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: Cu fcc EAM_Dynamo_Mendelev_Kramer_Cu__MO_945691923444_004 [3.6390874385800003] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55634975 0. 0. ] [ 0. 14.55634975 0. ] [ 0. 0. 14.55634975]] Unrelaxed Cell Vector: [14.556349754320001, 0.0, 14.556349754320001, 0.0, 0.0, 14.556349754320001] Unrelaxed Cell Energy: -840.477749543 Energy of Unrelaxed Cell With Vacancy: -840.477749543 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:53:26 -836.129694 0.0884 FIRE: 1 01:53:26 -836.130834 0.0836 FIRE: 2 01:53:26 -836.132908 0.0744 FIRE: 3 01:53:26 -836.135548 0.0613 FIRE: 4 01:53:26 -836.138302 0.0452 FIRE: 5 01:53:26 -836.140739 0.0273 FIRE: 6 01:53:26 -836.142545 0.0165 FIRE: 7 01:53:26 -836.143604 0.0125 FIRE: 8 01:53:26 -836.144043 0.0200 FIRE: 9 01:53:26 -836.144079 0.0195 FIRE: 10 01:53:26 -836.144149 0.0185 FIRE: 11 01:53:26 -836.144248 0.0171 FIRE: 12 01:53:26 -836.144370 0.0152 FIRE: 13 01:53:26 -836.144506 0.0130 FIRE: 14 01:53:26 -836.144647 0.0105 FIRE: 15 01:53:26 -836.144787 0.0078 FIRE: 16 01:53:26 -836.144928 0.0069 FIRE: 17 01:53:26 -836.145060 0.0057 FIRE: 18 01:53:26 -836.145169 0.0044 FIRE: 19 01:53:26 -836.145245 0.0062 FIRE: 20 01:53:26 -836.145284 0.0088 FIRE: 21 01:53:26 -836.145297 0.0102 FIRE: 22 01:53:26 -836.145301 0.0100 FIRE: 23 01:53:26 -836.145308 0.0097 FIRE: 24 01:53:26 -836.145317 0.0093 FIRE: 25 01:53:26 -836.145329 0.0086 FIRE: 26 01:53:26 -836.145343 0.0079 FIRE: 27 01:53:26 -836.145357 0.0070 FIRE: 28 01:53:26 -836.145371 0.0061 FIRE: 29 01:53:26 -836.145386 0.0049 FIRE: 30 01:53:26 -836.145400 0.0036 FIRE: 31 01:53:26 -836.145411 0.0020 FIRE: 32 01:53:26 -836.145418 0.0012 FIRE: 33 01:53:26 -836.145419 0.0012 FIRE: 34 01:53:26 -836.145420 0.0012 FIRE: 35 01:53:26 -836.145420 0.0012 FIRE: 36 01:53:26 -836.145420 0.0012 FIRE: 37 01:53:26 -836.145421 0.0011 FIRE: 38 01:53:26 -836.145422 0.0010 FIRE: 39 01:53:26 -836.145422 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047339 Iterations: 384 Function evaluations: 704 Current VFE: 1.04733907669 Energy of Supercell: -840.477749543 Unrelaxed Cell Volume: 3084.30591179 Current Relaxed Cell Volume: 3080.72276692 Current Relaxation Volume: 3.58314487182 Current Cell: [[ 1.45507100e+01 0.00000000e+00 0.00000000e+00] [-8.53145716e-06 1.45507112e+01 0.00000000e+00] [ 3.94747894e-06 -1.44042789e-05 1.45507109e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:53:34 -836.147294 0.0013 FIRE: 1 01:53:34 -836.147295 0.0012 FIRE: 2 01:53:34 -836.147296 0.0011 FIRE: 3 01:53:34 -836.147297 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047336 Iterations: 172 Function evaluations: 379 Current VFE: 1.04733629302 Energy of Supercell: -840.477749543 Unrelaxed Cell Volume: 3084.30591179 Current Relaxed Cell Volume: 3080.72191427 Current Relaxation Volume: 3.58399752297 Current Cell: [[ 1.45507086e+01 0.00000000e+00 0.00000000e+00] [-8.76209750e-06 1.45507119e+01 0.00000000e+00] [ 5.56790210e-06 -2.45624644e-06 1.45507076e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:53:38 -836.147297 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047336 