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: Au fcc EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 [4.070110480487348] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.28044192 0. 0. ] [ 0. 16.28044192 0. ] [ 0. 0. 16.28044192]] Unrelaxed Cell Vector: [16.280441921949393, 0.0, 16.280441921949393, 0.0, 0.0, 16.280441921949393] Unrelaxed Cell Energy: -1004.5997839461468 Energy of Unrelaxed Cell With Vacancy: -1004.5997839461468 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:35 -999.452963* 0.1594 FIRE: 1 13:31:35 -999.457097* 0.1535 FIRE: 2 13:31:35 -999.464854* 0.1419 FIRE: 3 13:31:35 -999.475293* 0.1254 FIRE: 4 13:31:35 -999.487193* 0.1047 FIRE: 5 13:31:35 -999.499229* 0.0811 FIRE: 6 13:31:35 -999.510173* 0.0557 FIRE: 7 13:31:35 -999.519053* 0.0303 FIRE: 8 13:31:35 -999.525770* 0.0210 FIRE: 9 13:31:35 -999.529247* 0.0206 FIRE: 10 13:31:35 -999.528990* 0.0410 FIRE: 11 13:31:35 -999.529139* 0.0401 FIRE: 12 13:31:35 -999.529426* 0.0382 FIRE: 13 13:31:35 -999.529826* 0.0356 FIRE: 14 13:31:35 -999.530309* 0.0322 FIRE: 15 13:31:35 -999.530835* 0.0281 FIRE: 16 13:31:35 -999.531364* 0.0235 FIRE: 17 13:31:35 -999.531856* 0.0184 FIRE: 18 13:31:35 -999.532312* 0.0125 FIRE: 19 13:31:35 -999.532664* 0.0059 FIRE: 20 13:31:35 -999.532835* 0.0021 FIRE: 21 13:31:35 -999.532774* 0.0073 FIRE: 22 13:31:35 -999.532777* 0.0072 FIRE: 23 13:31:35 -999.532782* 0.0071 FIRE: 24 13:31:35 -999.532789* 0.0068 FIRE: 25 13:31:35 -999.532797* 0.0064 FIRE: 26 13:31:35 -999.532808* 0.0060 FIRE: 27 13:31:35 -999.532819* 0.0055 FIRE: 28 13:31:35 -999.532830* 0.0049 FIRE: 29 13:31:35 -999.532842* 0.0042 FIRE: 30 13:31:35 -999.532855* 0.0034 FIRE: 31 13:31:35 -999.532867* 0.0024 FIRE: 32 13:31:35 -999.532876* 0.0013 FIRE: 33 13:31:35 -999.532881* 0.0006 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.128550 Iterations: 333 Function evaluations: 621 Current VFE: 1.128550076885631 Energy of Supercell: -1004.5997839461468 Unrelaxed Cell Volume: 4315.1765403974705 Current Relaxed Cell Volume: 4304.647257969912 Current Relaxation Volume: 10.529282427558428 Current Cell: [[ 1.62671888e+01 0.00000000e+00 0.00000000e+00] [ 1.25287777e-05 1.62671898e+01 0.00000000e+00] [-2.49092059e-05 -3.33111241e-05 1.62671896e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:49 -999.547016* 0.0087 FIRE: 1 13:31:49 -999.547028* 0.0084 FIRE: 2 13:31:49 -999.547051* 0.0077 FIRE: 3 13:31:49 -999.547082* 0.0067 FIRE: 4 13:31:49 -999.547116* 0.0055 FIRE: 5 13:31:49 -999.547149* 0.0041 FIRE: 6 13:31:49 -999.547177* 0.0026 FIRE: 7 13:31:49 -999.547197* 0.0014 FIRE: 8 13:31:49 -999.547210* 0.0010 FIRE: 9 13:31:49 -999.547213* 0.0017 FIRE: 10 13:31:49 -999.547213* 0.0017 FIRE: 11 13:31:49 -999.547214* 0.0016 FIRE: 12 13:31:49 -999.547215* 0.0015 FIRE: 13 13:31:49 -999.547216* 0.0014 FIRE: 14 13:31:49 -999.547217* 0.0012 FIRE: 15 13:31:49 -999.547218* 0.0010 FIRE: 16 13:31:49 -999.547220* 0.0008 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.128344 Iterations: 170 Function evaluations: 