 16:50:56 -2766.094148* 0.0310 FIRE: 27 16:50:56 -2766.094288* 0.0284 FIRE: 28 16:50:56 -2766.094437* 0.0254 FIRE: 29 16:50:56 -2766.094589* 0.0222 FIRE: 30 16:50:56 -2766.094754* 0.0185 FIRE: 31 16:50:57 -2766.094924* 0.0144 FIRE: 32 16:50:57 -2766.095091* 0.0099 FIRE: 33 16:50:57 -2766.095243* 0.0058 FIRE: 34 16:50:57 -2766.095371* 0.0049 FIRE: 35 16:50:57 -2766.095469* 0.0066 FIRE: 36 16:50:58 -2766.095546* 0.0086 FIRE: 37 16:50:58 -2766.095617* 0.0089 FIRE: 38 16:50:58 -2766.095695* 0.0074 FIRE: 39 16:50:58 -2766.095771* 0.0071 FIRE: 40 16:50:58 -2766.095818* 0.0051 FIRE: 41 16:50:59 -2766.095812* 0.0031 FIRE: 42 16:50:59 -2766.095817* 0.0029 FIRE: 43 16:50:59 -2766.095825* 0.0025 FIRE: 44 16:50:59 -2766.095836* 0.0019 FIRE: 45 16:50:59 -2766.095847* 0.0014 FIRE: 46 16:50:59 -2766.095858* 0.0014 FIRE: 47 16:51:00 -2766.095868* 0.0015 FIRE: 48 16:51:00 -2766.095876* 0.0014 FIRE: 49 16:51:00 -2766.095884* 0.0014 FIRE: 50 16:51:01 -2766.095890* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.682635 Iterations: 383 Function evaluations: 693 Current VFE: 2.682635185320123 Energy of Supercell: -2774.2022591636146 Unrelaxed Cell Volume: 10498.000197976728 Current Relaxed Cell Volume: 10484.02216464042 Current Relaxation Volume: 13.978033336306908 Current Cell: [[ 2.18864827e+01 0.00000000e+00 0.00000000e+00] [-1.98847458e-06 2.18864830e+01 0.00000000e+00] [ 2.25474657e-05 5.18051010e-05 2.18864829e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:57 -2766.101260* 0.0084 FIRE: 1 16:53:57 -2766.101264* 0.0080 FIRE: 2 16:53:57 -2766.101270* 0.0073 FIRE: 3 16:53:57 -2766.101279* 0.0063 FIRE: 4 16:53:57 -2766.101289* 0.0051 FIRE: 5 16:53:57 -2766.101298* 0.0039 FIRE: 6 16:53:58 -2766.101307* 0.0027 FIRE: 7 16:53:58 -2766.101314* 0.0017 FIRE: 8 16:53:58 -2766.101320* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.682575 Iterations: 221 Function evaluations: 444 Current VFE: 2.682575136331252 Energy of Supercell: -2774.2022591636146 Unrelaxed Cell Volume: 10498.000197976728 Current Relaxed Cell Volume: 10483.891864074441 Current Relaxation Volume: 14.108333902286176 Current Cell: [[ 2.18863920e+01 0.00000000e+00 0.00000000e+00] [-1.99052371e-06 2.18863926e+01 0.00000000e+00] [ 3.31419366e-05 2.07305276e-05 2.18863920e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:48 -2766.101320* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.682575 Iterations: 199 Function evaluations: 406 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:32 -2766.101320* 0.0008 FIRE: 1 16:57:32 -2766.101320* 0.0008 FIRE: 2 16:57:32 -2766.101321* 0.0008 FIRE: 3 16:57:32 -2766.101322* 0.0009 FIRE: 4 16:57:33 -2766.101322* 0.0009 FIRE: 5 16:57:33 -2766.101323* 0.0009 FIRE: 6 16:57:33 -2766.101324* 0.0009 FIRE: 7 16:57:33 -2766.101324* 0.0008 FIRE: 8 16:57:33 -2766.101325* 0.0006 FIRE: 9 16:57:34 -2766.101325* 0.0004 FIRE: 10 16:57:34 -2766.101325* 0.0001 FIRE: 11 16:57:34 -2766.101325* 0.0002 FIRE: 12 16:57:34 -2766.101325* 0.0002 FIRE: 13 16:57:34 -2766.101325* 0.0002 FIRE: 14 16:57:34 -2766.101325* 0.0001 FIRE: 15 16:57:35 -2766.101325* 0.0001 FIRE: 16 16:57:35 -2766.101326* 0.0001 FIRE: 17 16:57:35 -2766.101326* 0.0001 FIRE: 18 16:57:35 -2766.101326* 0.0001 FIRE: 19 16:57:35 -2766.101326* 0.0001 FIRE: 20 16:57:36 -2766.101326* 0.0001 Optimization terminated successfully. Current function value: 2.682570 Iterations: 290 Function evaluations: 604 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.6825697183903685 Vacancy Formation Energy (unrelaxed): 2.914943454126842 Unrelaxed Cell Volume: 10498.000197976728 Relaxed Cell Volume: 10483.891864074441 Relaxation Volume: 14.108333902286176 Relaxed Cell Vector: [21.886363371235973, -3.2592762245509174e-06, 21.886363359016006, 5.001149999111785e-07, 1.749204911222581e-05, 21.886362940917042] Unrelaxed Cell Vector: [21.89620542526245, 0.0, 21.89620542526245, 0.0, 0.0, 21.89620542526245] Relaxed Cell: [[ 2.18863634e+01 0.00000000e+00 0.00000000e+00] [-3.25927622e-06 2.18863634e+01 0.00000000e+00] [ 5.00115000e-07 1.74920491e-05 2.18863629e+01]] Unrelaxed Cell: [[21.89620543 0. 0. ] [ 0. 21.89620543 0. ] [ 0. 0. 21.89620543]] Supercell Size: 5 Unrelaxed Cell: [[27.37025678 0. 0. ] [ 0. 27.37025678 0. ] [ 0. 0. 27.37025678]] Unrelaxed Cell Vector: [27.370256781578064, 0.0, 27.370256781578064, 0.0, 0.0, 27.370256781578064] Unrelaxed Cell Energy: -5418.363787429036 Energy of Unrelaxed Cell With Vacancy: -5418.363787429036 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:30 -5410.030480* 0.4645 FIRE: 1 16:59:30 -5410.041577* 0.4487 FIRE: 2 16:59:31 -5410.061213* 0.4178 FIRE: 3 16:59:31 -5410.085598* 0.3735 FIRE: 4 16:59:31 -5410.111588* 0.3184 FIRE: 5 16:59:32 -5410.137749* 0.2570 FIRE: 6 16:59:32 -5410.163613* 0.1942 FIRE: 7 16:59:32 -5410.188024* 0.1347 FIRE: 8 16:59:33 -5410.210523* 0.0940 FIRE: 9 16:59:33 -5410.226848* 0.0887 FIRE: 10 16:59:33 -5410.235504* 0.0984 FIRE: 11 16:59:34 -5410.238110* 0.0825 FIRE: 12 16:59:34 -5410.238926* 0.0817 FIRE: 13 16:59:35 -5410.240442* 0.0798 FIRE: 14 16:59:35 -5410.242455* 0.0768 FIRE: 15 16:59:35 -5410.244719* 0.0722 FIRE: 16 16:59:36 -5410.247007* 0.0655 FIRE: 17 16:59:36 -5410.249148* 0.0565 FIRE: 18 16:59:36 -5410.251048* 0.0448 FIRE: 19 16:59:37 -5410.252809* 0.0290 FIRE: 20 16:59:37 -5410.254280* 0.0155 FIRE: 21 16:59:37 -5410.255246* 0.0142 FIRE: 22 16:59:38 -5410.255558* 0.0363 FIRE: 23 16:59:38 -5410.255599* 0.0358 FIRE: 24 16:59:38 -5410.255677* 0.0346 FIRE: 25 16:59:39 -5410.255790* 0.0330 FIRE: 26 16:59:39 -5410.255930* 0.0308 FIRE: 27 16:59:39 -5410.256090* 0.0282 FIRE: 28 16:59:40 -5410.256264* 0.0253 FIRE: 29 16:59:40 -5410.256444* 0.0221 FIRE: 30 16:59:40 -5410.256643* 0.0185 FIRE: 31 16:59:41 -5410.256856* 0.0144 FIRE: 32 16:59:41 -5410.257074* 0.0100 FIRE: 33 16:59:41 -5410.257289* 0.0057 FIRE: 34 16:59:42 -5410.257494* 0.0050 FIRE: 35 16:59:42 -5410.257686* 0.0067 FIRE: 36 16:59:42 -5410.257876* 0.0088 FIRE: 37 16:59:43 -5410.258082* 0.0094 FIRE: 38 16:59:43 -5410.258313* 0.0079 FIRE: 39 16:59:43 -5410.258551* 0.0063 FIRE: 40 16:59:44 -5410.258746* 0.0037 FIRE: 41 16:59:44 -5410.258839* 0.0024 FIRE: 42 16:59:45 -5410.258794* 0.0048 FIRE: 43 16:59:45 -5410.258800* 0.0045 FIRE: 44 16:59:45 -5410.258810* 0.0038 FIRE: 45 16:59:46 -5410.258824* 0.0029 FIRE: 46 16:59:46 -5410.258837* 0.0023 FIRE: 47 16:59:46 -5410.258849* 0.0020 FIRE: 48 16:59:47 -5410.258857* 0.0015 FIRE: 49 16:59:47 -5410.258863* 0.0014 FIRE: 50 16:59:47 -5410.258865* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.683780 Iterations: 402 Function evaluations: 721 Current VFE: 2.683780482245311 Energy of Supercell: -5418.363787429036 Unrelaxed Cell Volume: 20503.906636673313 Current Relaxed Cell Volume: 20489.87484191455 Current Relaxation Volume: 14.03179475876459 Current Cell: [[2.73640111e+01 0.00000000e+00 0.00000000e+00] [3.10713443e-05 2.73640125e+01 0.00000000e+00] [5.13557958e-05 3.85612159e-05 2.73640118e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:04:01 -5410.261643* 0.0030 FIRE: 1 