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: Al fcc Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 [4.049994595348835] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19997838 0. 0. ] [ 0. 16.19997838 0. ] [ 0. 0. 16.19997838]] Unrelaxed Cell Vector: [16.19997838139534, 0.0, 16.19997838139534, 0.0, 0.0, 16.19997838139534] Unrelaxed Cell Energy: -860.1599720947294 Energy of Unrelaxed Cell With Vacancy: -860.1599720947294 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:29 -856.030804* 0.2420 FIRE: 1 16:50:29 -856.038328* 0.2299 FIRE: 2 16:50:30 -856.051869* 0.2064 FIRE: 3 16:50:30 -856.068749* 0.1727 FIRE: 4 16:50:31 -856.085736* 0.1306 FIRE: 5 16:50:31 -856.099799* 0.0824 FIRE: 6 16:50:31 -856.108902* 0.0504 FIRE: 7 16:50:32 -856.112765* 0.0465 FIRE: 8 16:50:32 -856.112787* 0.0556 FIRE: 9 16:50:32 -856.113081* 0.0543 FIRE: 10 16:50:32 -856.113645* 0.0518 FIRE: 11 16:50:33 -856.114437* 0.0481 FIRE: 12 16:50:33 -856.115396* 0.0433 FIRE: 13 16:50:33 -856.116449* 0.0376 FIRE: 14 16:50:33 -856.117519* 0.0309 FIRE: 15 16:50:34 -856.118530* 0.0236 FIRE: 16 16:50:34 -856.119496* 0.0162 FIRE: 17 16:50:34 -856.120301* 0.0111 FIRE: 18 16:50:34 -856.120823* 0.0080 FIRE: 19 16:50:34 -856.121008* 0.0162 FIRE: 20 16:50:35 -856.121020* 0.0160 FIRE: 21 16:50:35 -856.121045* 0.0157 FIRE: 22 16:50:35 -856.121080* 0.0153 FIRE: 23 16:50:36 -856.121126* 0.0147 FIRE: 24 16:50:36 -856.121180* 0.0140 FIRE: 25 16:50:36 -856.121241* 0.0132 FIRE: 26 16:50:36 -856.121308* 0.0123 FIRE: 27 16:50:37 -856.121385* 0.0111 FIRE: 28 16:50:37 -856.121472* 0.0097 FIRE: 29 16:50:37 -856.121567* 0.0081 FIRE: 30 16:50:37 -856.121667* 0.0063 FIRE: 31 16:50:37 -856.121768* 0.0044 FIRE: 32 16:50:38 -856.121867* 0.0049 FIRE: 33 16:50:38 -856.121962* 0.0052 FIRE: 34 16:50:38 -856.122054* 0.0054 FIRE: 35 16:50:38 -856.122146* 0.0053 FIRE: 36 16:50:39 -856.122235* 0.0044 FIRE: 37 16:50:39 -856.122310* 0.0032 FIRE: 38 16:50:39 -856.122347* 0.0018 FIRE: 39 16:50:39 -856.122318* 0.0024 FIRE: 40 16:50:40 -856.122319* 0.0023 FIRE: 41 16:50:40 -856.122321* 0.0022 FIRE: 42 16:50:40 -856.122325* 0.0021 FIRE: 43 16:50:40 -856.122328* 0.0019 FIRE: 44 16:50:41 -856.122332* 0.0017 FIRE: 45 16:50:41 -856.122336* 0.0014 FIRE: 46 16:50:41 -856.122339* 0.0011 FIRE: 47 16:50:42 -856.122343* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673750 Iterations: 516 Function evaluations: 896 Current VFE: 0.6737501623684921 Energy of Supercell: -860.1599720947294 Unrelaxed Cell Volume: 4251.510979262889 Current Relaxed Cell Volume: 4243.299436566055 Current Relaxation Volume: 8.21154269683393 Current Cell: [[ 1.61895423e+01 0.00000000e+00 0.00000000e+00] [ 9.80503246e-07 1.61895424e+01 0.00000000e+00] [ 1.63140460e-05 -2.26477121e-05 1.61895410e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:30 -856.126222* 0.0012 FIRE: 1 16:54:30 -856.126223* 0.0012 FIRE: 2 16:54:30 -856.126224* 0.0011 FIRE: 3 16:54:30 -856.126226* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673746 Iterations: 219 Function evaluations: 434 Current VFE: 0.6737463792580911 Energy of Supercell: -860.1599720947294 Unrelaxed Cell Volume: 4251.510979262889 Current Relaxed Cell Volume: 4243.297146453632 Current Relaxation Volume: 8.213832809256928 Current Cell: [[ 1.61895388e+01 0.00000000e+00 0.00000000e+00] [ 2.69102697e-06 1.61895390e+01 0.00000000e+00] [ 