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_MendelevSunZhang_2019_CuZr__MO_609260676108_000 [3.639087408781052] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55634964 0. 0. ] [ 0. 14.55634964 0. ] [ 0. 0. 14.55634964]] Unrelaxed Cell Vector: [14.556349635124208, 0.0, 14.556349635124208, 0.0, 0.0, 14.556349635124208] Unrelaxed Cell Energy: -840.4777495465021 Energy of Unrelaxed Cell With Vacancy: -840.4777495465021 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:39 -836.129694* 0.0884 FIRE: 1 18:57:39 -836.130834* 0.0836 FIRE: 2 18:57:39 -836.132908* 0.0744 FIRE: 3 18:57:39 -836.135548* 0.0613 FIRE: 4 18:57:39 -836.138302* 0.0452 FIRE: 5 18:57:39 -836.140740* 0.0273 FIRE: 6 18:57:39 -836.142545* 0.0165 FIRE: 7 18:57:39 -836.143604* 0.0125 FIRE: 8 18:57:39 -836.144043* 0.0200 FIRE: 9 18:57:39 -836.144080* 0.0195 FIRE: 10 18:57:39 -836.144150* 0.0185 FIRE: 11 18:57:39 -836.144249* 0.0171 FIRE: 12 18:57:39 -836.144370* 0.0152 FIRE: 13 18:57:39 -836.144506* 0.0130 FIRE: 14 18:57:39 -836.144648* 0.0105 FIRE: 15 18:57:39 -836.144787* 0.0078 FIRE: 16 18:57:39 -836.144928* 0.0069 FIRE: 17 18:57:39 -836.145060* 0.0057 FIRE: 18 18:57:39 -836.145169* 0.0044 FIRE: 19 18:57:40 -836.145245* 0.0062 FIRE: 20 18:57:40 -836.145284* 0.0088 FIRE: 21 18:57:40 -836.145297* 0.0102 FIRE: 22 18:57:40 -836.145301* 0.0100 FIRE: 23 18:57:40 -836.145308* 0.0097 FIRE: 24 18:57:40 -836.145317* 0.0093 FIRE: 25 18:57:40 -836.145329* 0.0086 FIRE: 26 18:57:40 -836.145343* 0.0079 FIRE: 27 18:57:40 -836.145357* 0.0070 FIRE: 28 18:57:40 -836.145372* 0.0061 FIRE: 29 18:57:40 -836.145386* 0.0049 FIRE: 30 18:57:40 -836.145400* 0.0036 FIRE: 31 18:57:40 -836.145411* 0.0020 FIRE: 32 18:57:40 -836.145418* 0.0012 FIRE: 33 18:57:40 -836.145420* 0.0012 FIRE: 34 18:57:40 -836.145420* 0.0012 FIRE: 35 18:57:40 -836.145420* 0.0012 FIRE: 36 18:57:40 -836.145420* 0.0012 FIRE: 37 18:57:40 -836.145421* 0.0011 FIRE: 38 18:57:40 -836.145422* 0.0010 FIRE: 39 18:57:40 -836.145422* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047339 Iterations: 362 Function evaluations: 666 Current VFE: 1.047339081553332 Energy of Supercell: -840.4777495465021 Unrelaxed Cell Volume: 3084.3058360205155 Current Relaxed Cell Volume: 3080.72274598413 Current Relaxation Volume: 3.583090036385329 Current Cell: [[1.45507095e+01 0.00000000e+00 0.00000000e+00] [2.86413013e-05 1.45507098e+01 0.00000000e+00] [2.97883149e-05 1.38090353e-05 1.45507128e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:07 -836.147294* 0.0013 FIRE: 1 18:58:07 -836.147295* 0.0012 FIRE: 2 18:58:07 -836.147296* 0.0011 FIRE: 3 18:58:07 -836.147297* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047336 Iterations: 294 Function evaluations: 533 Current VFE: 1.047336291341594 Energy of Supercell: -840.4777495465021 Unrelaxed Cell Volume: 3084.3058360205155 Current Relaxed Cell Volume: 3080.7218161540463 Current Relaxation Volume: 3.5840198664691343 Current Cell: [[ 1.45507099e+01 0.00000000e+00 0.00000000e+00] [ 2.03307811e-07 1.45507082e+01 0.00000000e+00] [-3.37772280e-08 5.31434114e-07 1.45507096e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:37 -836.147297* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047336 