17:04:02 -5410.261644* 0.0028 FIRE: 2 17:04:02 -5410.261646* 0.0026 FIRE: 3 17:04:02 -5410.261648* 0.0023 FIRE: 4 17:04:03 -5410.261651* 0.0019 FIRE: 5 17:04:03 -5410.261654* 0.0015 FIRE: 6 17:04:03 -5410.261656* 0.0011 FIRE: 7 17:04:04 -5410.261658* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.683765 Iterations: 426 Function evaluations: 754 Current VFE: 2.683765402496647 Energy of Supercell: -5418.363787429036 Unrelaxed Cell Volume: 20503.906636673313 Current Relaxed Cell Volume: 20489.83717079956 Current Relaxation Volume: 14.069465873752051 Current Cell: [[2.73639950e+01 0.00000000e+00 0.00000000e+00] [1.09818578e-05 2.73639950e+01 0.00000000e+00] [1.77233830e-05 1.34271216e-05 2.73639949e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:08:31 -5410.261658* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.683765 Iterations: 139 Function evaluations: 308 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:10:17 -5410.261658* 0.0008 FIRE: 1 17:10:17 -5410.261658* 0.0008 FIRE: 2 17:10:17 -5410.261659* 0.0008 FIRE: 3 17:10:18 -5410.261659* 0.0008 FIRE: 4 17:10:18 -5410.261660* 0.0008 FIRE: 5 17:10:18 -5410.261660* 0.0007 FIRE: 6 17:10:19 -5410.261661* 0.0006 FIRE: 7 17:10:19 -5410.261661* 0.0005 FIRE: 8 17:10:19 -5410.261662* 0.0003 FIRE: 9 17:10:20 -5410.261662* 0.0002 FIRE: 10 17:10:20 -5410.261663* 0.0002 FIRE: 11 17:10:20 -5410.261663* 0.0004 FIRE: 12 17:10:21 -5410.261663* 0.0004 FIRE: 13 17:10:21 -5410.261663* 0.0004 FIRE: 14 17:10:21 -5410.261663* 0.0003 FIRE: 15 17:10:22 -5410.261663* 0.0003 FIRE: 16 17:10:22 -5410.261663* 0.0003 FIRE: 17 17:10:23 -5410.261663* 0.0002 FIRE: 18 17:10:23 -5410.261663* 0.0002 FIRE: 19 17:10:23 -5410.261663* 0.0001 FIRE: 20 17:10:24 -5410.261663* 0.0001 Optimization terminated successfully. Current function value: 2.683761 Iterations: 176 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.683760665868249 Vacancy Formation Energy (unrelaxed): 2.914943454132299 Unrelaxed Cell Volume: 20503.906636673313 Relaxed Cell Volume: 20489.83717079956 Relaxation Volume: 14.069465873752051 Relaxed Cell Vector: [27.36398493515768, 1.1289905837724325e-05, 27.363984800891103, 1.735899576452858e-05, 1.3580837307479453e-05, 27.36398481149648] Unrelaxed Cell Vector: [27.370256781578064, 0.0, 27.370256781578064, 0.0, 0.0, 27.370256781578064] Relaxed Cell: [[2.73639849e+01 0.00000000e+00 0.00000000e+00] [1.12899058e-05 2.73639848e+01 0.00000000e+00] [1.73589958e-05 1.35808373e-05 2.73639848e+01]] Unrelaxed Cell: [[27.37025678 0. 0. ] [ 0. 27.37025678 0. ] [ 0. 0. 27.37025678]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.914943454127524, 2.914943454126842, 2.914943454132299] Formation Energy By Size: [2.679693718999488, 2.6825697183903685, 2.683760665868249] Relaxation Volume By Size: [14.293789464892143, 14.108333902286176, 14.069465873752051] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.91494345 2.91494345] Fitting Results: (array([2.91494345e+00, 3.18534467e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.67969372 2.68256972] Fitting Results: (array([ 2.68466842, -0.13431694]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [14.29378946 14.1083339 ] Fitting Results: (array([13.97300146, 8.661276 ]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.91494345 2.91494345] Fitting Results: (array([ 2.91494345e+00, -7.15673905e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.68256972 2.68376067] Fitting Results: (array([ 2.68501018, -0.15618983]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [14.1083339 