7.40402948e-07 -1.17434589e-07 1.61895391e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:37 -856.126226* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673746 Iterations: 121 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:07 -856.126226* 0.0009 FIRE: 1 16:56:07 -856.126226* 0.0009 FIRE: 2 16:56:07 -856.126227* 0.0008 FIRE: 3 16:56:07 -856.126228* 0.0007 FIRE: 4 16:56:07 -856.126229* 0.0006 FIRE: 5 16:56:07 -856.126231* 0.0005 FIRE: 6 16:56:07 -856.126232* 0.0004 FIRE: 7 16:56:08 -856.126233* 0.0003 FIRE: 8 16:56:08 -856.126233* 0.0005 FIRE: 9 16:56:08 -856.126234* 0.0005 FIRE: 10 16:56:08 -856.126234* 0.0005 FIRE: 11 16:56:08 -856.126235* 0.0003 FIRE: 12 16:56:08 -856.126235* 0.0003 FIRE: 13 16:56:08 -856.126235* 0.0003 FIRE: 14 16:56:08 -856.126235* 0.0003 FIRE: 15 16:56:08 -856.126235* 0.0002 FIRE: 16 16:56:08 -856.126235* 0.0002 FIRE: 17 16:56:09 -856.126235* 0.0002 FIRE: 18 16:56:09 -856.126235* 0.0001 FIRE: 19 16:56:09 -856.126235* 0.0001 FIRE: 20 16:56:09 -856.126235* 0.0000 Optimization terminated successfully. Current function value: 0.673737 Iterations: 181 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.673737309280682 Vacancy Formation Energy (unrelaxed): 0.769168048799088 Unrelaxed Cell Volume: 4251.510979262889 Relaxed Cell Volume: 4243.297146453632 Relaxation Volume: 8.213832809256928 Relaxed Cell Vector: [16.189536790010482, 2.752330102401444e-06, 16.189536923798332, 7.615578016292137e-07, -1.20013076458183e-07, 16.18953641404537] Unrelaxed Cell Vector: [16.19997838139534, 0.0, 16.19997838139534, 0.0, 0.0, 16.19997838139534] Relaxed Cell: [[ 1.61895368e+01 0.00000000e+00 0.00000000e+00] [ 2.75233010e-06 1.61895369e+01 0.00000000e+00] [ 7.61557802e-07 -1.20013076e-07 1.61895364e+01]] Unrelaxed Cell: [[16.19997838 0. 0. ] [ 0. 16.19997838 0. ] [ 0. 0. 16.19997838]] Supercell Size: 5 Unrelaxed Cell: [[20.24997298 0. 0. ] [ 0. 20.24997298 0. ] [ 0. 0. 20.24997298]] Unrelaxed Cell Vector: [20.249972976744175, 0.0, 20.249972976744175, 0.0, 0.0, 20.249972976744175] Unrelaxed Cell Energy: -1679.9999454976867 Energy of Unrelaxed Cell With Vacancy: -1679.9999454976867 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:17 -1675.870778* 0.2420 FIRE: 1 16:57:17 -1675.878302* 0.2299 FIRE: 2 16:57:18 -1675.891843* 0.2064 FIRE: 3 16:57:18 -1675.908724* 0.1727 FIRE: 4 16:57:18 -1675.925715* 0.1306 FIRE: 5 16:57:18 -1675.939786* 0.0824 FIRE: 6 16:57:18 -1675.948906* 0.0505 FIRE: 7 16:57:18 -1675.952803* 0.0466 FIRE: 8 16:57:19 -1675.952889* 0.0555 FIRE: 9 16:57:19 -1675.953186* 0.0543 FIRE: 10 16:57:19 -1675.953758* 0.0518 FIRE: 11 16:57:19 -1675.954560* 0.0481 FIRE: 12 16:57:19 -1675.955533* 0.0433 FIRE: 13 16:57:19 -1675.956604* 0.0375 FIRE: 14 16:57:20 -1675.957696* 0.0308 FIRE: 15 16:57:20 -1675.958732* 0.0235 FIRE: 16 16:57:20 -1675.959733* 0.0164 FIRE: 17 16:57:20 -1675.960583* 0.0114 FIRE: 18 16:57:20 -1675.961167* 0.0085 FIRE: 19 16:57:20 -1675.961435* 0.0162 FIRE: 20 16:57:21 -1675.961463* 0.0248 FIRE: 21 16:57:21 -1675.961490* 0.0245 FIRE: 22 16:57:21 -1675.961542* 0.0239 FIRE: 23 16:57:21 -1675.961617* 0.0231 FIRE: 24 16:57:21 -1675.961712* 0.0219 FIRE: 25 16:57:21 -1675.961822* 0.0205 FIRE: 26 16:57:22 -1675.961943* 0.0189 FIRE: 27 16:57:22 -1675.962069* 0.0170 FIRE: 28 16:57:22 -1675.962208* 0.0148 FIRE: 29 16:57:22 -1675.962354* 0.0121 