367 Current VFE: 1.128343685262621 Energy of Supercell: -1004.5997839461468 Unrelaxed Cell Volume: 4315.1765403974705 Current Relaxed Cell Volume: 4304.501084161419 Current Relaxation Volume: 10.675456236051104 Current Cell: [[ 1.62670055e+01 0.00000000e+00 0.00000000e+00] [ 1.28012342e-05 1.62670051e+01 0.00000000e+00] [-2.48410340e-05 -3.33628041e-05 1.62670052e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:59 -999.547222* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.128344 Iterations: 254 Function evaluations: 497 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:12 -999.547222* 0.0007 FIRE: 1 13:32:12 -999.547223* 0.0007 FIRE: 2 13:32:12 -999.547223* 0.0006 FIRE: 3 13:32:12 -999.547224* 0.0005 FIRE: 4 13:32:12 -999.547225* 0.0004 FIRE: 5 13:32:12 -999.547225* 0.0004 FIRE: 6 13:32:12 -999.547226* 0.0003 FIRE: 7 13:32:12 -999.547226* 0.0002 FIRE: 8 13:32:12 -999.547226* 0.0003 FIRE: 9 13:32:12 -999.547226* 0.0004 FIRE: 10 13:32:12 -999.547226* 0.0004 FIRE: 11 13:32:12 -999.547226* 0.0004 FIRE: 12 13:32:12 -999.547227* 0.0004 FIRE: 13 13:32:12 -999.547227* 0.0003 FIRE: 14 13:32:12 -999.547227* 0.0003 FIRE: 15 13:32:12 -999.547227* 0.0003 FIRE: 16 13:32:12 -999.547227* 0.0002 FIRE: 17 13:32:12 -999.547227* 0.0002 FIRE: 18 13:32:12 -999.547227* 0.0001 FIRE: 19 13:32:12 -999.547227* 0.0001 FIRE: 20 13:32:12 -999.547227* 0.0000 Optimization terminated successfully. Current function value: 1.128339 Iterations: 268 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.128339285477523 Vacancy Formation Energy (unrelaxed): 1.2226029746219638 Unrelaxed Cell Volume: 4315.1765403974705 Relaxed Cell Volume: 4304.501084161419 Relaxation Volume: 10.675456236051104 Relaxed Cell Vector: [16.26700793546717, 1.2965731111550998e-05, 16.267003389392123, 1.272915452643312e-06, -1.6732911536664721e-06, 16.267007479430212] Unrelaxed Cell Vector: [16.280441921949393, 0.0, 16.280441921949393, 0.0, 0.0, 16.280441921949393] Relaxed Cell: [[ 1.62670079e+01 0.00000000e+00 0.00000000e+00] [ 1.29657311e-05 1.62670034e+01 0.00000000e+00] [ 1.27291545e-06 -1.67329115e-06 1.62670075e+01]] Unrelaxed Cell: [[16.28044192 0. 0. ] [ 0. 16.28044192 0. ] [ 0. 0. 16.28044192]] Supercell Size: 5 Unrelaxed Cell: [[20.3505524 0. 0. ] [ 0. 20.3505524 0. ] [ 0. 0. 20.3505524]] Unrelaxed Cell Vector: [20.35055240243674, 0.0, 20.35055240243674, 0.0, 0.0, 20.35055240243674] Unrelaxed Cell Energy: -1962.1089530195486 Energy of Unrelaxed Cell With Vacancy: -1962.1089530195486 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:23 -1956.962132* 0.1594 FIRE: 1 13:32:23 -1956.966269* 0.1535 FIRE: 2 13:32:23 -1956.974037* 0.1420 FIRE: 3 13:32:23 -1956.984507* 0.1254 FIRE: 4 13:32:23 -1956.996470* 0.1048 FIRE: 5 13:32:23 -1957.008622* 0.0812 FIRE: 6 13:32:23 -1957.019755* 0.0560 FIRE: 7 13:32:23 -1957.028927* 0.0307 FIRE: 8 13:32:23 -1957.036119* 0.0220 FIRE: 9 13:32:23 -1957.040352* 0.0198 FIRE: 10 13:32:23 -1957.041202* 0.0404 FIRE: 11 13:32:23 -1957.041377* 0.0394 FIRE: 12 13:32:23 -1957.041714* 0.0376 FIRE: 13 13:32:23 -1957.042189* 0.0349 FIRE: 14 13:32:23 -1957.042767* 0.0314 FIRE: 15 13:32:23 -1957.043409* 0.0272 FIRE: 16 13:32:23 -1957.044069* 0.0225 FIRE: 17 13:32:23 -1957.044706* 0.0173 FIRE: 18 13:32:23 -1957.045335* 0.0114 FIRE: 19 13:32:23 -1957.045892* 0.0056 FIRE: 20 13:32:23 -1957.046301* 0.0041 FIRE: 21 13:32:23 -1957.046505* 0.0086 FIRE: 22 13:32:23 -1957.046502* 0.0136 FIRE: 23 13:32:23 -1957.046512* 0.0134 FIRE: 24 13:32:23 -1957.046530* 0.0131 FIRE: 25 13:32:23 -1957.046555* 0.0126 FIRE: 26 13:32:23 -1957.046588* 0.0119 FIRE: 27 13:32:23 -1957.046625* 0.0111 FIRE: 28 13:32:23 -1957.046666* 0.0101 FIRE: 29 13:32:23 -1957.046708* 0.0090 FIRE: 30 13:32:23 -1957.046754* 0.0077 FIRE: 31 13:32:23 -1957.046801* 0.0062 FIRE: 32 13:32:23 -1957.046844* 0.0043 FIRE: 33 13:32:23 -1957.046880* 0.0023 FIRE: 34 13:32:23 -1957.046904* 0.0016 FIRE: 35 13:32:23 -1957.046914* 0.0019 FIRE: 36 13:32:23 -1957.046914* 0.0035 FIRE: 37 13:32:23 -1957.046915* 0.0034 FIRE: 38 13:32:23 -1957.046917* 0.0033 FIRE: 39 13:32:23 -1957.046920* 0.0031 FIRE: 40 13:32:24 -1957.046924* 0.0029 FIRE: 41 13:32:24 -1957.046929* 0.0027 FIRE: 42 13:32:24 -1957.046934* 0.0023 FIRE: 43 13:32:24 -1957.046939* 0.0020 FIRE: 44 13:32:24 -1957.046945* 0.0016 FIRE: 45 13:32:24 -1957.046951* 0.0011 FIRE: 46 13:32:24 -1957.046956* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130423 Iterations: 277 Function evaluations: 534 Current VFE: 1.1304230237674346 Energy of Supercell: -1962.1089530195486 Unrelaxed Cell Volume: 8428.079180463801 Current Relaxed Cell Volume: 8417.521743970456 Current Relaxation Volume: 10.557436493345449 Current Cell: [[2.03420529e+01 0.00000000e+00 0.00000000e+00] [4.31016424e-05 2.03420511e+01 0.00000000e+00] [4.13790823e-05 2.44052205e-05 2.03420504e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:42 -1957.054312* 0.0039 FIRE: 1 13:32:42 -1957.054315* 0.0037 FIRE: 2 13:32:42 -1957.054322* 0.0035 FIRE: 3 13:32:42 -1957.054331* 0.0031 FIRE: 4 13:32:42 -1957.054341* 0.0026 FIRE: 5 13:32:42 -1957.054352* 0.0020 FIRE: 6 13:32:42 -1957.054363* 0.0014 FIRE: 7 13:32:42 -1957.054373* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130362 Iterations: 161 Function evaluations: 358 Current VFE: 1.1303619720256393 Energy of Supercell: -1962.1089530195486 Unrelaxed Cell Volume: 8428.079180463801 Current Relaxed Cell Volume: 8417.472025512832 Current Relaxation Volume: 10.607154950968834 Current Cell: [[2.03420112e+01 0.00000000e+00 0.00000000e+00] [4.27808891e-05 2.03420118e+01 0.00000000e+00] [4.17442706e-05 2.49741589e-05 2.03420112e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:51 -1957.054373* 0.0010 FIRE: 1 13:32:51 -1957.054374* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130361 Iterations: 241 Function evaluations: 466 Current VFE: 1.1303611357748196 Energy of Supercell: -1962.1089530195486 Unrelaxed Cell Volume: 8428.079180463801 Current Relaxed Cell Volume: 8417.47184634238 Current Relaxation Volume: 10.607334121421445 