14.06946587] Fitting Results: (array([14.0286863 , 5.09744637]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.91494345 2.91494345 2.91494345] Fitting Results: (array([ 2.91494345e+00, -1.21839604e-10]), array([1.09536572e-23]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.67969372 2.68256972 2.68376067] Fitting Results: (array([ 2.68481494, -0.13881369]), array([9.37872802e-09]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [14.29378946 14.1083339 14.06946587] Fitting Results: (array([13.99687465, 7.92860439]), array([0.00024898]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.91494345 2.91494345 2.91494345] Fitting Results: (array([ 2.91494345e+00, -3.18160157e-09, 8.15295133e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.67969372 2.68256972 2.68376067] Fitting Results: (array([ 2.68520573, -0.22834605, 0.23856529]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [14.29378946 14.1083339 14.06946587] Fitting Results: (array([14.06054722, -6.65923036, 38.87031329]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.91494345 2.91494345 2.91494345] Fitting Results: (array([ 2.91494345e+00, -1.77994808e-09, 1.23600356e-08]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.67969372 2.68256972 2.68376067] Fitting Results: (array([ 2.68514359, -0.18733197, 0.3616697 ]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [14.29378946 14.1083339 14.06946587] Fitting Results: (array([1.40504221e+01, 2.33449911e-02, 5.89281645e+01]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.91494345 2.91494345 2.91494345] Fitting Results: (array([ 2.91494345e+00, -1.32384954e-09, 2.57431356e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.67969372 2.68256972 2.68376067] Fitting Results: (array([ 2.68510434, -0.17398597, 0.7532755 ]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [14.29378946 14.1083339 14.06946587] Fitting Results: (array([ 14.04402804, 2.19785729, 122.73392892]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[2.9149434541263424, 2.914943454138022], [2.9149434541313526], [2.914943454144707], [2.9149434541425823], [2.914943454141241]] Formation Energy Fits By Size: [[2.6846684206485767, 2.685010184533565], [2.684814941542938], [2.6852057298492027], [2.685143587289922], [2.685104343971267]] Relaxation Volume Fits By Size: [[13.973001464708842, 14.028686302830994], [13.996874649215039], [14.060547215364808], [14.050422101196732], [14.044028043946284]] [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" 2.914943454138022 "source-unit" "eV" "source-std-uncert-value" 4.736628397954688e-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" [ "diamond" ] } "host-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.418363787428973 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.685010184533565 "source-unit" "eV" "source-std-uncert-value" 0.00019560267410347106 } "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" [ "diamond" ] } "host-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.418363787428973 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 14.028686302830994 "source-unit" "angstrom^3" "source-std-uncert-value" 0.039178834753706045 } "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" [ "diamond" ] } "host-a" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-b" { "source-value" 5.474051356315613 "source-unit" "angstrom" } "host-c" { "source-value" 5.474051356315613 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]