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_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 [3.615001678466797] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000671 0. 0. ] [ 0. 14.46000671 0. ] [ 0. 0. 14.46000671]] Unrelaxed Cell Vector: [14.460006713867188, 0.0, 14.460006713867188, 0.0, 0.0, 14.460006713867188] Unrelaxed Cell Energy: -906.2400279441786 Energy of Unrelaxed Cell With Vacancy: -906.2400279441786 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:05 -901.418602* 0.2220 FIRE: 1 19:10:05 -901.424426* 0.2065 FIRE: 2 19:10:06 -901.434501* 0.1768 FIRE: 3 19:10:06 -901.446170* 0.1346 FIRE: 4 19:10:06 -901.456528* 0.0845 FIRE: 5 19:10:06 -901.463427* 0.0362 FIRE: 6 19:10:06 -901.466235* 0.0407 FIRE: 7 19:10:06 -901.466095* 0.0611 FIRE: 8 19:10:06 -901.466324* 0.0596 FIRE: 9 19:10:06 -901.466761* 0.0565 FIRE: 10 19:10:06 -901.467370* 0.0521 FIRE: 11 19:10:06 -901.468101* 0.0463 FIRE: 12 19:10:06 -901.468894* 0.0394 FIRE: 13 19:10:06 -901.469687* 0.0315 FIRE: 14 19:10:06 -901.470419* 0.0228 FIRE: 15 19:10:06 -901.471095* 0.0136 FIRE: 16 19:10:06 -901.471628* 0.0126 FIRE: 17 19:10:06 -901.471947* 0.0110 FIRE: 18 19:10:06 -901.472045* 0.0211 FIRE: 19 19:10:06 -901.472057* 0.0208 FIRE: 20 19:10:06 -901.472082* 0.0204 FIRE: 21 19:10:06 -901.472118* 0.0197 FIRE: 22 19:10:06 -901.472163* 0.0188 FIRE: 23 19:10:06 -901.472216* 0.0177 FIRE: 24 19:10:06 -901.472275* 0.0164 FIRE: 25 19:10:06 -901.472338* 0.0150 FIRE: 26 19:10:06 -901.472409* 0.0132 FIRE: 27 19:10:06 -901.472487* 0.0111 FIRE: 28 19:10:06 -901.472567* 0.0086 FIRE: 29 19:10:06 -901.472647* 0.0058 FIRE: 30 19:10:06 -901.472721* 0.0044 FIRE: 31 19:10:06 -901.472787* 0.0053 FIRE: 32 19:10:06 -901.472847* 0.0058 FIRE: 33 19:10:06 -901.472905* 0.0058 FIRE: 34 19:10:06 -901.472964* 0.0060 FIRE: 35 19:10:06 -901.473022* 0.0060 FIRE: 36 19:10:06 -901.473066* 0.0045 FIRE: 37 19:10:06 -901.473072* 0.0017 FIRE: 38 19:10:06 -901.473072* 0.0016 FIRE: 39 19:10:06 -901.473073* 0.0016 FIRE: 40 19:10:06 -901.473075* 0.0015 FIRE: 41 19:10:06 -901.473077* 0.0014 FIRE: 42 19:10:06 -901.473079* 0.0013 FIRE: 43 19:10:06 -901.473081* 0.0011 FIRE: 44 19:10:06 -901.473082* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.224927 Iterations: 207 Function evaluations: 423 Current VFE: 1.2249273413887067 Energy of Supercell: -906.2400279441786 Unrelaxed Cell Volume: 3023.468747441649 Current Relaxed Cell Volume: 3019.700551356588 Current Relaxation Volume: 3.7681960850609357 Current Cell: [[1.44539954e+01 0.00000000e+00 0.00000000e+00] [7.80427813e-05 1.44539983e+01 0.00000000e+00] [6.35531920e-05 6.86064326e-06 1.44539972e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:17 -901.475100* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.224927 Iterations: 208 Function evaluations: 416 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:29 -901.475101* 0.0007 FIRE: 1 19:10:29 -901.475101* 0.0007 FIRE: 2 19:10:29 -901.475102* 0.0007 FIRE: 3 19:10:29 -901.475103* 0.0006 FIRE: 4 19:10:29 -901.475104* 0.0006 FIRE: 5 19:10:29 -901.475105* 0.0005 FIRE: 6 19:10:29 -901.475105* 0.0005 FIRE: 7 19:10:29 -901.475106* 0.0004 FIRE: 8 19:10:29 -901.475106* 0.0004 FIRE: 9 19:10:29 -901.475106* 0.0003 FIRE: 10 19:10:30 -901.475106* 0.0003 FIRE: 11 19:10:30 -901.475107* 0.0003 FIRE: 12 19:10:30 -901.475107* 0.0003 FIRE: 13 19:10:30 -901.475107* 0.0002 FIRE: 14 19:10:30 -901.475107* 0.0002 FIRE: 15 19:10:30 -901.475107* 0.0002 FIRE: 16 19:10:30 -901.475107* 0.0001 FIRE: 17 19:10:30 -901.475107* 0.0001 FIRE: 18 19:10:30 -901.475107* 0.0001 FIRE: 19 19:10:30 -901.475107* 0.0000 FIRE: 20 19:10:30 -901.475107* 0.0001 Optimization terminated