Current Cell: [[ 2.03420109e+01 0.00000000e+00 0.00000000e+00] [ 1.53410600e-06 2.03420107e+01 0.00000000e+00] [ 9.79610388e-08 -6.17098916e-07 2.03420123e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:05 -1957.054374* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130361 Iterations: 134 Function evaluations: 314 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:12 -1957.054374* 0.0010 FIRE: 1 13:33:12 -1957.054375* 0.0009 FIRE: 2 13:33:12 -1957.054376* 0.0009 FIRE: 3 13:33:12 -1957.054378* 0.0008 FIRE: 4 13:33:12 -1957.054381* 0.0008 FIRE: 5 13:33:12 -1957.054384* 0.0007 FIRE: 6 13:33:12 -1957.054387* 0.0007 FIRE: 7 13:33:12 -1957.054390* 0.0006 FIRE: 8 13:33:12 -1957.054393* 0.0005 FIRE: 9 13:33:12 -1957.054396* 0.0004 FIRE: 10 13:33:12 -1957.054399* 0.0002 FIRE: 11 13:33:13 -1957.054400* 0.0001 FIRE: 12 13:33:13 -1957.054400* 0.0003 FIRE: 13 13:33:13 -1957.054400* 0.0003 FIRE: 14 13:33:13 -1957.054400* 0.0003 FIRE: 15 13:33:13 -1957.054400* 0.0002 FIRE: 16 13:33:13 -1957.054400* 0.0002 FIRE: 17 13:33:13 -1957.054400* 0.0002 FIRE: 18 13:33:13 -1957.054400* 0.0002 FIRE: 19 13:33:13 -1957.054400* 0.0001 FIRE: 20 13:33:13 -1957.054400* 0.0001 Optimization terminated successfully. Current function value: 1.130335 Iterations: 198 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.130334978648989 Vacancy Formation Energy (unrelaxed): 1.2226029746202585 Unrelaxed Cell Volume: 8428.079180463801 Relaxed Cell Volume: 8417.47184634238 Relaxation Volume: 10.607334121421445 Relaxed Cell Vector: [20.341976367931295, 1.5587599503142753e-06, 20.341977093996306, 9.983857800170582e-08, -6.090016625323184e-07, 20.341979122280744] Unrelaxed Cell Vector: [20.35055240243674, 0.0, 20.35055240243674, 0.0, 0.0, 20.35055240243674] Relaxed Cell: [[ 2.03419764e+01 0.00000000e+00 0.00000000e+00] [ 1.55875995e-06 2.03419771e+01 0.00000000e+00] [ 9.98385780e-08 -6.09001663e-07 2.03419791e+01]] Unrelaxed Cell: [[20.3505524 0. 0. ] [ 0. 20.3505524 0. ] [ 0. 0. 20.3505524]] Supercell Size: 6 Unrelaxed Cell: [[24.42066288 0. 0. ] [ 0. 24.42066288 0. ] [ 0. 0. 24.42066288]] Unrelaxed Cell Vector: [24.42066288292409, 0.0, 24.42066288292409, 0.0, 0.0, 24.42066288292409] Unrelaxed Cell Energy: -3390.524270816174 Energy of Unrelaxed Cell With Vacancy: -3390.524270816174 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:22 -3385.377450* 0.1594 FIRE: 1 13:33:22 -3385.381587* 0.1535 FIRE: 2 13:33:22 -3385.389355* 0.1420 FIRE: 3 13:33:22 -3385.399827* 0.1254 FIRE: 4 13:33:22 -3385.411795* 0.1048 FIRE: 5 13:33:22 -3385.423958* 0.0813 FIRE: 6 13:33:22 -3385.435114* 0.0560 FIRE: 7 13:33:22 -3385.444327* 0.0307 FIRE: 8 13:33:22 -3385.451604* 0.0222 FIRE: 9 13:33:22 -3385.456003* 0.0197 FIRE: 10 13:33:22 -3385.457155* 0.0404 FIRE: 11 13:33:22 -3385.457342* 0.0394 FIRE: 12 13:33:22 -3385.457702* 0.0375 FIRE: 13 13:33:23 -3385.458212* 0.0348 FIRE: 14 13:33:23 -3385.458836* 0.0313 FIRE: 15 13:33:23 -3385.459533* 0.0271 FIRE: 16 13:33:23 -3385.460259* 0.0223 FIRE: 17 13:33:23 -3385.460970* 0.0172 FIRE: 18 13:33:23 -3385.461693* 0.0112 FIRE: 19 13:33:23 -3385.462367* 0.0061 FIRE: 20 13:33:23 -3385.462923* 0.0047 FIRE: 21 13:33:23 -3385.463310* 0.0088 FIRE: 22 13:33:23 -3385.463523* 0.0140 FIRE: 23 13:33:23 -3385.463618* 0.0173 FIRE: 24 13:33:23 -3385.463638* 0.0171 FIRE: 25 13:33:23 -3385.463676* 0.0166 FIRE: 26 13:33:23 -3385.463732* 0.0158 FIRE: 27 13:33:23 -3385.463801* 0.0148 FIRE: 28 13:33:23 -3385.463881* 0.0137 FIRE: 29 13:33:23 -3385.463966* 0.0123 FIRE: 30 13:33:23 -3385.464054* 0.0107 FIRE: 31 13:33:23 -3385.464148* 0.0089 FIRE: 32 13:33:23 -3385.464243* 0.0067 FIRE: 33 13:33:23 -3385.464330* 0.0041 FIRE: 34 13:33:23 -3385.464400* 0.0020 FIRE: 35 13:33:23 -3385.464447* 0.0021 FIRE: 36 13:33:23 -3385.464472* 0.0037 FIRE: 37 13:33:23 -3385.464485* 0.0054 FIRE: 38 13:33:23 -3385.464488* 0.0053 FIRE: 39 13:33:23 -3385.464494* 0.0051 FIRE: 40 13:33:23 -3385.464502* 0.0049 FIRE: 41 13:33:23 -3385.464513* 0.0045 FIRE: 42 13:33:23 -3385.464525* 0.0040 FIRE: 43 13:33:23 -3385.464538* 0.0035 FIRE: 44 13:33:23 -3385.464551* 0.0029 FIRE: 45 13:33:23 -3385.464565* 0.0023 FIRE: 46 13:33:23 -3385.464579* 0.0014 FIRE: 47 13:33:23 -3385.464592* 0.0011 FIRE: 48 13:33:23 -3385.464603* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.131166 Iterations: 279 Function evaluations: 543 Current VFE: 1.1311658482518396 Energy of Supercell: -3390.524270816174 Unrelaxed Cell Volume: 14563.720823841459 Current Relaxed Cell Volume: 14553.15490634652 Current Relaxation Volume: 10.565917494937821 Current Cell: [[2.44147553e+01 0.00000000e+00 0.00000000e+00] [3.83980296e-06 2.44147545e+01 0.00000000e+00] [7.31006921e-05 8.51371846e-06 2.44147574e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:44 -3385.468887* 0.0030 FIRE: 1 13:33:44 -3385.468889* 0.0028 FIRE: 2 13:33:44 -3385.468894* 0.0026 FIRE: 3 13:33:44 -3385.468900* 0.0023 FIRE: 4 13:33:44 -3385.468907* 0.0019 FIRE: 5 13:33:44 -3385.468915* 0.0014 FIRE: 6 13:33:44 -3385.468924* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.131129 Iterations: 226 Function evaluations: 448 Current VFE: 1.131129061232059 Energy of Supercell: -3390.524270816174 Unrelaxed Cell Volume: 14563.720823841459 Current Relaxed Cell Volume: 14553.127275228848 Current Relaxation Volume: 10.593548612610903 Current Cell: [[2.44147397e+01 0.00000000e+00 0.00000000e+00] [4.10346231e-06 2.44147419e+01 0.00000000e+00] [1.45689558e-06 1.78189643e-05 2.44147392e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:00 -3385.468924* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.131129 Iterations: 140 Function evaluations: 311 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:11 -3385.468924* 0.0010 FIRE: 1 13:34:11 -3385.468925* 0.0009 FIRE: 2 13:34:11 -3385.468927* 0.0009 FIRE: 3 13:34:11 -3385.468930* 0.0009 FIRE: 4 13:34:11 -3385.468933* 0.0008 FIRE: 5 13:34:11 -3385.468938* 0.0007 FIRE: 6 13:34:11 -3385.468942* 0.0007 FIRE: 7 13:34:11 -3385.468947* 0.0006 FIRE: 8 13:34:11 -3385.468952* 0.0006 FIRE: 9 13:34:11 -3385.468958* 0.0005 FIRE: 10 13:34:11 -3385.468963* 0.0004 FIRE: 11 13:34:11 -3385.468967* 0.0002 FIRE: 12 13:34:11 -3385.468970* 0.0002 FIRE: 13 13:34:11 -3385.468971* 0.0002 FIRE: 14 13:34:11 -3385.468971* 0.0002 FIRE: 15 13:34:11 -3385.468971* 0.0002 FIRE: 16 13:34:11 -3385.468971* 0.0002 FIRE: 17 13:34:11 -3385.468971* 0.0002 FIRE: 18 13:34:11 -3385.468971* 0.0001 FIRE: 19 13:34:11 -3385.468971* 0.0001 FIRE: 20 13:34:12 -3385.468971* 0.0001 Optimization terminated successfully. Current function value: 1.131082 Iterations: 200 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.131081796600938 Vacancy Formation Energy (unrelaxed): 1.222602974621168 Unrelaxed Cell Volume: 14563.720823841459 Relaxed Cell Volume: 14553.127275228848 Relaxation Volume: 10.593548612610903 Relaxed Cell Vector: [24.414708460750774, 4.15165441011117e-06, 24.414715327182325, 1.4944978913972698e-06, 1.742818545553731e-05, 24.414713343393657] Unrelaxed Cell Vector: [24.42066288292409, 0.0, 24.42066288292409, 0.0, 0.0, 24.42066288292409] Relaxed Cell: [[2.44147085e+01 0.00000000e+00 0.00000000e+00] [4.15165441e-06 2.44147153e+01 0.00000000e+00] [1.49449789e-06 1.74281855e-05 2.44147133e+01]] Unrelaxed Cell: [[24.42066288 0. 0. ] [ 0. 24.42066288 0. ] [ 0. 0. 24.42066288]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2226029746219638, 1.2226029746202585, 1.222602974621168] Formation Energy By Size: [1.128339285477523, 1.130334978648989, 1.131081796600938] Relaxation Volume By Size: [10.675456236051104, 10.607334121421445, 10.593548612610903] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.22260297 1.22260297] Fitting Results: (array([1.22260297e+00, 2.23622343e-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: [1.12833929 1.13033498] Fitting Results: (array([ 1.13242882, -0.26173025]), 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: [10.67545624 10.60733412] Fitting Results: (array([10.53586174, 8.93404782]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.22260297 1.22260297] Fitting Results: (array([ 1.22260297e+00, -2.69914422e-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: [1.13033498 1.1310818 ] Fitting Results: (array([ 1.13210765, -0.22158335]), 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: [10.60733412 10.59354861] Fitting Results: (array([10.57461247, 4.09020591]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.22260297 1.22260297 1.22260297] Fitting Results: (array([1.22260297e+00, 9.81648055e-11]), array([8.44835611e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.12833929 1.13033498 1.1310818 ] Fitting Results: (array([ 1.13228756, -0.25152098]), array([5.59082946e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [10.67545624 10.60733412 10.59354861] Fitting Results: (array([10.55290474, 7.70226882]), array([8.13864406e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.22260297 1.22260297 1.22260297] Fitting Results: (array([ 1.22260297e+00, -2.41025247e-09, 8.70834359e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.12833929 