FIRE: 30 16:57:22 -1675.962499* 0.0090 FIRE: 31 16:57:23 -1675.962631* 0.0055 FIRE: 32 16:57:23 -1675.962744* 0.0049 FIRE: 33 16:57:23 -1675.962837* 0.0060 FIRE: 34 16:57:23 -1675.962920* 0.0070 FIRE: 35 16:57:23 -1675.963011* 0.0074 FIRE: 36 16:57:23 -1675.963128* 0.0082 FIRE: 37 16:57:24 -1675.963269* 0.0078 FIRE: 38 16:57:24 -1675.963408* 0.0058 FIRE: 39 16:57:24 -1675.963492* 0.0022 FIRE: 40 16:57:24 -1675.963480* 0.0035 FIRE: 41 16:57:24 -1675.963484* 0.0034 FIRE: 42 16:57:24 -1675.963490* 0.0031 FIRE: 43 16:57:25 -1675.963499* 0.0028 FIRE: 44 16:57:25 -1675.963509* 0.0023 FIRE: 45 16:57:25 -1675.963517* 0.0018 FIRE: 46 16:57:25 -1675.963525* 0.0013 FIRE: 47 16:57:25 -1675.963529* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674430 Iterations: 290 Function evaluations: 568 Current VFE: 0.6744295347839397 Energy of Supercell: -1679.9999454976867 Unrelaxed Cell Volume: 8303.732381372836 Current Relaxed Cell Volume: 8295.529152134426 Current Relaxation Volume: 8.203229238410131 Current Cell: [[2.02433020e+01 0.00000000e+00 0.00000000e+00] [1.89055511e-05 2.02433026e+01 0.00000000e+00] [3.82503189e-05 4.61606566e-05 2.02433029e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:45 -1675.965516* 0.0010 FIRE: 1 16:58:45 -1675.965517* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674429 Iterations: 236 Function evaluations: 470 Current VFE: 0.6744289547093558 Energy of Supercell: -1679.9999454976867 Unrelaxed Cell Volume: 8303.732381372836 Current Relaxed Cell Volume: 8295.529345583001 Current Relaxation Volume: 8.203035789834757 Current Cell: [[ 2.02433004e+01 0.00000000e+00 0.00000000e+00] [ 1.56785980e-05 2.02433035e+01 0.00000000e+00] [-2.08950740e-06 1.42895045e-06 2.02433040e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:20 -1675.965517* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674429 Iterations: 173 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:49 -1675.965517* 0.0010 FIRE: 1 16:59:49 -1675.965517* 0.0009 FIRE: 2 16:59:49 -1675.965518* 0.0009 FIRE: 3 16:59:50 -1675.965520* 0.0008 FIRE: 4 16:59:50 -1675.965521* 0.0007 FIRE: 5 16:59:50 -1675.965523* 0.0005 FIRE: 6 16:59:50 -1675.965524* 0.0004 FIRE: 7 16:59:50 -1675.965526* 0.0004 FIRE: 8 16:59:50 -1675.965527* 0.0004 FIRE: 9 16:59:50 -1675.965528* 0.0004 FIRE: 10 16:59:50 -1675.965528* 0.0003 FIRE: 11 16:59:50 -1675.965528* 0.0003 FIRE: 12 16:59:50 -1675.965528* 0.0002 FIRE: 13 16:59:50 -1675.965528* 0.0002 FIRE: 14 16:59:50 -1675.965528* 0.0002 FIRE: 15 16:59:50 -1675.965528* 0.0002 FIRE: 16 16:59:51 -1675.965528* 0.0001 FIRE: 17 16:59:51 -1675.965528* 0.0001 FIRE: 18 16:59:51 -1675.965528* 0.0001 FIRE: 19 16:59:51 -1675.965528* 0.0000 FIRE: 20 16:59:51 -1675.965528* 0.0000 Optimization terminated successfully. Current function value: 0.674417 Iterations: 214 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6744172449834878 Vacancy Formation Energy (unrelaxed): 0.7691680487992016 Unrelaxed Cell Volume: 8303.732381372836 Relaxed Cell Volume: 8295.529345583001 Relaxation Volume: 8.203035789834757 Relaxed Cell Vector: [20.24330318260007, 1.2945141203834156e-06, 20.243302797273664, -2.6238221313083726e-06, 1.5707302636557664e-06, 20.24330307830419] Unrelaxed Cell Vector: [20.249972976744175, 0.0, 20.249972976744175, 0.0, 0.0, 20.249972976744175] Relaxed Cell: [[ 2.02433032e+01 0.00000000e+00 0.00000000e+00] [ 1.29451412e-06 2.02433028e+01 0.00000000e+00] [-2.62382213e-06 1.57073026e-06 2.02433031e+01]] Unrelaxed Cell: [[20.24997298 0. 