successfully. Current function value: 1.224921 Iterations: 236 Function evaluations: 520 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2249211502185062 Vacancy Formation Energy (unrelaxed): 1.2814258242785854 Unrelaxed Cell Volume: 3023.468747441649 Relaxed Cell Volume: 3019.700551356588 Relaxation Volume: 3.7681960850609357 Relaxed Cell Vector: [14.454000079843118, 7.428499691856415e-07, 14.454000009867073, 1.0860208438351277e-06, 1.3988996609075073e-05, 14.45399921072347] Unrelaxed Cell Vector: [14.460006713867188, 0.0, 14.460006713867188, 0.0, 0.0, 14.460006713867188] Relaxed Cell: [[1.44540001e+01 0.00000000e+00 0.00000000e+00] [7.42849969e-07 1.44540000e+01 0.00000000e+00] [1.08602084e-06 1.39889966e-05 1.44539992e+01]] Unrelaxed Cell: [[14.46000671 0. 0. ] [ 0. 14.46000671 0. ] [ 0. 0. 14.46000671]] Supercell Size: 5 Unrelaxed Cell: [[18.07500839 0. 0. ] [ 0. 18.07500839 0. ] [ 0. 0. 18.07500839]] Unrelaxed Cell Vector: [18.075008392333984, 0.0, 18.075008392333984, 0.0, 0.0, 18.075008392333984] Unrelaxed Cell Energy: -1770.0000545786336 Energy of Unrelaxed Cell With Vacancy: -1770.0000545786336 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:41 -1765.178629* 0.2220 FIRE: 1 19:10:41 -1765.184453* 0.2065 FIRE: 2 19:10:41 -1765.194527* 0.1767 FIRE: 3 19:10:41 -1765.206194* 0.1346 FIRE: 4 19:10:41 -1765.216549* 0.0845 FIRE: 5 19:10:41 -1765.223447* 0.0362 FIRE: 6 19:10:41 -1765.226260* 0.0408 FIRE: 7 19:10:41 -1765.226134* 0.0611 FIRE: 8 19:10:41 -1765.226363* 0.0595 FIRE: 9 19:10:41 -1765.226802* 0.0565 FIRE: 10 19:10:41 -1765.227413* 0.0521 FIRE: 11 19:10:41 -1765.228147* 0.0463 FIRE: 12 19:10:41 -1765.228945* 0.0394 FIRE: 13 19:10:41 -1765.229743* 0.0315 FIRE: 14 19:10:41 -1765.230483* 0.0228 FIRE: 15 19:10:41 -1765.231171* 0.0137 FIRE: 16 19:10:41 -1765.231724* 0.0126 FIRE: 17 19:10:41 -1765.232079* 0.0111 FIRE: 18 19:10:41 -1765.232234* 0.0211 FIRE: 19 19:10:41 -1765.232281* 0.0293 FIRE: 20 19:10:41 -1765.232307* 0.0289 FIRE: 21 19:10:41 -1765.232356* 0.0281 FIRE: 22 19:10:41 -1765.232427* 0.0269 FIRE: 23 19:10:41 -1765.232515* 0.0253 FIRE: 24 19:10:41 -1765.232617* 0.0234 FIRE: 25 19:10:41 -1765.232727* 0.0212 FIRE: 26 19:10:41 -1765.232839* 0.0187 FIRE: 27 19:10:41 -1765.232960* 0.0157 FIRE: 28 19:10:41 -1765.233084* 0.0121 FIRE: 29 19:10:41 -1765.233201* 0.0080 FIRE: 30 19:10:41 -1765.233302* 0.0040 FIRE: 31 19:10:41 -1765.233383* 0.0056 FIRE: 32 19:10:41 -1765.233447* 0.0068 FIRE: 33 19:10:41 -1765.233510* 0.0083 FIRE: 34 19:10:41 -1765.233588* 0.0102 FIRE: 35 19:10:41 -1765.233692* 0.0105 FIRE: 36 19:10:41 -1765.233812* 0.0088 FIRE: 37 19:10:41 -1765.233915* 0.0050 FIRE: 38 19:10:42 -1765.233951* 0.0023 FIRE: 39 19:10:42 -1765.233952* 0.0022 FIRE: 40 19:10:42 -1765.233955* 0.0020 FIRE: 41 19:10:42 -1765.233958* 0.0018 FIRE: 42 19:10:42 -1765.233962* 0.0015 FIRE: 43 19:10:42 -1765.233966* 0.0011 FIRE: 44 19:10:42 -1765.233968* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225053 Iterations: 345 Function evaluations: 643 Current VFE: 1.225053064611302 Energy of Supercell: -1770.0000545786336 Unrelaxed Cell Volume: 5905.212397346976 Current Relaxed Cell Volume: 5901.450044649788 Current Relaxation Volume: 3.762352697188362 Current Cell: [[ 1.80711684e+01 0.00000000e+00 0.00000000e+00] [-1.37711906e-07 1.80711694e+01 0.00000000e+00] [-6.30740265e-07 8.54865768e-08 1.80711689e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:14 -1765.235001* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225053 Iterations: 106 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:28 -1765.235001* 0.0007 FIRE: 1 19:11:28 -1765.235002* 0.0006 FIRE: 2 19:11:28 -1765.235003* 