Iterations: 168 Function evaluations: 366 Step Time Energy fmax FIRE: 0 01:53:42 -836.147297 0.0008 FIRE: 1 01:53:42 -836.147297 0.0008 FIRE: 2 01:53:42 -836.147298 0.0007 FIRE: 3 01:53:42 -836.147299 0.0005 FIRE: 4 01:53:42 -836.147300 0.0005 FIRE: 5 01:53:42 -836.147301 0.0004 FIRE: 6 01:53:42 -836.147301 0.0003 FIRE: 7 01:53:42 -836.147302 0.0003 FIRE: 8 01:53:42 -836.147303 0.0003 FIRE: 9 01:53:42 -836.147303 0.0003 FIRE: 10 01:53:42 -836.147303 0.0002 FIRE: 11 01:53:42 -836.147303 0.0002 FIRE: 12 01:53:42 -836.147303 0.0002 FIRE: 13 01:53:42 -836.147303 0.0002 FIRE: 14 01:53:42 -836.147303 0.0002 FIRE: 15 01:53:42 -836.147303 0.0001 FIRE: 16 01:53:42 -836.147303 0.0001 FIRE: 17 01:53:42 -836.147303 0.0001 FIRE: 18 01:53:42 -836.147303 0.0001 FIRE: 19 01:53:42 -836.147303 0.0000 Optimization terminated successfully. Current function value: 1.047330 Iterations: 180 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.04733000682 Vacancy Formation Energy (unrelaxed): 1.06493961184 Unrelaxed Cell Volume: 3084.30591179 Relaxed Cell Volume: 3080.72191427 Relaxation Volume: 3.58399752297 Relaxed Cell Vector: [14.550703863787916, -8.450086001993301e-06, 14.550706409769383, 5.642698419391293e-06, -2.5417508197811443e-06, 14.550706176819736] Unrelaxed Cell Vector: [14.556349754320001, 0.0, 14.556349754320001, 0.0, 0.0, 14.556349754320001] Relaxed Cell: [[ 1.45507039e+01 0.00000000e+00 0.00000000e+00] [-8.45008600e-06 1.45507064e+01 0.00000000e+00] [ 5.64269842e-06 -2.54175082e-06 1.45507062e+01]] Unrelaxed Cell: [[14.55634975 0. 0. ] [ 0. 14.55634975 0. ] [ 0. 0. 14.55634975]] Supercell Size: 5 Unrelaxed Cell: [[18.19543719 0. 0. ] [ 0. 18.19543719 0. ] [ 0. 0. 18.19543719]] Unrelaxed Cell Vector: [18.195437192900002, 0.0, 18.195437192900002, 0.0, 0.0, 18.195437192900002] Unrelaxed Cell Energy: -1641.55810458 Energy of Unrelaxed Cell With Vacancy: -1641.55810458 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:53:47 -1637.210049 0.0884 FIRE: 1 01:53:47 -1637.211189 0.0836 FIRE: 2 01:53:47 -1637.213264 0.0744 FIRE: 3 01:53:47 -1637.215905 0.0613 FIRE: 4 01:53:47 -1637.218662 0.0452 FIRE: 5 01:53:47 -1637.221106 0.0273 FIRE: 6 01:53:47 -1637.222923 0.0166 FIRE: 7 01:53:47 -1637.224000 0.0126 FIRE: 8 01:53:47 -1637.224470 0.0199 FIRE: 9 01:53:47 -1637.224466 0.0280 FIRE: 10 01:53:47 -1637.224524 0.0273 FIRE: 11 01:53:47 -1637.224637 0.0259 FIRE: 12 01:53:47 -1637.224794 0.0240 FIRE: 13 01:53:47 -1637.224983 0.0214 FIRE: 14 01:53:47 -1637.225190 0.0184 FIRE: 15 01:53:47 -1637.225400 0.0149 FIRE: 16 01:53:47 -1637.225597 0.0112 FIRE: 17 01:53:47 -1637.225785 0.0068 FIRE: 18 01:53:47 -1637.225942 0.0037 FIRE: 19 01:53:47 -1637.226048 0.0029 FIRE: 20 01:53:47 -1637.226094 0.0074 FIRE: 21 01:53:47 -1637.226092 0.0106 FIRE: 22 01:53:47 -1637.226097 0.0105 FIRE: 23 01:53:47 -1637.226106 0.0102 FIRE: 24 01:53:47 -1637.226119 0.0097 FIRE: 25 01:53:47 -1637.226136 0.0091 FIRE: 26 01:53:47 -1637.226154 0.0084 FIRE: 27 01:53:47 -1637.226175 0.0075 FIRE: 28 01:53:47 -1637.226195 0.0065 FIRE: 29 01:53:47 -1637.226217 0.0054 FIRE: 30 01:53:47 -1637.226239 0.0040 FIRE: 31 