0. ] [ 0. 20.24997298 0. ] [ 0. 0. 20.24997298]] Supercell Size: 6 Unrelaxed Cell: [[24.29996757 0. 0. ] [ 0. 24.29996757 0. ] [ 0. 0. 24.29996757]] Unrelaxed Cell Vector: [24.29996757209301, 0.0, 24.29996757209301, 0.0, 0.0, 24.29996757209301] Unrelaxed Cell Energy: -2903.0399058217727 Energy of Unrelaxed Cell With Vacancy: -2903.0399058217727 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:00:31 -2898.910738* 0.2420 FIRE: 1 17:00:31 -2898.918262* 0.2299 FIRE: 2 17:00:31 -2898.931803* 0.2064 FIRE: 3 17:00:31 -2898.948684* 0.1727 FIRE: 4 17:00:31 -2898.965675* 0.1306 FIRE: 5 17:00:31 -2898.979747* 0.0824 FIRE: 6 17:00:32 -2898.988868* 0.0505 FIRE: 7 17:00:32 -2898.992766* 0.0466 FIRE: 8 17:00:32 -2898.992857* 0.0555 FIRE: 9 17:00:32 -2898.993154* 0.0543 FIRE: 10 17:00:32 -2898.993726* 0.0518 FIRE: 11 17:00:32 -2898.994530* 0.0481 FIRE: 12 17:00:32 -2898.995504* 0.0433 FIRE: 13 17:00:32 -2898.996577* 0.0375 FIRE: 14 17:00:32 -2898.997672* 0.0308 FIRE: 15 17:00:32 -2898.998712* 0.0235 FIRE: 16 17:00:32 -2898.999717* 0.0164 FIRE: 17 17:00:32 -2899.000575* 0.0114 FIRE: 18 17:00:33 -2899.001171* 0.0085 FIRE: 19 17:00:33 -2899.001455* 0.0162 FIRE: 20 17:00:33 -2899.001507* 0.0248 FIRE: 21 17:00:33 -2899.001534* 0.0245 FIRE: 22 17:00:33 -2899.001588* 0.0239 FIRE: 23 17:00:33 -2899.001665* 0.0231 FIRE: 24 17:00:33 -2899.001763* 0.0219 FIRE: 25 17:00:33 -2899.001877* 0.0205 FIRE: 26 17:00:33 -2899.002002* 0.0189 FIRE: 27 17:00:33 -2899.002132* 0.0171 FIRE: 28 17:00:33 -2899.002278* 0.0148 FIRE: 29 17:00:33 -2899.002432* 0.0122 FIRE: 30 17:00:34 -2899.002588* 0.0091 FIRE: 31 17:00:34 -2899.002734* 0.0056 FIRE: 32 17:00:34 -2899.002864* 0.0049 FIRE: 33 17:00:34 -2899.002978* 0.0061 FIRE: 34 17:00:34 -2899.003087* 0.0071 FIRE: 35 17:00:34 -2899.003209* 0.0075 FIRE: 36 17:00:34 -2899.003362* 0.0080 FIRE: 37 17:00:34 -2899.003545* 0.0076 FIRE: 38 17:00:34 -2899.003730* 0.0055 FIRE: 39 17:00:34 -2899.003863* 0.0019 FIRE: 40 17:00:34 -2899.003900* 0.0034 FIRE: 41 17:00:34 -2899.003904* 0.0032 FIRE: 42 17:00:34 -2899.003912* 0.0030 FIRE: 43 17:00:35 -2899.003922* 0.0026 FIRE: 44 17:00:35 -2899.003934* 0.0021 FIRE: 45 17:00:35 -2899.003946* 0.0016 FIRE: 46 17:00:35 -2899.003956* 0.0011 FIRE: 47 17:00:35 -2899.003965* 0.0006 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674793 Iterations: 250 Function evaluations: 490 Current VFE: 0.6747926009056755 Energy of Supercell: -2903.0399058217727 Unrelaxed Cell Volume: 14348.849555012273 Current Relaxed Cell Volume: 14340.653084876009 Current Relaxation Volume: 8.196470136264907 Current Cell: [[ 2.42953432e+01 0.00000000e+00 0.00000000e+00] [ 8.04414070e-05 2.42953362e+01 0.00000000e+00] [-1.46769538e-05 6.49678001e-05 2.42953398e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:01:14 -2899.005113* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674793 Iterations: 224 Function evaluations: 448 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:01:51 -2899.005113* 0.0007 FIRE: 1 17:01:51 -2899.005115* 0.0007 FIRE: 2 17:01:51 -2899.005117* 0.0006 FIRE: 3 17:01:51 -2899.005121* 0.0006 FIRE: 4 17:01:51 -2899.005125* 0.0005 FIRE: 5 17:01:51 -2899.005130* 0.0005 FIRE: 6 17:01:51 -2899.005136* 