0.0005 FIRE: 3 19:11:28 -1765.235003* 0.0003 FIRE: 4 19:11:28 -1765.235004* 0.0003 FIRE: 5 19:11:28 -1765.235005* 0.0003 FIRE: 6 19:11:28 -1765.235006* 0.0003 FIRE: 7 19:11:28 -1765.235006* 0.0003 FIRE: 8 19:11:28 -1765.235007* 0.0003 FIRE: 9 19:11:28 -1765.235007* 0.0003 FIRE: 10 19:11:28 -1765.235008* 0.0001 FIRE: 11 19:11:28 -1765.235008* 0.0003 FIRE: 12 19:11:28 -1765.235008* 0.0003 FIRE: 13 19:11:28 -1765.235008* 0.0003 FIRE: 14 19:11:28 -1765.235008* 0.0002 FIRE: 15 19:11:28 -1765.235008* 0.0002 FIRE: 16 19:11:28 -1765.235008* 0.0001 FIRE: 17 19:11:29 -1765.235008* 0.0001 FIRE: 18 19:11:29 -1765.235008* 0.0001 FIRE: 19 19:11:29 -1765.235008* 0.0001 FIRE: 20 19:11:29 -1765.235008* 0.0001 Optimization terminated successfully. Current function value: 1.225047 Iterations: 167 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.225046628831251 Vacancy Formation Energy (unrelaxed): 1.281425824281996 Unrelaxed Cell Volume: 5905.212397346976 Relaxed Cell Volume: 5901.450044649788 Relaxation Volume: 3.762352697188362 Relaxed Cell Vector: [18.071168490971786, -1.3767007940864343e-07, 18.071169223979474, -6.496386967380902e-07, 8.591079669191367e-08, 18.07116916706125] Unrelaxed Cell Vector: [18.075008392333984, 0.0, 18.075008392333984, 0.0, 0.0, 18.075008392333984] Relaxed Cell: [[ 1.80711685e+01 0.00000000e+00 0.00000000e+00] [-1.37670079e-07 1.80711692e+01 0.00000000e+00] [-6.49638697e-07 8.59107967e-08 1.80711692e+01]] Unrelaxed Cell: [[18.07500839 0. 0. ] [ 0. 18.07500839 0. ] [ 0. 0. 18.07500839]] Supercell Size: 6 Unrelaxed Cell: [[21.69001007 0. 0. ] [ 0. 21.69001007 0. ] [ 0. 0. 21.69001007]] Unrelaxed Cell Vector: [21.69001007080078, 0.0, 21.69001007080078, 0.0, 0.0, 21.69001007080078] Unrelaxed Cell Energy: -3058.560094311937 Energy of Unrelaxed Cell With Vacancy: -3058.560094311937 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:46 -3053.738668* 0.2220 FIRE: 1 19:11:46 -3053.744493* 0.2065 FIRE: 2 19:11:46 -3053.754567* 0.1767 FIRE: 3 19:11:46 -3053.766234* 0.1346 FIRE: 4 19:11:46 -3053.776588* 0.0845 FIRE: 5 19:11:46 -3053.783487* 0.0362 FIRE: 6 19:11:46 -3053.786299* 0.0408 FIRE: 7 19:11:46 -3053.786173* 0.0611 FIRE: 8 19:11:46 -3053.786402* 0.0595 FIRE: 9 19:11:46 -3053.786840* 0.0565 FIRE: 10 19:11:46 -3053.787452* 0.0521 FIRE: 11 19:11:46 -3053.788187* 0.0463 FIRE: 12 19:11:46 -3053.788984* 0.0394 FIRE: 13 19:11:46 -3053.789782* 0.0315 FIRE: 14 19:11:46 -3053.790522* 0.0228 FIRE: 15 19:11:46 -3053.791211* 0.0137 FIRE: 16 19:11:46 -3053.791765* 0.0126 FIRE: 17 19:11:46 -3053.792120* 0.0111 FIRE: 18 19:11:46 -3053.792278* 0.0211 FIRE: 19 19:11:46 -3053.792329* 0.0293 FIRE: 20 19:11:46 -3053.792355* 0.0289 FIRE: 21 19:11:46 -3053.792404* 0.0281 FIRE: 22 19:11:46 -3053.792476* 0.0269 FIRE: 23 19:11:46 -3053.792566* 0.0253 FIRE: 24 19:11:46 -3053.792669* 0.0234 FIRE: 25 19:11:46 -3053.792781* 0.0212 FIRE: 26 19:11:46 -3053.792895* 0.0187 FIRE: 27 19:11:47 -3053.793020* 0.0157 FIRE: 28 19:11:47 -3053.793148* 0.0121 FIRE: 29 19:11:47 -3053.793271* 0.0081 FIRE: 30 19:11:47 -3053.793381* 0.0040 FIRE: 31 19:11:47 -3053.793474* 0.0056 FIRE: 32 19:11:47 -3053.793554* 0.0069 FIRE: 33 19:11:47 -3053.793636* 0.0082 FIRE: 34 19:11:47 -3053.793739* 0.0102 FIRE: 35 19:11:47 -3053.793874* 0.0104 FIRE: 36 19:11:47 -3053.794033* 0.0087 FIRE: 37 19:11:47 -3053.794182* 0.0050 FIRE: 38 19:11:47 -3053.794273* 0.0021 FIRE: 39 19:11:47 -3053.794286* 0.0050 FIRE: 40 19:11:47 -3053.794291* 0.0048 FIRE: 41 19:11:47 -3053.794301* 0.0042 FIRE: 42 19:11:47 -3053.794312* 0.0034 FIRE: 43 19:11:47 -3053.794324* 0.0025 FIRE: 44 19:11:47 -3053.794335* 0.0016 FIRE: 45 19:11:47 -3053.794343* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225154 Iterations: 313 Function evaluations: 598 Current VFE: 1.2251541318578347 Energy of Supercell: -3058.560094311937 Unrelaxed Cell Volume: 10204.207022615583 Current Relaxed Cell Volume: 10200.448370397524 Current Relaxation Volume: 3.758652218059069 Current Cell: [[2.16873469e+01 0.00000000e+00 0.00000000e+00] [3.24872932e-05 2.16873474e+01 0.00000000e+00] [2.51989032e-05 3.12852826e-05 2.16873456e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:29 -3053.794940* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225154 Iterations: 208 Function evaluations: 428 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:53 -3053.794940* 0.0008 FIRE: 1 19:12:53 -3053.794941* 0.0007 FIRE: 2 19:12:53 -3053.794943* 0.0006 FIRE: 3 19:12:53 -3053.794946* 0.0006 FIRE: 4 19:12:53 -3053.794949* 0.0006 FIRE: 5 19:12:53 -3053.794952* 0.0006 FIRE: 6 19:12:53 -3053.794955* 0.0005 FIRE: 7 19:12:53 -3053.794958* 0.0006 FIRE: 8 19:12:53 -3053.794960* 0.0006 FIRE: 9 19:12:53 -3053.794963* 0.0004 FIRE: 10 19:12:53 -3053.794964* 0.0002 FIRE: 11 19:12:53 -3053.794965* 0.0003 FIRE: 12 19:12:53 -3053.794965* 0.0003 FIRE: 13 19:12:53 -3053.794965* 0.0003 FIRE: 14 19:12:53 -3053.794965* 0.0003 FIRE: 15 19:12:53 -3053.794966* 0.0002 FIRE: 16 19:12:53 -3053.794966* 0.0002 FIRE: 17 19:12:53 -3053.794966* 0.0002 FIRE: 18 19:12:53 -3053.794966* 0.0002 FIRE: 19 19:12:54 -3053.794966* 0.0002 FIRE: 20 19:12:54 -3053.794966* 0.0002 Optimization terminated successfully. Current function value: 1.225128 Iterations: 293 Function evaluations: 584 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2251278131775507 Vacancy Formation Energy (unrelaxed): 1.2814258242933647 Unrelaxed Cell Volume: 10204.207022615583 Relaxed Cell Volume: 10200.448370397524 Relaxation Volume: 3.758652218059069 Relaxed Cell Vector: [21.687347838810776, 2.123183733824929e-06, 21.687345630815415, -3.412270228010003e-06, 2.660911527482635e-07, 21.68734669407595] Unrelaxed Cell Vector: [21.69001007080078, 0.0, 21.69001007080078, 0.0, 0.0, 21.69001007080078] Relaxed Cell: [[ 2.16873478e+01 0.00000000e+00 0.00000000e+00] [ 2.12318373e-06 2.16873456e+01 0.00000000e+00] [-3.41227023e-06 2.66091153e-07 2.16873467e+01]] Unrelaxed Cell: [[21.69001007 0. 0. ] [ 0. 21.69001007 0. ] [ 0. 0. 21.69001007]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2814258242785854, 1.281425824281996, 1.2814258242933647] Formation Energy By Size: [1.2249211502185062, 1.225046628831251, 1.2251278131775507] Relaxation Volume By Size: [3.7681960850609357, 3.762352697188362, 3.758652218059069] [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: [1.28142582 1.28142582] Fitting Results: (array([ 1.28142582e+00, -4.47327071e-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: [1.22492115 1.22504663] Fitting Results: (array([ 1.22517828, -0.01645621]), 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: [3.76819609 3.7623527 ] Fitting Results: (array([3.75622193, 0.76634595]), 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: [1.28142582 1.28142582] Fitting Results: (array([ 1.28142582e+00, -3.37313833e-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: [1.22504663 1.22512781] Fitting Results: (array([ 1.22523933, -0.02408766]), 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: [3.7623527 3.75865222] Fitting Results: (array([3.75356914, 1.09794436]), 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: [1.28142582 1.28142582 1.28142582] Fitting Results: (array([ 1.28142582e+00, -1.19131585e-09]), array([2.96944539e-23]), 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: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.22520513, -0.01839687]), array([2.02016318e-10]), 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: [3.76819609 3.7623527 3.75865222] Fitting Results: (array([3.7550552 , 0.85067074]), array([3.81414329e-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: [1.28142582 1.28142582 1.28142582] Fitting Results: (array([ 1.28142582e+00, -1.60626985e-08, 5.16282164e-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: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.22528866, -0.05718572, 0.13466126]), 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: [3.76819609 3.7623527 3.75865222] Fitting Results: (array([ 3.75142583, 2.53610641, -5.85124054]), 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: [1.28142582 1.28142582 1.28142582] Fitting Results: (array([ 1.28142582e+00, -9.04051208e-09, 9.97976617e-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: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.22527429, -0.03886984, 0.26030105]), 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: [3.76819609 3.7623527 3.75865222] Fitting Results: (array([ 3.75205003, 1.74025281, -11.31048418]), 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: [1.28142582 1.28142582 1.28142582] Fitting Results: (array([ 1.28142582e+00, -6.73384616e-09, 2.66098080e-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: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.22526504, -0.03285339, 0.69406045]), 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: [3.76819609 3.7623527 3.75865222] Fitting Results: (array([ 3.75245218, 1.47882876, -30.15800245]), 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: [[1.2814258242855738, 1.2814258243089813], [1.2814258242958687], [1.2814258243278929], [1.2814258243223853], [1.2814258243188361]] Formation Energy Fits By Size: [[1.22517827852331, 1.225239330136754], [1.225205129695386], [1.2252886566058938], [1.2252742912057712], [1.225265036079256]] Relaxation Volume Fits By Size: [[3.7562219295843478, 3.753569142332019], [3.7550552045303363], [3.7514258307771553], [3.7520500296831476], [3.7524521792784027]] [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" 1.2814258243089813 "source-unit" "eV" "source-std-uncert-value" 2.631868028402775e-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" 3.615001678466797 "source-unit" "angstrom" } "host-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "host-c" { "source-value" 3.615001678466797 "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" 3.5400001091571145 "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" 3.615001678466797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615001678466797 "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" 1.225239330136754 "source-unit" "eV" "source-std-uncert-value" 5.590861731167197e-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" 3.615001678466797 "source-unit" "angstrom" } "host-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "host-c" { "source-value" 3.615001678466797 "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" 3.5400001091571145 "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" 3.615001678466797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615001678466797 "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" 3.753569142332019 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002148085202257316 } "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" 3.615001678466797 "source-unit" "angstrom" } "host-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "host-c" { "source-value" 3.615001678466797 "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" ] } } ]