01:53:48 -1637.226259 0.0025 FIRE: 32 01:53:48 -1637.226276 0.0014 FIRE: 33 01:53:48 -1637.226286 0.0014 FIRE: 34 01:53:48 -1637.226292 0.0022 FIRE: 35 01:53:48 -1637.226295 0.0033 FIRE: 36 01:53:48 -1637.226296 0.0032 FIRE: 37 01:53:48 -1637.226297 0.0031 FIRE: 38 01:53:48 -1637.226299 0.0029 FIRE: 39 01:53:48 -1637.226302 0.0027 FIRE: 40 01:53:48 -1637.226305 0.0025 FIRE: 41 01:53:48 -1637.226308 0.0021 FIRE: 42 01:53:48 -1637.226311 0.0018 FIRE: 43 01:53:48 -1637.226315 0.0014 FIRE: 44 01:53:48 -1637.226318 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047711 Iterations: 236 Function evaluations: 472 Current VFE: 1.04771142209 Energy of Supercell: -1641.55810458 Unrelaxed Cell Volume: 6024.03498396 Current Relaxed Cell Volume: 6020.44722924 Current Relaxation Volume: 3.58775472212 Current Cell: [[ 1.81918256e+01 0.00000000e+00 0.00000000e+00] [-4.78353088e-06 1.81918215e+01 0.00000000e+00] [ 4.48803764e-07 1.00974111e-04 1.81918256e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:53:56 -1637.227277 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047711 Iterations: 171 Function evaluations: 367 Step Time Energy fmax FIRE: 0 01:54:03 -1637.227277 0.0009 FIRE: 1 01:54:03 -1637.227278 0.0009 FIRE: 2 01:54:03 -1637.227279 0.0008 FIRE: 3 01:54:03 -1637.227280 0.0008 FIRE: 4 01:54:03 -1637.227282 0.0006 FIRE: 5 01:54:03 -1637.227284 0.0005 FIRE: 6 01:54:03 -1637.227286 0.0004 FIRE: 7 01:54:03 -1637.227288 0.0004 FIRE: 8 01:54:03 -1637.227289 0.0004 FIRE: 9 01:54:03 -1637.227291 0.0004 FIRE: 10 01:54:03 -1637.227292 0.0004 FIRE: 11 01:54:03 -1637.227293 0.0003 FIRE: 12 01:54:03 -1637.227293 0.0001 FIRE: 13 01:54:03 -1637.227293 0.0001 FIRE: 14 01:54:03 -1637.227293 0.0001 FIRE: 15 01:54:03 -1637.227293 0.0001 FIRE: 16 01:54:03 -1637.227293 0.0001 FIRE: 17 01:54:03 -1637.227293 0.0001 FIRE: 18 01:54:03 -1637.227293 0.0001 FIRE: 19 01:54:03 -1637.227293 0.0001 Optimization terminated successfully. Current function value: 1.047695 Iterations: 247 Function evaluations: 528 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.04769533475 Vacancy Formation Energy (unrelaxed): 1.06493961183 Unrelaxed Cell Volume: 6024.03498396 Relaxed Cell Volume: 6020.44722924 Relaxation Volume: 3.58775472212 Relaxed Cell Vector: [18.19182634936429, -6.481764682911997e-06, 18.19182474479681, 6.519965118238809e-07, -3.509945141448766e-07, 18.19182393926591] Unrelaxed Cell Vector: [18.195437192900002, 0.0, 18.195437192900002, 0.0, 0.0, 18.195437192900002] Relaxed Cell: [[ 1.81918263e+01 0.00000000e+00 0.00000000e+00] [-6.48176468e-06 1.81918247e+01 0.00000000e+00] [ 6.51996512e-07 -3.50994514e-07 1.81918239e+01]] Unrelaxed Cell: [[18.19543719 0. 0. ] [ 0. 18.19543719 0. ] [ 0. 0. 18.19543719]] Supercell Size: 6 Unrelaxed Cell: [[21.83452463 0. 0. ] [ 0. 21.83452463 0. ] [ 0. 0. 