0.0005 FIRE: 7 17:01:51 -2899.005142* 0.0004 FIRE: 8 17:01:51 -2899.005148* 0.0004 FIRE: 9 17:01:51 -2899.005154* 0.0004 FIRE: 10 17:01:51 -2899.005161* 0.0003 FIRE: 11 17:01:51 -2899.005166* 0.0003 FIRE: 12 17:01:52 -2899.005170* 0.0003 FIRE: 13 17:01:52 -2899.005172* 0.0003 FIRE: 14 17:01:52 -2899.005172* 0.0004 FIRE: 15 17:01:52 -2899.005172* 0.0003 FIRE: 16 17:01:52 -2899.005173* 0.0003 FIRE: 17 17:01:52 -2899.005173* 0.0003 FIRE: 18 17:01:52 -2899.005173* 0.0002 FIRE: 19 17:01:52 -2899.005173* 0.0002 FIRE: 20 17:01:52 -2899.005174* 0.0002 Optimization terminated successfully. Current function value: 0.674732 Iterations: 262 Function evaluations: 554 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6747321257089425 Vacancy Formation Energy (unrelaxed): 0.7691680488023849 Unrelaxed Cell Volume: 14348.849555012273 Relaxed Cell Volume: 14340.653084876009 Relaxation Volume: 8.196470136264907 Relaxed Cell Vector: [24.295339921762704, 2.6839358483973112e-06, 24.295338520601298, -2.5652352988790457e-05, 2.0105600847661255e-06, 24.295340976513202] Unrelaxed Cell Vector: [24.29996757209301, 0.0, 24.29996757209301, 0.0, 0.0, 24.29996757209301] Relaxed Cell: [[ 2.42953399e+01 0.00000000e+00 0.00000000e+00] [ 2.68393585e-06 2.42953385e+01 0.00000000e+00] [-2.56523530e-05 2.01056008e-06 2.42953410e+01]] Unrelaxed Cell: [[24.29996757 0. 0. ] [ 0. 24.29996757 0. ] [ 0. 0. 24.29996757]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.769168048799088, 0.7691680487992016, 0.7691680488023849] Formation Energy By Size: [0.673737309280682, 0.6744172449834878, 0.6747321257089425] Relaxation Volume By Size: [8.213832809256928, 8.203035789834757, 8.196470136264907] [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: [0.76916805 0.76916805] Fitting Results: (array([ 7.69168049e-01, -1.49287503e-11]), 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: [0.67373731 0.67441724] Fitting Results: (array([ 0.67513062, -0.0891719 ]), 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: [8.21383281 8.20303579] Fitting Results: (array([8.19170777, 1.41600255]), 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: [0.76916805 0.76916805] Fitting Results: (array([ 7.69168049e-01, -9.44514136e-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: [0.67441724 0.67473213] Fitting Results: (array([ 0.67516465, -0.09342615]), 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: [8.20303579 8.19647014] Fitting Results: (array([8.18745138, 1.94805106]), 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: [0.76916805 0.76916805 0.76916805] Fitting Results: (array([ 7.69168049e-01, -2.51275655e-10]), array([2.99749225e-24]), 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: [0.67373731 0.67441724 0.67473213] Fitting Results: (array([ 0.67514559, -0.09025374]), array([6.27796569e-11]), 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: [8.21383281 8.20303579 8.19647014] Fitting Results: (array([8.18983576, 1.55130139]), array([9.81916596e-07]), 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: [0.76916805 0.76916805 0.76916805] Fitting Results: (array([ 7.69168049e-01, -4.97617665e-09, 1.64031964e-08]), 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: [0.67373731 0.67441724 0.67473213] Fitting Results: (array([ 0.67519215, -0.1118771 , 0.0750687 ]), 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: [8.21383281 8.20303579 8.19647014] Fitting Results: (array([ 8.18401245, 4.25557717, -9.38829549]), 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: [0.76916805 0.76916805 0.76916805] Fitting Results: (array([ 7.69168049e-01, -2.74510396e-09, 3.17074801e-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: [0.67373731 0.67441724 0.67473213] Fitting Results: (array([ 0.67518414, -0.10166667, 0.14510827]), 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: [8.21383281 8.20303579 8.19647014] Fitting Results: (array([ 8.18501397, 2.97863277, -18.14763327]), 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: [0.76916805 0.76916805 0.76916805] Fitting Results: (array([ 7.69168049e-01, -2.01223545e-09, 8.45440609e-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: [0.67373731 0.67441724 0.67473213] Fitting Results: (array([ 0.67517898, -0.09831272, 0.38691319]), 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: [8.21383281 8.20303579 8.19647014] Fitting Results: (array([ 8.18565922, 2.55917878, -48.38841204]), 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: [[0.7691680487993205, 0.7691680488067576], [0.7691680488025914], [0.7691680488127666], [0.7691680488110167], [0.7691680488098888]] Formation Energy Fits By Size: [[0.6751306201470869, 0.6751646541779739], [0.6751455886887556], [0.6751921518718029], [0.6751841436891536], [0.6751789842962416]] Relaxation Volume Fits By Size: [[8.191707769457393, 8.187451381361269], [8.189835763088626], [8.184012445283598], [8.185013970298753], [8.185659217952365]] [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" 0.7691680488067576 "source-unit" "eV" "source-std-uncert-value" 6.047519673302334e-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" 4.049994595348835 "source-unit" "angstrom" } "host-b" { "source-value" 4.049994595348835 "source-unit" "angstrom" } "host-c" { "source-value" 4.049994595348835 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.35999989099577 "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" 4.049994595348835 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049994595348835 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049994595348835 "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" [ "Al" ] } } { "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" 0.6751646541779739 "source-unit" "eV" "source-std-uncert-value" 6.643321899331172e-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" 4.049994595348835 "source-unit" "angstrom" } "host-b" { "source-value" 4.049994595348835 "source-unit" "angstrom" } "host-c" { "source-value" 4.049994595348835 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.35999989099577 "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" 4.049994595348835 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049994595348835 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049994595348835 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.187451381361269 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003440534839891982 } "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" 4.049994595348835 "source-unit" "angstrom" } "host-b" { "source-value" 4.049994595348835 "source-unit" "angstrom" } "host-c" { "source-value" 4.049994595348835 "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" [ "Al" ] } } ]