Iterations: 122 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:54 -836.147297* 0.0008 FIRE: 1 18:58:54 -836.147297* 0.0008 FIRE: 2 18:58:54 -836.147298* 0.0007 FIRE: 3 18:58:55 -836.147299* 0.0005 FIRE: 4 18:58:55 -836.147300* 0.0005 FIRE: 5 18:58:55 -836.147301* 0.0004 FIRE: 6 18:58:55 -836.147301* 0.0003 FIRE: 7 18:58:55 -836.147302* 0.0003 FIRE: 8 18:58:55 -836.147303* 0.0003 FIRE: 9 18:58:55 -836.147303* 0.0003 FIRE: 10 18:58:55 -836.147303* 0.0002 FIRE: 11 18:58:55 -836.147303* 0.0002 FIRE: 12 18:58:55 -836.147303* 0.0002 FIRE: 13 18:58:55 -836.147303* 0.0002 FIRE: 14 18:58:55 -836.147303* 0.0002 FIRE: 15 18:58:55 -836.147303* 0.0001 FIRE: 16 18:58:55 -836.147303* 0.0001 FIRE: 17 18:58:55 -836.147303* 0.0001 FIRE: 18 18:58:55 -836.147303* 0.0001 FIRE: 19 18:58:55 -836.147303* 0.0000 FIRE: 20 18:58:55 -836.147303* 0.0000 Optimization terminated successfully. Current function value: 1.047330 Iterations: 180 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0473300053945422 Vacancy Formation Energy (unrelaxed): 1.0649395406826443 Unrelaxed Cell Volume: 3084.3058360205155 Relaxed Cell Volume: 3080.7218161540463 Relaxation Volume: 3.5840198664691343 Relaxed Cell Vector: [14.550705768018865, 2.091758178987109e-07, 14.550706267438196, -3.414870580588934e-08, 5.434994358795271e-07, 14.550705881417802] Unrelaxed Cell Vector: [14.556349635124208, 0.0, 14.556349635124208, 0.0, 0.0, 14.556349635124208] Relaxed Cell: [[ 1.45507058e+01 0.00000000e+00 0.00000000e+00] [ 2.09175818e-07 1.45507063e+01 0.00000000e+00] [-3.41487058e-08 5.43499436e-07 1.45507059e+01]] Unrelaxed Cell: [[14.55634964 0. 0. ] [ 0. 14.55634964 0. ] [ 0. 0. 14.55634964]] Supercell Size: 5 Unrelaxed Cell: [[18.19543704 0. 0. ] [ 0. 18.19543704 0. ] [ 0. 0. 18.19543704]] Unrelaxed Cell Vector: [18.19543704390526, 0.0, 18.19543704390526, 0.0, 0.0, 18.19543704390526] Unrelaxed Cell Energy: -1641.5581045833233 Energy of Unrelaxed Cell With Vacancy: -1641.5581045833233 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:14 -1637.210049* 0.0884 FIRE: 1 18:59:14 -1637.211189* 0.0836 FIRE: 2 18:59:14 -1637.213264* 0.0744 FIRE: 3 18:59:14 -1637.215905* 0.0613 FIRE: 4 18:59:15 -1637.218662* 0.0452 FIRE: 5 18:59:15 -1637.221106* 0.0273 FIRE: 6 18:59:15 -1637.222923* 0.0166 FIRE: 7 18:59:15 -1637.224001* 0.0126 FIRE: 8 18:59:15 -1637.224470* 0.0199 FIRE: 9 18:59:15 -1637.224466* 0.0280 FIRE: 10 18:59:15 -1637.224525* 0.0273 FIRE: 11 18:59:15 -1637.224637* 0.0259 FIRE: 12 18:59:15 -1637.224794* 0.0240 FIRE: 13 18:59:15 -1637.224983* 0.0214 FIRE: 14 18:59:15 -1637.225190* 0.0184 FIRE: 15 18:59:15 -1637.225400* 0.0149 FIRE: 16 18:59:15 -1637.225597* 0.0112 FIRE: 17 18:59:15 -1637.225785* 0.0068 FIRE: 18 18:59:15 -1637.225942* 0.0037 FIRE: 19 18:59:15 -1637.226048* 0.0029 FIRE: 20 18:59:15 -1637.226094* 0.0074 FIRE: 21 18:59:15 -1637.226092* 0.0106 FIRE: 22 18:59:15 -1637.226097* 0.0105 FIRE: 23 18:59:15 -1637.226106* 0.0102 FIRE: 24 18:59:15 -1637.226119* 0.0097 FIRE: 25 18:59:15 -1637.226136* 0.0091 FIRE: 26 18:59:15 -1637.226155* 0.0084 FIRE: 27 18:59:15 -1637.226175* 0.0075 FIRE: 28 18:59:15 -1637.226195* 0.0065 FIRE: 29 18:59:15 -1637.226217* 0.0054 FIRE: 30 18:59:16 -1637.226239* 0.0040 FIRE: 31 18:59:16 -1637.226260* 0.0025 FIRE: 32 18:59:16 -1637.226276* 0.0014 FIRE: 33 18:59:16 -1637.226286* 0.0014 FIRE: 34 18:59:16 -1637.226292* 0.0022 FIRE: 35 18:59:16 -1637.226295* 0.0033 FIRE: 36 18:59:16 -1637.226296* 0.0032 FIRE: 37 18:59:16 -1637.226297* 0.0031 FIRE: 38 18:59:16 -1637.226299* 0.0029 FIRE: 39 18:59:16 -1637.226302* 0.0027 FIRE: 40 18:59:16 -1637.226305* 0.0025 FIRE: 41 18:59:16 -1637.226308* 0.0021 FIRE: 42 18:59:16 -1637.226311* 0.0018 FIRE: 43 18:59:16 -1637.226315* 0.0014 FIRE: 44 18:59:16 -1637.226318* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047711 Iterations: 292 Function evaluations: 561 Current VFE: 1.0477113871222627 Energy of Supercell: -1641.5581045833233 Unrelaxed Cell Volume: 6024.034835977563 Current Relaxed Cell Volume: 6020.447052592181 Current Relaxation Volume: 3.587783385381954 Current Cell: [[1.81918244e+01 0.00000000e+00 0.00000000e+00] [3.37919872e-05 1.81918239e+01 0.00000000e+00] [2.89292642e-05 4.13009129e-05 1.81918239e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:36 -1637.227277* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047711 Iterations: 228 Function evaluations: 446 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:49 -1637.227277* 0.0009 FIRE: 1 18:59:49 -1637.227278* 0.0009 FIRE: 2 18:59:49 -1637.227279* 0.0008 FIRE: 3 18:59:49 -1637.227280* 0.0008 FIRE: 4 18:59:49 -1637.227282* 0.0006 FIRE: 5 18:59:49 -1637.227284* 0.0005 FIRE: 6 18:59:49 -1637.227286* 0.0004 FIRE: 7 18:59:49 -1637.227288* 0.0004 FIRE: 8 18:59:49 -1637.227289* 0.0004 FIRE: 9 18:59:49 -1637.227291* 0.0004 FIRE: 10 18:59:49 -1637.227292* 0.0004 FIRE: 11 18:59:49 -1637.227293* 0.0003 FIRE: 12 18:59:50 -1637.227293* 0.0001 FIRE: 13 18:59:50 -1637.227293* 0.0001 FIRE: 14 18:59:50 -1637.227293* 0.0001 FIRE: 15 18:59:50 -1637.227293* 0.0001 FIRE: 16 18:59:50 -1637.227293* 0.0001 FIRE: 17 18:59:50 -1637.227293* 0.0001 FIRE: 18 18:59:50 -1637.227293* 0.0001 FIRE: 19 18:59:50 -1637.227293* 0.0001 FIRE: 20 18:59:50 -1637.227293* 0.0001 Optimization terminated successfully. Current function value: 1.047695 Iterations: 317 Function evaluations: 620 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0476953321986002 Vacancy Formation Energy (unrelaxed): 1.0649395406808253 Unrelaxed Cell Volume: 6024.034835977563 Relaxed Cell Volume: 6020.447052592181 Relaxation Volume: 3.587783385381954 Relaxed Cell Vector: [18.191825634752412, 3.8667585335418324e-07, 18.19182470742643, 9.067888694145979e-07, -7.788432602974185e-07, 18.191824525731363] Unrelaxed Cell Vector: [18.19543704390526, 0.0, 18.19543704390526, 0.0, 0.0, 18.19543704390526] Relaxed Cell: [[ 1.81918256e+01 0.00000000e+00 0.00000000e+00] [ 3.86675853e-07 1.81918247e+01 0.00000000e+00] [ 9.06788869e-07 -7.78843260e-07 1.81918245e+01]] Unrelaxed Cell: [[18.19543704 0. 0. ] [ 0. 18.19543704 0. ] [ 0. 0. 18.19543704]] Supercell Size: 6 Unrelaxed Cell: [[21.83452445 0. 0. ] [ 0. 21.83452445 0. ] [ 0. 0. 21.83452445]] Unrelaxed Cell Vector: [21.834524452686313, 0.0, 21.834524452686313, 0.0, 0.0, 21.834524452686313] Unrelaxed Cell Energy: -2836.6124047199387 Energy of Unrelaxed Cell With Vacancy: -2836.6124047199387 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:01 -2832.264349* 0.0884 FIRE: 1 19:00:01 -2832.265489* 0.0836 FIRE: 2 19:00:01 -2832.267564* 0.0744 FIRE: 3 19:00:01 -2832.270205* 0.0613 FIRE: 4 19:00:01 -2832.272963* 0.0452 FIRE: 5 19:00:01 -2832.275407* 0.0273 FIRE: 6 19:00:01 -2832.277224* 0.0166 FIRE: 7 19:00:01 -2832.278304* 0.0126 FIRE: 8 19:00:01 -2832.278777* 0.0199 FIRE: 9 19:00:01 -2832.278780* 0.0280 FIRE: 10 19:00:01 -2832.278839* 0.0273 FIRE: 11 19:00:01 -2832.278952* 0.0259 FIRE: 12 19:00:01 -2832.279110* 0.0240 FIRE: 13 19:00:01 -2832.279302* 0.0214 FIRE: 14 19:00:01 -2832.279511* 0.0184 FIRE: 15 19:00:01 -2832.279724* 0.0149 FIRE: 16 19:00:01 -2832.279925* 0.0112 FIRE: 17 19:00:01 -2832.280118* 0.0068 FIRE: 18 19:00:01 -2832.280282* 0.0037 FIRE: 19 19:00:02 -2832.280399* 0.0030 FIRE: 20 19:00:02 -2832.280461* 0.0074 FIRE: 21 19:00:02 -2832.280482* 0.0107 FIRE: 22 19:00:02 -2832.280487* 0.0105 FIRE: 23 19:00:02 -2832.280498* 0.0102 FIRE: 24 19:00:02 -2832.280513* 0.0098 FIRE: 25 19:00:02 -2832.280532* 0.0092 FIRE: 26 19:00:02 -2832.280554* 0.0084 FIRE: 27 19:00:02 -2832.280578* 0.0076 FIRE: 28 19:00:02 -2832.280603* 0.0066 FIRE: 29 19:00:02 -2832.280631* 0.0054 FIRE: 30 19:00:02 -2832.280660* 0.0041 FIRE: 31 19:00:02 -2832.280689* 0.0026 FIRE: 32 19:00:02 -2832.280716* 0.0015 FIRE: 33 19:00:02 -2832.280740* 0.0015 FIRE: 34 19:00:02 -2832.280761* 0.0021 FIRE: 35 19:00:02 -2832.280782* 0.0032 FIRE: 36 19:00:02 -2832.280804* 0.0037 FIRE: 37 19:00:02 -2832.280830* 0.0035 FIRE: 38 19:00:02 -2832.280858* 0.0027 FIRE: 39 19:00:02 -2832.280882* 0.0012 FIRE: 40 19:00:02 -2832.280891* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047845 Iterations: 363 Function evaluations: 664 Current VFE: 1.0478445854905658 Energy of Supercell: -2836.6124047199387 Unrelaxed Cell Volume: 10409.532196569218 Current Relaxed Cell Volume: 10405.950344637904 Current Relaxation Volume: 3.5818519313143042 Current Cell: [[ 2.18320197e+01 0.00000000e+00 0.00000000e+00] [-1.21178740e-06 2.18320193e+01 0.00000000e+00] [-1.80656054e-06 5.82574903e-07 2.18320203e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:43 -2832.281444* 0.0011 FIRE: 1 19:00:43 -2832.281445* 0.0010 FIRE: 2 19:00:43 -2832.281446* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047843 Iterations: 145 Function evaluations: 331 Current VFE: 1.0478425548858468 Energy of Supercell: -2836.6124047199387 Unrelaxed Cell Volume: 10409.532196569218 Current Relaxed Cell Volume: 10405.948531362292 Current Relaxation Volume: 3.5836652069265256 Current Cell: [[ 2.18320160e+01 0.00000000e+00 0.00000000e+00] [-1.16634561e-06 2.18320205e+01 0.00000000e+00] [-1.85925181e-06 5.99566819e-07 2.18320191e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:06 -2832.281446* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047843 Iterations: 119 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:19 -2832.281446* 0.0009 FIRE: 1 19:01:19 -2832.281446* 0.0008 FIRE: 2 19:01:19 -2832.281447* 0.0007 FIRE: 3 19:01:19 -2832.281448* 0.0005 FIRE: 4 19:01:19 -2832.281449* 0.0003 FIRE: 5 19:01:19 -2832.281449* 0.0002 FIRE: 6 19:01:19 -2832.281449* 0.0004 FIRE: 7 19:01:19 -2832.281449* 0.0004 FIRE: 8 19:01:19 -2832.281449* 0.0004 FIRE: 9 19:01:19 -2832.281449* 0.0003 FIRE: 10 19:01:19 -2832.281450* 0.0003 FIRE: 11 19:01:19 -2832.281450* 0.0003 FIRE: 12 19:01:19 -2832.281450* 0.0002 FIRE: 13 19:01:19 -2832.281450* 0.0002 FIRE: 14 19:01:19 -2832.281450* 0.0001 FIRE: 15 19:01:19 -2832.281450* 0.0001 FIRE: 16 19:01:19 -2832.281450* 0.0000 FIRE: 17 19:01:19 -2832.281450* 0.0001 FIRE: 18 19:01:19 -2832.281450* 0.0001 FIRE: 19 19:01:19 -2832.281450* 0.0001 FIRE: 20 19:01:19 -2832.281450* 0.0001 Optimization terminated successfully. Current function value: 1.047839 Iterations: 190 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.047838749098446 Vacancy Formation Energy (unrelaxed): 1.0649395406630902 Unrelaxed Cell Volume: 10409.532196569218 Relaxed Cell Volume: 10405.948531362292 Relaxation Volume: 3.5836652069265256 Relaxed Cell Vector: [21.83201807163013, -1.1921809958565862e-06, 21.83201759347673, -1.912310867165441e-06, 5.887263819181431e-07, 21.83201649149747] Unrelaxed Cell Vector: [21.834524452686313, 0.0, 21.834524452686313, 0.0, 0.0, 21.834524452686313] Relaxed Cell: [[ 2.18320181e+01 0.00000000e+00 0.00000000e+00] [-1.19218100e-06 2.18320176e+01 0.00000000e+00] [-1.91231087e-06 5.88726382e-07 2.18320165e+01]] Unrelaxed Cell: [[21.83452445 0. 0. ] [ 0. 21.83452445 0. ] [ 0. 0. 21.83452445]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0649395406826443, 1.0649395406808253, 1.0649395406630902] Formation Energy By Size: [1.0473300053945422, 1.0476953321986002, 1.047838749098446] Relaxation Volume By Size: [3.5840198664691343, 3.587783385381954, 3.5836652069265256] [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: [1.06493954 1.06493954] Fitting Results: (array([1.06493954e+00, 2.38530503e-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, -0.04791171]), 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: [3.58401987 3.58778339] Fitting Results: (array([ 3.591732 , -0.49357625]), 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: [1.06493954 1.06493954] Fitting Results: (array([1.06493954e+00, 5.26207343e-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 1.04783875] Fitting Results: (array([ 1.04803575, -0.04255227]), 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: [3.58778339 3.58366521] Fitting Results: (array([3.57800837, 1.22187712]), 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: [1.06493954 1.06493954 1.06493954] Fitting Results: (array([1.06493954e+00, 1.51603764e-09]), array([8.75358587e-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 1.04783875] Fitting Results: (array([ 1.04805977, -0.04654882]), array([9.96349655e-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: [3.58401987 3.58778339 3.58366521] Fitting Results: (array([ 3.58569619, -0.05734 ]), array([1.02077487e-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: [1.06493954 1.06493954 1.06493954] Fitting Results: (array([ 1.06493954e+00, 2.70493217e-08, -8.86425923e-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 1.04783875] Fitting Results: (array([ 1.04800111, -0.01930803, -0.09457042]), 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: [3.58401987 3.58778339 3.58366521] Fitting Results: (array([ 3.5669204 , 8.66190066, -30.27014045]), 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: [1.06493954 1.06493954 1.06493954] Fitting Results: (array([ 1.06493954e+00, 1.49926431e-08, -1.71346679e-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 1.04783875] Fitting Results: (array([ 1.0480112 , -0.03217098, -0.18280522]), 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: [3.58401987 3.58778339 3.58366521] Fitting Results: (array([ 3.57014956, 4.54472239, -58.51236879]), 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: [1.06493954 1.06493954 1.06493954] Fitting Results: (array([ 1.06493954e+00, 1.10322342e-08, -4.56874657e-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 1.04783875] Fitting Results: (array([ 1.0480177 , -0.03639624, -0.48742742]), 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: [3.58401987 3.58778339 3.58366521] Fitting Results: (array([ 3.57223 , 3.19230104, -156.01597011]), 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: [[1.0649395406789164, 1.0649395406387285], [1.0649395406612414], [1.0649395406062594], [1.0649395406157156], [1.0649395406218072]] Formation Energy Fits By Size: [[1.0480786258946604, 1.0480357503344984], [1.048059768751027], [1.0480011091534394], [1.0480111977414799], [1.0480176974670603]] Relaxation Volume Fits By Size: [[3.5917319953888445, 3.57800836838885], [3.585696193068568], [3.5669204048524294], [3.5701495642779077], [3.5722299991256925]] [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" 1.0649395406387285 "source-unit" "eV" "source-std-uncert-value" 3.805787400917587e-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" 3.639087408781052 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087408781052 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087408781052 "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" 3.2831162091667836 "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" 3.639087408781052 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639087408781052 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639087408781052 "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" 1.0480357503344984 "source-unit" "eV" "source-std-uncert-value" 3.4849611804187435e-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" 3.639087408781052 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087408781052 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087408781052 "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" 3.2831162091667836 "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" 3.639087408781052 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639087408781052 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639087408781052 "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" 3.57800836838885 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011207023824920382 } "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" 3.639087408781052 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087408781052 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087408781052 "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" ] } } ]