21.83452463]] Unrelaxed Cell Vector: [21.83452463148, 0.0, 21.83452463148, 0.0, 0.0, 21.83452463148] Unrelaxed Cell Energy: -2836.61240471 Energy of Unrelaxed Cell With Vacancy: -2836.61240471 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:54:15 -2832.264349 0.0884 FIRE: 1 01:54:15 -2832.265489 0.0836 FIRE: 2 01:54:15 -2832.267564 0.0744 FIRE: 3 01:54:15 -2832.270205 0.0613 FIRE: 4 01:54:15 -2832.272963 0.0452 FIRE: 5 01:54:15 -2832.275406 0.0273 FIRE: 6 01:54:15 -2832.277224 0.0166 FIRE: 7 01:54:15 -2832.278304 0.0126 FIRE: 8 01:54:15 -2832.278777 0.0199 FIRE: 9 01:54:15 -2832.278780 0.0280 FIRE: 10 01:54:15 -2832.278839 0.0273 FIRE: 11 01:54:15 -2832.278952 0.0259 FIRE: 12 01:54:15 -2832.279110 0.0240 FIRE: 13 01:54:15 -2832.279301 0.0214 FIRE: 14 01:54:15 -2832.279511 0.0184 FIRE: 15 01:54:15 -2832.279724 0.0149 FIRE: 16 01:54:15 -2832.279925 0.0112 FIRE: 17 01:54:15 -2832.280118 0.0068 FIRE: 18 01:54:15 -2832.280282 0.0037 FIRE: 19 01:54:15 -2832.280399 0.0030 FIRE: 20 01:54:15 -2832.280461 0.0074 FIRE: 21 01:54:15 -2832.280482 0.0107 FIRE: 22 01:54:15 -2832.280487 0.0105 FIRE: 23 01:54:15 -2832.280498 0.0102 FIRE: 24 01:54:15 -2832.280513 0.0098 FIRE: 25 01:54:15 -2832.280532 0.0092 FIRE: 26 01:54:15 -2832.280554 0.0084 FIRE: 27 01:54:15 -2832.280578 0.0076 FIRE: 28 01:54:15 -2832.280603 0.0066 FIRE: 29 01:54:15 -2832.280631 0.0054 FIRE: 30 01:54:15 -2832.280660 0.0041 FIRE: 31 01:54:15 -2832.280689 0.0026 FIRE: 32 01:54:15 -2832.280716 0.0015 FIRE: 33 01:54:15 -2832.280740 0.0015 FIRE: 34 01:54:15 -2832.280761 0.0021 FIRE: 35 01:54:15 -2832.280781 0.0032 FIRE: 36 01:54:15 -2832.280804 0.0037 FIRE: 37 01:54:15 -2832.280830 0.0035 FIRE: 38 01:54:15 -2832.280858 0.0027 FIRE: 39 01:54:15 -2832.280882 0.0012 FIRE: 40 01:54:15 -2832.280891 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047845 Iterations: 288 Function evaluations: 550 Current VFE: 1.04784462135 Energy of Supercell: -2836.61240471 Unrelaxed Cell Volume: 10409.5324523 Current Relaxed Cell Volume: 10405.9499401 Current Relaxation Volume: 3.58251218924 Current Cell: [[ 2.18320202e+01 0.00000000e+00 0.00000000e+00] [ 3.86654678e-05 2.18320193e+01 0.00000000e+00] [ 5.44676077e-05 -4.49577931e-06 2.18320190e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:54:30 -2832.281444 0.0011 FIRE: 1 01:54:30 -2832.281445 0.0010 FIRE: 2 01:54:30 -2832.281446 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047843 Iterations: 200 Function evaluations: 419 Current VFE: 1.0478425656 Energy of Supercell: -2836.61240471 Unrelaxed Cell Volume: 10409.5324523 Current Relaxed Cell Volume: 10405.9486258 Current Relaxation Volume: 3.58382648623 Current Cell: [[ 2.18320200e+01 0.00000000e+00 0.00000000e+00] [ 6.65784051e-07 2.18320190e+01 0.00000000e+00] [ 2.19679437e-06 -7.37882254e-06 2.18320168e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:54:42 -2832.281446 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047843 Iterations: 104 Function evaluations: 270 Step Time Energy fmax FIRE: 0 01:54:49 -2832.281446 0.0009 FIRE: 1 01:54:49 -2832.281446 0.0008 FIRE: 2 01:54:49 -2832.281447 0.0007 FIRE: 3 01:54:50 -2832.281448 0.0005 FIRE: 4 01:54:50 -2832.281449 0.0003 FIRE: 5 01:54:50 -2832.281449 0.0002 FIRE: 6 01:54:50 -2832.281449 0.0004 FIRE: 7 01:54:50 -2832.281449 0.0004 FIRE: 8 01:54:50 -2832.281449 0.0004 FIRE: 9 01:54:50 -2832.281449 0.0003 FIRE: 10 01:54:50 -2832.281449 0.0003 FIRE: 11 01:54:50 -2832.281450 