1.13033498 1.1310818 ] Fitting Results: (array([ 1.13184815, -0.04746383, -0.70841471]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [10.67545624 10.60733412 10.59354861] Fitting Results: (array([ 10.60592102, -16.91782516, 85.47231716]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.22260297 1.22260297 1.22260297] Fitting Results: (array([ 1.22260297e+00, -1.22579140e-09, 1.68332820e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.12833929 1.13033498 1.1310818 ] Fitting Results: (array([ 1.13192373, -0.14381851, -1.36937002]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [10.67545624 10.60733412 10.59354861] Fitting Results: (array([ 10.596803 , -5.29234997, 165.21851791]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.22260297 1.22260297 1.22260297] Fitting Results: (array([ 1.22260297e+00, -8.36716579e-10, 4.48838576e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.12833929 1.13033498 1.1310818 ] Fitting Results: (array([ 1.13197241, -0.17546935, -3.65125523]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [10.67545624 10.60733412 10.59354861] Fitting Results: (array([ 10.59092857, -1.47358387, 440.53467471]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.2226029746184686, 1.2226029746224176], [1.2226029746202054], [1.222602974625608], [1.2226029746246787], [1.2226029746240796]] Formation Energy Fits By Size: [[1.1324288206649529, 1.1321076454360333], [1.1322875642615304], [1.1318481528669724], [1.131923725164128], [1.1319724137606983]] Relaxation Volume Fits By Size: [[10.535861738859172, 10.574612474134884], [10.552904739072579], [10.605921015218566], [10.596802995466227], [10.590928573198333]] [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" 1.2226029746224176 "source-unit" "eV" "source-std-uncert-value" 4.7264631120924713e-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" [ "fcc" ] } "host-a" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-c" { "source-value" 4.070110480487348 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9242179060393116 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070110480487348 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } { "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" 1.1321076454360333 "source-unit" "eV" "source-std-uncert-value" 0.0002637618978412416 } "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" [ "fcc" ] } "host-a" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-c" { "source-value" 4.070110480487348 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9242179060393116 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070110480487348 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.574612474134884 "source-unit" "angstrom^3" "source-std-uncert-value" 0.05894690810057594 } "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" [ "fcc" ] } "host-a" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-c" { "source-value" 4.070110480487348 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } } ]