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_MendelevKramerBecker_2008_Cu__MO_945691923444_005 [3.639087498188019] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55634999 0. 0. ] [ 0. 14.55634999 0. ] [ 0. 0. 14.55634999]] Unrelaxed Cell Vector: [14.556349992752075, 0.0, 14.556349992752075, 0.0, 0.0, 14.556349992752075] Unrelaxed Cell Energy: -840.4777495433962 Energy of Unrelaxed Cell With Vacancy: -840.4777495433962 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:14 -836.129694* 0.0884 FIRE: 1 18:57:14 -836.130834* 0.0836 FIRE: 2 18:57:14 -836.132908* 0.0744 FIRE: 3 18:57:14 -836.135548* 0.0613 FIRE: 4 18:57:14 -836.138302* 0.0452 FIRE: 5 18:57:14 -836.140739* 0.0273 FIRE: 6 18:57:14 -836.142545* 0.0165 FIRE: 7 18:57:14 -836.143604* 0.0125 FIRE: 8 18:57:14 -836.144043* 0.0200 FIRE: 9 18:57:14 -836.144079* 0.0195 FIRE: 10 18:57:14 -836.144149* 0.0185 FIRE: 11 18:57:14 -836.144248* 0.0171 FIRE: 12 18:57:14 -836.144370* 0.0152 FIRE: 13 18:57:14 -836.144506* 0.0130 FIRE: 14 18:57:14 -836.144647* 0.0105 FIRE: 15 18:57:14 -836.144786* 0.0078 FIRE: 16 18:57:14 -836.144928* 0.0069 FIRE: 17 18:57:14 -836.145060* 0.0057 FIRE: 18 18:57:14 -836.145169* 0.0044 FIRE: 19 18:57:14 -836.145244* 0.0062 FIRE: 20 18:57:14 -836.145284* 0.0088 FIRE: 21 18:57:14 -836.145297* 0.0102 FIRE: 22 18:57:14 -836.145301* 0.0100 FIRE: 23 18:57:14 -836.145307* 0.0097 FIRE: 24 18:57:14 -836.145317* 0.0093 FIRE: 25 18:57:14 -836.145329* 0.0086 FIRE: 26 18:57:14 -836.145343* 0.0079 FIRE: 27 18:57:14 -836.145357* 0.0070 FIRE: 28 18:57:14 -836.145371* 0.0061 FIRE: 29 18:57:14 -836.145386* 0.0049 FIRE: 30 18:57:14 -836.145400* 0.0036 FIRE: 31 18:57:14 -836.145411* 0.0020 FIRE: 32 18:57:14 -836.145418* 0.0012 FIRE: 33 18:57:14 -836.145419* 0.0012 FIRE: 34 18:57:14 -836.145419* 0.0012 FIRE: 35 18:57:14 -836.145420* 0.0012 FIRE: 36 18:57:14 -836.145420* 0.0012 FIRE: 37 18:57:14 -836.145421* 0.0011 FIRE: 38 18:57:14 -836.145421* 0.0010 FIRE: 39 18:57:14 -836.145422* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047339 Iterations: 367 Function evaluations: 668 Current VFE: 1.0473390771093136 Energy of Supercell: -840.4777495433962 Unrelaxed Cell Volume: 3084.3060633509435 Current Relaxed Cell Volume: 3080.7228125199113 Current Relaxation Volume: 3.5832508310322737 Current Cell: [[1.45507110e+01 0.00000000e+00 0.00000000e+00] [1.18344856e-05 1.45507110e+01 0.00000000e+00] [8.40411125e-06 2.07645959e-08 1.45507103e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:18 -836.147294* 0.0013 FIRE: 1 18:57:18 -836.147295* 0.0012 FIRE: 2 18:57:18 -836.147296* 0.0011 FIRE: 3 18:57:18 -836.147297* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047336 Iterations: 234 Function evaluations: 458 Current VFE: 1.047336293254716 Energy of Supercell: -840.4777495433962 Unrelaxed Cell Volume: 3084.3060633509435 Current Relaxed Cell Volume: 3080.721784905625 Current Relaxation Volume: 3.584278445318432 Current Cell: [[ 1.45507090e+01 0.00000000e+00 0.00000000e+00] [-1.04080162e-07 1.45507089e+01 0.00000000e+00] [-2.30080137e-07 3.74304745e-08 1.45507096e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:26 -836.147297* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047336 Iterations: 107 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:28 -836.147297* 0.0008 FIRE: 1 18:57:28 -836.147297* 0.0008 FIRE: 2 18:57:28 -836.147298* 0.0007 FIRE: 3 18:57:28 -836.147299* 0.0005 FIRE: 4 18:57:28 -836.147300* 0.0005 FIRE: 5 18:57:28 -836.147301* 0.0004 FIRE: 6 18:57:28 -836.147301* 0.0003 FIRE: 7 18:57:28 -836.147302* 0.0003 FIRE: 8 18:57:28 -836.147303* 0.0003 FIRE: 9 18:57:28 -836.147303* 0.0003 FIRE: 10 18:57:28 -836.147303* 0.0002 FIRE: 11 18:57:28 -836.147303* 0.0002 FIRE: 12 18:57:28 -836.147303* 0.0002 FIRE: 13 18:57:28 -836.147303* 0.0002 FIRE: 14 18:57:28 -836.147303* 0.0002 FIRE: 15 18:57:28 -836.147303* 0.0001 FIRE: 16 18:57:28 -836.147303* 0.0001 FIRE: 17 18:57:28 -836.147303* 0.0001 FIRE: 18 18:57:28 -836.147303* 0.0001 FIRE: 19 18:57:28 -836.147303* 0.0000 FIRE: 20 18:57:28 -836.147303* 0.0000 Optimization terminated successfully. Current function value: 1.047330 Iterations: 184 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0473300069724019 Vacancy Formation Energy (unrelaxed): 1.0649397565254048 Unrelaxed Cell Volume: 3084.3060633509435 Relaxed Cell Volume: 3080.721784905625 Relaxation Volume: 3.584278445318432 Relaxed Cell Vector: [14.550706569168032, -1.0539598995851119e-07, 14.550706154692719, -2.3426183678640736e-07, 3.828705389934546e-08, 14.550705365779912] Unrelaxed Cell Vector: [14.556349992752075, 0.0, 14.556349992752075, 0.0, 0.0, 14.556349992752075] Relaxed Cell: [[ 1.45507066e+01 0.00000000e+00 0.00000000e+00] [-1.05395990e-07 1.45507062e+01 0.00000000e+00] [-2.34261837e-07 3.82870539e-08 1.45507054e+01]] Unrelaxed Cell: [[14.55634999 0. 0. ] [ 0. 14.55634999 0. ] [ 0. 0. 14.55634999]] Supercell Size: 5 Unrelaxed Cell: [[18.19543749 0. 0. ] [ 0. 18.19543749 0. ] [ 0. 0. 18.19543749]] Unrelaxed Cell Vector: [18.195437490940094, 0.0, 18.195437490940094, 0.0, 0.0, 18.195437490940094] Unrelaxed Cell Energy: -1641.558104576964 Energy of Unrelaxed Cell With Vacancy: -1641.558104576964 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:33 -1637.210049* 0.0884 FIRE: 1 18:57:33 -1637.211189* 0.0836 FIRE: 2 18:57:33 -1637.213264* 0.0744 FIRE: 3 18:57:33 -1637.215904* 0.0613 FIRE: 4 18:57:33 -1637.218662* 0.0452 FIRE: 5 18:57:33 -1637.221106* 0.0273 FIRE: 6 18:57:33 -1637.222922* 0.0166 FIRE: 7 18:57:33 -1637.224000* 0.0126 FIRE: 8 18:57:33 -1637.224470* 0.0199 FIRE: 9 18:57:33 -1637.224466* 0.0280 FIRE: 10 18:57:33 -1637.224524* 0.0273 FIRE: 11 18:57:33 -1637.224636* 0.0259 FIRE: 12 18:57:33 -1637.224793* 0.0240 FIRE: 13 18:57:33 -1637.224983* 0.0214 FIRE: 14 18:57:33 -1637.225190* 0.0184 FIRE: 15 18:57:33 -1637.225400* 0.0149 FIRE: 16 18:57:33 -1637.225597* 0.0112 FIRE: 17 18:57:33 -1637.225785* 0.0068 FIRE: 18 18:57:33 -1637.225942* 0.0037 FIRE: 19 18:57:33 -1637.226048* 0.0029 FIRE: 20 18:57:33 -1637.226093* 0.0074 FIRE: 21 18:57:33 -1637.226092* 0.0106 FIRE: 22 18:57:33 -1637.226097* 0.0105 FIRE: 23 18:57:33 -1637.226106* 0.0102 FIRE: 24 18:57:33 -1637.226119* 0.0097 FIRE: 25 18:57:33 -1637.226135* 0.0091 FIRE: 26 18:57:33 -1637.226154* 0.0084 FIRE: 27 18:57:33 -1637.226174* 0.0075 FIRE: 28 18:57:33 -1637.226195* 0.0065 FIRE: 29 18:57:33 -1637.226217* 0.0054 FIRE: 30 18:57:33 -1637.226239* 0.0040 FIRE: 31 18:57:33 -1637.226259* 0.0025 FIRE: 32 18:57:33 -1637.226275* 0.0014 FIRE: 33 18:57:33 -1637.226286* 0.0014 FIRE: 34 18:57:33 -1637.226292* 0.0022 FIRE: 35 18:57:33 -1637.226295* 0.0033 FIRE: 36 18:57:33 -1637.226296* 0.0032 FIRE: 37 18:57:33 -1637.226297* 0.0031 FIRE: 38 18:57:33 -1637.226299* 0.0029 FIRE: 39 18:57:33 -1637.226302* 0.0027 FIRE: 40 18:57:33 -1637.226305* 0.0025 FIRE: 41 18:57:33 -1637.226308* 0.0021 FIRE: 42 18:57:33 -1637.226311* 0.0018 FIRE: 43 18:57:33 -1637.226315* 0.0014 FIRE: 44 18:57:33 -1637.226318* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047711 Iterations: 332 Function evaluations: 617 Current VFE: 1.0477113938902676 Energy of Supercell: -1641.558104576964 Unrelaxed Cell Volume: 6024.035279982306 Current Relaxed Cell Volume: 6020.446956092551 Current Relaxation Volume: 3.5883238897549745 Current Cell: [[1.81918245e+01 0.00000000e+00 0.00000000e+00] [3.56129818e-05 1.81918230e+01 0.00000000e+00] [3.10736103e-05 4.54019864e-05 1.81918244e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:43 -1637.227277* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047711 Iterations: 286 Function evaluations: 532 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:47 -1637.227277* 0.0009 FIRE: 1 18:57:47 -1637.227278* 0.0009 FIRE: 2 18:57:47 -1637.227279* 0.0008 FIRE: 3 18:57:47 -1637.227280* 0.0008 FIRE: 4 18:57:47 -1637.227282* 0.0006 FIRE: 5 18:57:47 -1637.227284* 0.0005 FIRE: 6 18:57:47 -1637.227286* 0.0004 FIRE: 7 18:57:47 -1637.227288* 0.0004 FIRE: 8 18:57:47 -1637.227289* 0.0004 FIRE: 9 18:57:47 -1637.227291* 0.0004 FIRE: 10 18:57:47 -1637.227292* 0.0004 FIRE: 11 18:57:47 -1637.227293* 0.0003 FIRE: 12 18:57:47 -1637.227293* 0.0001 FIRE: 13 18:57:47 -1637.227293* 0.0001 FIRE: 14 18:57:47 -1637.227293* 0.0001 FIRE: 15 18:57:47 -1637.227293* 0.0001 FIRE: 16 18:57:47 -1637.227293* 0.0001 FIRE: 17 18:57:47 -1637.227293* 0.0001 FIRE: 18 18:57:47 -1637.227293* 0.0001 FIRE: 19 18:57:47 -1637.227293* 0.0001 FIRE: 20 18:57:47 -1637.227293* 0.0001 Optimization terminated successfully. Current function value: 1.047695 Iterations: 288 Function evaluations: 582 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0476953347872495 Vacancy Formation Energy (unrelaxed): 1.0649397565241543 Unrelaxed Cell Volume: 6024.035279982306 Relaxed Cell Volume: 6020.446956092551 Relaxation Volume: 3.5883238897549745 Relaxed Cell Vector: [18.191822779695865, 1.2729767656803553e-06, 18.191826608249308, -1.3938460631215639e-06, 1.1929283582516423e-06, 18.19182551541497] Unrelaxed Cell Vector: [18.195437490940094, 0.0, 18.195437490940094, 0.0, 0.0, 18.195437490940094] Relaxed Cell: [[ 1.81918228e+01 0.00000000e+00 0.00000000e+00] [ 1.27297677e-06 1.81918266e+01 0.00000000e+00] [-1.39384606e-06 1.19292836e-06 1.81918255e+01]] Unrelaxed Cell: [[18.19543749 0. 0. ] [ 0. 18.19543749 0. ] [ 0. 0. 18.19543749]] Supercell Size: 6 Unrelaxed Cell: [[21.83452499 0. 0. ] [ 0. 21.83452499 0. ] [ 0. 0. 21.83452499]] Unrelaxed Cell Vector: [21.834524989128113, 0.0, 21.834524989128113, 0.0, 0.0, 21.834524989128113] Unrelaxed Cell Energy: -2836.612404711213 Energy of Unrelaxed Cell With Vacancy: -2836.612404711213 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:52 -2832.264349* 0.0884 FIRE: 1 18:57:52 -2832.265489* 0.0836 FIRE: 2 18:57:52 -2832.267564* 0.0744 FIRE: 3 18:57:52 -2832.270205* 0.0613 FIRE: 4 18:57:52 -2832.272962* 0.0452 FIRE: 5 18:57:52 -2832.275406* 0.0273 FIRE: 6 18:57:52 -2832.277224* 0.0166 FIRE: 7 18:57:52 -2832.278303* 0.0126 FIRE: 8 18:57:52 -2832.278777* 0.0199 FIRE: 9 18:57:52 -2832.278780* 0.0280 FIRE: 10 18:57:52 -2832.278839* 0.0273 FIRE: 11 18:57:52 -2832.278952* 0.0259 FIRE: 12 18:57:52 -2832.279110* 0.0240 FIRE: 13 18:57:52 -2832.279301* 0.0214 FIRE: 14 18:57:52 -2832.279511* 0.0184 FIRE: 15 18:57:52 -2832.279724* 0.0149 FIRE: 16 18:57:52 -2832.279924* 0.0112 FIRE: 17 18:57:52 -2832.280118* 0.0068 FIRE: 18 18:57:52 -2832.280282* 0.0037 FIRE: 19 18:57:52 -2832.280399* 0.0030 FIRE: 20 18:57:52 -2832.280460* 0.0074 FIRE: 21 18:57:52 -2832.280482* 0.0107 FIRE: 22 18:57:52 -2832.280487* 0.0105 FIRE: 23 18:57:52 -2832.280498* 0.0102 FIRE: 24 18:57:52 -2832.280513* 0.0098 FIRE: 25 18:57:52 -2832.280532* 0.0092 FIRE: 26 18:57:52 -2832.280554* 0.0084 FIRE: 27 18:57:52 -2832.280578* 0.0076 FIRE: 28 18:57:52 -2832.280603* 0.0066 FIRE: 29 18:57:52 -2832.280631* 0.0054 FIRE: 30 18:57:52 -2832.280660* 0.0041 FIRE: 31 18:57:52 -2832.280689* 0.0026 FIRE: 32 18:57:52 -2832.280716* 0.0015 FIRE: 33 18:57:52 -2832.280740* 0.0015 FIRE: 34 18:57:52 -2832.280761* 0.0021 FIRE: 35 18:57:52 -2832.280781* 0.0032 FIRE: 36 18:57:52 -2832.280804* 0.0037 FIRE: 37 18:57:52 -2832.280830* 0.0035 FIRE: 38 18:57:52 -2832.280858* 0.0027 FIRE: 39 18:57:52 -2832.280882* 0.0012 FIRE: 40 18:57:52 -2832.280891* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047845 Iterations: 184 Function evaluations: 395 Current VFE: 1.047844649176568 Energy of Supercell: -2836.612404711213 Unrelaxed Cell Volume: 10409.532963809434 Current Relaxed Cell Volume: 10405.95009839323 Current Relaxation Volume: 3.5828654162032763 Current Cell: [[ 2.18320205e+01 0.00000000e+00 0.00000000e+00] [ 8.92942622e-05 2.18320189e+01 0.00000000e+00] [ 4.09886382e-05 -4.14303143e-06 2.18320194e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:08 -2832.281444* 0.0011 FIRE: 1 18:58:08 -2832.281445* 0.0010 FIRE: 2 18:58:09 -2832.281446* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047843 Iterations: 226 Function evaluations: 447 Current VFE: 1.0478425635910753 Energy of Supercell: -2836.612404711213 Unrelaxed Cell Volume: 10409.532963809434 Current Relaxed Cell Volume: 10405.949014866095 Current Relaxation Volume: 3.583948943338328 Current Cell: [[ 2.18320196e+01 0.00000000e+00 0.00000000e+00] [ 5.47323020e-07 2.18320188e+01 0.00000000e+00] [-6.50329424e-07 -9.82252148e-06 2.18320182e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:16 -2832.281446* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047843 Iterations: 100 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:21 -2832.281446* 0.0009 FIRE: 1 18:58:21 -2832.281446* 0.0008 FIRE: 2 18:58:21 -2832.281447* 0.0007 FIRE: 3 18:58:21 -2832.281448* 0.0005 FIRE: 4 18:58:21 -2832.281449* 0.0003 FIRE: 5 18:58:21 -2832.281449* 0.0002 FIRE: 6 18:58:21 -2832.281449* 0.0004 FIRE: 7 18:58:21 -2832.281449* 0.0004 FIRE: 8 18:58:21 -2832.281449* 0.0004 FIRE: 9 18:58:21 -2832.281449* 0.0003 FIRE: 10 18:58:21 -2832.281449* 0.0003 FIRE: 11 18:58:21 -2832.281450* 0.0003 FIRE: 12 18:58:21 -2832.281450* 0.0002 FIRE: 13 18:58:21 -2832.281450* 0.0002 FIRE: 14 18:58:21 -2832.281450* 0.0001 FIRE: 15 18:58:21 -2832.281450* 0.0001 FIRE: 16 18:58:21 -2832.281450* 0.0000 FIRE: 17 18:58:21 -2832.281450* 0.0001 FIRE: 18 18:58:21 -2832.281450* 0.0001 FIRE: 19 18:58:21 -2832.281450* 0.0001 FIRE: 20 18:58:21 -2832.281450* 0.0001 Optimization terminated successfully. Current function value: 1.047839 Iterations: 162 Function evaluations: 399 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0478387581856623 Vacancy Formation Energy (unrelaxed): 1.0649397565298386 Unrelaxed Cell Volume: 10409.532963809434 Relaxed Cell Volume: 10405.949014866095 Relaxation Volume: 3.583948943338328 Relaxed Cell Vector: [21.832018162298475, 5.582015679308762e-07, 21.832015854741712, -6.675412451123055e-07, -9.56581484699888e-06, 21.832017878054504] Unrelaxed Cell Vector: [21.834524989128113, 0.0, 21.834524989128113, 0.0, 0.0, 21.834524989128113] Relaxed Cell: [[ 2.18320182e+01 0.00000000e+00 0.00000000e+00] [ 5.58201568e-07 2.18320159e+01 0.00000000e+00] [-6.67541245e-07 -9.56581485e-06 2.18320179e+01]] Unrelaxed Cell: [[21.83452499 0. 0. ] [ 0. 21.83452499 0. ] [ 0. 0. 21.83452499]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0649397565254048, 1.0649397565241543, 1.0649397565298386] Formation Energy By Size: [1.0473300069724019, 1.0476953347872495, 1.0478387581856623] Relaxation Volume By Size: [3.584278445318432, 3.5883238897549745, 3.583948943338328] [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: [1.06493976 1.06493976] Fitting Results: (array([1.06493976e+00, 1.63989719e-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: [1.04733001 1.04769533] Fitting Results: (array([ 1.04807863, -0.04791184]), 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: [3.58427845 3.58832389] Fitting Results: (array([ 3.59256829, -0.53055009]), 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: [1.06493976 1.06493976] Fitting Results: (array([ 1.06493976e+00, -1.68656916e-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, -0.0425542 ]), 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: [3.58832389 3.58394894] Fitting Results: (array([3.5779394 , 1.29806102]), 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: [1.06493976 1.06493976 1.06493976] Fitting Results: (array([ 1.06493976e+00, -3.06572144e-10]), array([1.1879382e-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: [1.04733001 1.04769533 1.04783876] Fitting Results: (array([ 1.04805978, -0.04654941]), array([9.95682149e-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: [3.58427845 3.58832389 3.58394894] Fitting Results: (array([ 3.58613434, -0.06553806]), array([1.15988477e-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: [1.06493976 1.06493976 1.06493976] Fitting Results: (array([ 1.06493976e+00, -9.71269404e-09, 3.26547508e-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([ 1.04800114, -0.01931775, -0.09453874]), 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: [3.58427845 3.58832389 3.58394894] Fitting Results: (array([ 3.56612003, 9.22885642, -32.26687247]), 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: [1.06493976 1.06493976 1.06493976] Fitting Results: (array([ 1.06493976e+00, -5.27117416e-09, 6.31218354e-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: [1.04733001 1.04769533 1.04783876] Fitting Results: (array([ 1.04801122, -0.03217639, -0.18274397]), 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: [3.58427845 3.58832389 3.58394894] Fitting Results: (array([ 3.5695622 , 4.84009363, -62.37206413]), 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: [1.06493976 1.06493976 1.06493976] Fitting Results: (array([ 1.06493976e+00, -3.81221226e-09, 1.68306541e-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([ 1.04801772, -0.03640023, -0.48726412]), 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: [3.58427845 3.58832389 3.58394894] Fitting Results: (array([ 3.57177987, 3.3984615 , -166.30736875]), 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: [[1.0649397565228416, 1.064939756537647], [1.0649397565293532], [1.0649397565496086], [1.0649397565461252], [1.06493975654388]] Formation Energy Fits By Size: [[1.0480786295438105, 1.0480357683483177], [1.048059778717917], [1.0480011387731507], [1.048011223981195], [1.0480177215291617]] Relaxation Volume Fits By Size: [[3.592568290475279, 3.5779394015572206], [3.586134343991982], [3.5661200343518997], [3.5695622012465584], [3.5717798693811935]] [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" 1.064939756537647 "source-unit" "eV" "source-std-uncert-value" 3.8054054130231364e-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" 3.639087498188019 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087498188019 "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" 3.283116209154321 "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" 3.639087498188019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639087498188019 "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" 1.0480357683483177 "source-unit" "eV" "source-std-uncert-value" 3.483803362135543e-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" 3.639087498188019 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087498188019 "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" 3.283116209154321 "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" 3.639087498188019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639087498188019 "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" 3.5779394015572206 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012029271982502367 } "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" 3.639087498188019 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087498188019 "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" ] } } ]