0.0003 FIRE: 12 01:54:50 -2832.281450 0.0002 FIRE: 13 01:54:50 -2832.281450 0.0002 FIRE: 14 01:54:50 -2832.281450 0.0001 FIRE: 15 01:54:50 -2832.281450 0.0001 FIRE: 16 01:54:50 -2832.281450 0.0000 FIRE: 17 01:54:50 -2832.281450 0.0001 FIRE: 18 01:54:50 -2832.281450 0.0001 FIRE: 19 01:54:50 -2832.281450 0.0001 Optimization terminated successfully. Current function value: 1.047839 Iterations: 161 Function evaluations: 393 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.04783876014 Vacancy Formation Energy (unrelaxed): 1.06493961184 Unrelaxed Cell Volume: 10409.5324523 Relaxed Cell Volume: 10405.9486258 Relaxation Volume: 3.58382648623 Relaxed Cell Vector: [21.832018946886315, 6.769198565021699e-07, 21.83201651116687, 2.233498597586996e-06, -7.239004129059354e-06, 21.832017989689867] Unrelaxed Cell Vector: [21.83452463148, 0.0, 21.83452463148, 0.0, 0.0, 21.83452463148] Relaxed Cell: [[ 2.18320189e+01 0.00000000e+00 0.00000000e+00] [ 6.76919857e-07 2.18320165e+01 0.00000000e+00] [ 2.23349860e-06 -7.23900413e-06 2.18320180e+01]] Unrelaxed Cell: [[21.83452463 0. 0. ] [ 0. 21.83452463 0. ] [ 0. 0. 21.83452463]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0649396118398045, 1.0649396118255936, 1.064939611837417] Formation Energy By Size: [1.0473300068161961, 1.0476953347470044, 1.047838760141076] Relaxation Volume By Size: [3.5839975229650918, 3.587754722118916, 3.583826486234102] [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: [1.06493961 1.06493961] Fitting Results: (array([1.06493961e+00, 1.86368430e-09]), 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: [1.04733001 1.04769533] Fitting Results: (array([ 1.04807863, -0.04791186]), 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: [3.58399752 3.58775472] Fitting Results: (array([ 3.5916967 , -0.49274743]), 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: [1.06493961 1.06493961] Fitting Results: (array([ 1.06493961e+00, -3.50804895e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.04769533 1.04783876] Fitting Results: (array([ 1.04803577, -0.04255479]), 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: [3.58775472 3.58382649] Fitting Results: (array([3.57843056, 1.16552054]), 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: [1.06493961 1.06493961 1.06493961] Fitting Results: (array([1.06493961e+00, 4.97687079e-10]), array([1.00093653e-22]), 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: [1.04733001 1.04769533 1.04783876] Fitting Results: (array([ 1.04805978, -0.04654957]), array([9.95467731e-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: [3.58399752 3.58775472 3.58382649] Fitting Results: (array([ 3.58586211, -0.07105331]), array([9.53853237e-06]), 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: [1.06493961 1.06493961 1.06493961] Fitting Results: (array([ 1.06493961e+00, -2.68057266e-08, 9.47878603e-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: [1.04733001 1.04769533 1.04783876] Fitting Results: (array([ 1.04800115, -0.01932084, -0.09452856]), 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: [3.58399752 3.58775472 3.58382649] Fitting Results: (array([ 3.56771222, 8.35752755, -29.26107174]), 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: [1.06493961 1.06493961 1.06493961] Fitting Results: (array([ 1.06493961e+00, -1.39132023e-08, 1.83225521e-07]), 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: [1.04733001 1.04769533 1.04783876] Fitting Results: (array([ 1.04801123, -0.0321781 , -0.18272429]), 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: [3.58399752 3.58775472 3.58382649] Fitting Results: (array([ 3.57083373, 4.37759727, -56.56183273]), 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: [1.06493961 1.06493961 1.06493961] Fitting Results: (array([ 1.06493961e+00, -9.67823272e-09, 4.88548113e-07]), 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: [1.04733001 1.04769533 1.04783876] Fitting Results: (array([ 1.04801773, -0.03640148, -0.48721165]), 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: [3.58399752 3.58775472 3.58382649] Fitting Results: (array([ 3.57284481, 3.07025949, -150.81510776]), 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: [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([1.0649396118106835, 1.064939611853658]) list([1.0649396118295842]) list([1.0649396118883792]) list([1.0649396118782675]) list([1.064939611871752])] Formation Energy Fits By Size: [list([1.048078629625229, 1.0480357730450205]) list([1.0480597808291883]) list([1.0480011471987591]) list([1.0480112313208303]) list([1.0480177281691425])] Relaxation Volume Fits By Size: [list([3.5916967015589925, 3.5784305578208953]) list([3.585862105416474]) list([3.567712216522566]) list([3.570833730470128]) list([3.5728448130890635])] [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" 1.064939611853658 "source-unit" "eV" "source-std-uncert-value" 3.805458163855438e-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" [ "fcc" ] } "host-a" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390874385800003 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.28311620915429 "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" 3.6390874385800003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390874385800003 "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" [ "Cu" ] } } { "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" 1.0480357730450205 "source-unit" "eV" "source-std-uncert-value" 3.483433279324054e-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" 3.6390874385800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390874385800003 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.28311620915429 "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" 3.6390874385800003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390874385800003 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.5784305578208953 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010775487379233261 } "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" 3.6390874385800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390874385800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390874385800003 "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" [ "Cu" ] } } ]