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_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 [3.61492508649826] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45970035 0. 0. ] [ 0. 14.45970035 0. ] [ 0. 0. 14.45970035]] Unrelaxed Cell Vector: [14.45970034599304, 0.0, 14.45970034599304, 0.0, 0.0, 14.45970034599304] Unrelaxed Cell Energy: -906.2958925351784 Energy of Unrelaxed Cell With Vacancy: -906.2958925351784 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:05 -901.446497* 0.1665 FIRE: 1 18:33:05 -901.449940* 0.1554 FIRE: 2 18:33:05 -901.455970* 0.1340 FIRE: 3 18:33:05 -901.463131* 0.1041 FIRE: 4 18:33:06 -901.469813* 0.0679 FIRE: 5 18:33:06 -901.474741* 0.0344 FIRE: 6 18:33:06 -901.477405* 0.0315 FIRE: 7 18:33:06 -901.478203* 0.0367 FIRE: 8 18:33:06 -901.478317* 0.0357 FIRE: 9 18:33:06 -901.478536* 0.0338 FIRE: 10 18:33:06 -901.478842* 0.0309 FIRE: 11 18:33:06 -901.479210* 0.0271 FIRE: 12 18:33:06 -901.479612* 0.0227 FIRE: 13 18:33:06 -901.480016* 0.0176 FIRE: 14 18:33:06 -901.480396* 0.0121 FIRE: 15 18:33:06 -901.480759* 0.0101 FIRE: 16 18:33:06 -901.481069* 0.0099 FIRE: 17 18:33:06 -901.481298* 0.0093 FIRE: 18 18:33:06 -901.481441* 0.0149 FIRE: 19 18:33:06 -901.481530* 0.0196 FIRE: 20 18:33:06 -901.481609* 0.0217 FIRE: 21 18:33:06 -901.481710* 0.0207 FIRE: 22 18:33:06 -901.481826* 0.0163 FIRE: 23 18:33:06 -901.481902* 0.0088 FIRE: 24 18:33:06 -901.481914* 0.0085 FIRE: 25 18:33:06 -901.481937* 0.0081 FIRE: 26 18:33:06 -901.481967* 0.0074 FIRE: 27 18:33:06 -901.482004* 0.0065 FIRE: 28 18:33:06 -901.482041* 0.0054 FIRE: 29 18:33:06 -901.482077* 0.0042 FIRE: 30 18:33:06 -901.482108* 0.0029 FIRE: 31 18:33:06 -901.482133* 0.0020 FIRE: 32 18:33:06 -901.482146* 0.0012 FIRE: 33 18:33:06 -901.482147* 0.0023 FIRE: 34 18:33:06 -901.482147* 0.0023 FIRE: 35 18:33:06 -901.482148* 0.0022 FIRE: 36 18:33:06 -901.482148* 0.0022 FIRE: 37 18:33:06 -901.482149* 0.0021 FIRE: 38 18:33:06 -901.482150* 0.0020 FIRE: 39 18:33:06 -901.482152* 0.0019 FIRE: 40 18:33:06 -901.482153* 0.0017 FIRE: 41 18:33:06 -901.482154* 0.0016 FIRE: 42 18:33:06 -901.482156* 0.0013 FIRE: 43 18:33:06 -901.482157* 0.0011 FIRE: 44 18:33:06 -901.482159* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271739 Iterations: 310 Function evaluations: 583 Current VFE: 1.271739066724308 Energy of Supercell: -906.2958925351784 Unrelaxed Cell Volume: 3023.2765744878884 Current Relaxed Cell Volume: 3019.744747166378 Current Relaxation Volume: 3.5318273215102636 Current Cell: [[1.44540677e+01 0.00000000e+00 0.00000000e+00] [3.08556361e-05 1.44540669e+01 0.00000000e+00] [1.19388488e-05 3.04430813e-05 1.44540679e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:13 -901.483935* 0.0010 FIRE: 1 18:33:13 -901.483935* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271739 Iterations: 254 Function evaluations: 499 Current VFE: 1.2717387531396298 Energy of Supercell: -906.2958925351784 Unrelaxed Cell Volume: 3023.2765744878884 Current Relaxed Cell Volume: 3019.744484289195 Current Relaxation Volume: 3.5320901986933677 Current Cell: [[ 1.44540669e+01 0.00000000e+00 0.00000000e+00] [-1.89740405e-06 1.44540676e+01 0.00000000e+00] [ 1.34376775e-06 1.73675897e-06 1.44540667e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:20 -901.483935* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271739 Iterations: 110 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:22 -901.483935* 0.0009 FIRE: 1 18:33:22 -901.483936* 0.0008 FIRE: 2 18:33:22 -901.483936* 0.0007 FIRE: 3 18:33:22 -901.483937* 0.0004 FIRE: 4 18:33:22 -901.483937* 0.0004 FIRE: 5 18:33:22 -901.483938* 0.0003 FIRE: 6 18:33:22 -901.483938* 0.0004 FIRE: 7 18:33:22 -901.483938* 0.0005 FIRE: 8 18:33:22 -901.483938* 0.0005 FIRE: 9 18:33:22 -901.483938* 0.0005 FIRE: 10 18:33:22 -901.483938* 0.0005 FIRE: 11 18:33:22 -901.483938* 0.0004 FIRE: 12 18:33:22 -901.483938* 0.0004 FIRE: 13 18:33:22 -901.483938* 0.0003 FIRE: 14 18:33:22 -901.483938* 0.0003 FIRE: 15 18:33:22 -901.483938* 0.0002 FIRE: 16 18:33:22 -901.483938* 0.0001 FIRE: 17 18:33:22 -901.483938* 0.0001 FIRE: 18 18:33:22 -901.483938* 0.0001 FIRE: 19 18:33:22 -901.483938* 0.0001 FIRE: 20 18:33:22 -901.483938* 0.0001 Optimization terminated successfully. Current function value: 1.271736 Iterations: 181 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2717359184003953 Vacancy Formation Energy (unrelaxed): 1.309177495987683 Unrelaxed Cell Volume: 3023.2765744878884 Relaxed Cell Volume: 3019.744484289195 Relaxation Volume: 3.5320901986933677 Relaxed Cell Vector: [14.454065378357484, -1.924911790425218e-06, 14.454065674686046, 1.3710610744614677e-06, 1.7169911086400263e-06, 14.454064207083873] Unrelaxed Cell Vector: [14.45970034599304, 0.0, 14.45970034599304, 0.0, 0.0, 14.45970034599304] Relaxed Cell: [[ 1.44540654e+01 0.00000000e+00 0.00000000e+00] [-1.92491179e-06 1.44540657e+01 0.00000000e+00] [ 1.37106107e-06 1.71699111e-06 1.44540642e+01]] Unrelaxed Cell: [[14.45970035 0. 0. ] [ 0. 14.45970035 0. ] [ 0. 0. 14.45970035]] Supercell Size: 5 Unrelaxed Cell: [[18.07462543 0. 0. ] [ 0. 18.07462543 0. ] [ 0. 0. 18.07462543]] Unrelaxed Cell Vector: [18.0746254324913, 0.0, 18.0746254324913, 0.0, 0.0, 18.0746254324913] Unrelaxed Cell Energy: -1770.1091651082336 Energy of Unrelaxed Cell With Vacancy: -1770.1091651082336 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:24 -1765.259769* 0.1665 FIRE: 1 18:33:24 -1765.263213* 0.1554 FIRE: 2 18:33:24 -1765.269243* 0.1340 FIRE: 3 18:33:24 -1765.276404* 0.1041 FIRE: 4 18:33:24 -1765.283087* 0.0679 FIRE: 5 18:33:24 -1765.288017* 0.0345 FIRE: 6 18:33:24 -1765.290686* 0.0315 FIRE: 7 18:33:24 -1765.291493* 0.0367 FIRE: 8 18:33:24 -1765.291608* 0.0357 FIRE: 9 18:33:24 -1765.291828* 0.0337 FIRE: 10 18:33:24 -1765.292136* 0.0309 FIRE: 11 18:33:24 -1765.292507* 0.0271 FIRE: 12 18:33:24 -1765.292912* 0.0227 FIRE: 13 18:33:24 -1765.293322* 0.0176 FIRE: 14 18:33:24 -1765.293708* 0.0122 FIRE: 15 18:33:24 -1765.294081* 0.0102 FIRE: 16 18:33:24 -1765.294405* 0.0099 FIRE: 17 18:33:24 -1765.294656* 0.0094 FIRE: 18 18:33:24 -1765.294833* 0.0150 FIRE: 19 18:33:24 -1765.294972* 0.0197 FIRE: 20 18:33:24 -1765.295122* 0.0219 FIRE: 21 18:33:24 -1765.295321* 0.0211 FIRE: 22 18:33:24 -1765.295559* 0.0168 FIRE: 23 18:33:24 -1765.295770* 0.0092 FIRE: 24 18:33:24 -1765.295861* 0.0049 FIRE: 25 18:33:24 -1765.295871* 0.0047 FIRE: 26 18:33:24 -1765.295890* 0.0044 FIRE: 27 18:33:24 -1765.295915* 0.0039 FIRE: 28 18:33:24 -1765.295944* 0.0033 FIRE: 29 18:33:24 -1765.295971* 0.0027 FIRE: 30 18:33:24 -1765.295996* 0.0022 FIRE: 31 18:33:24 -1765.296015* 0.0016 FIRE: 32 18:33:24 -1765.296028* 0.0016 FIRE: 33 18:33:24 -1765.296037* 0.0021 FIRE: 34 18:33:24 -1765.296040* 0.0022 FIRE: 35 18:33:24 -1765.296041* 0.0022 FIRE: 36 18:33:24 -1765.296042* 0.0021 FIRE: 37 18:33:24 -1765.296043* 0.0020 FIRE: 38 18:33:24 -1765.296045* 0.0018 FIRE: 39 18:33:24 -1765.296047* 0.0016 FIRE: 40 18:33:24 -1765.296049* 0.0013 FIRE: 41 18:33:24 -1765.296051* 0.0011 FIRE: 42 18:33:24 -1765.296053* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271983 Iterations: 251 Function evaluations: 507 Current VFE: 1.2719828752315152 Energy of Supercell: -1770.1091651082336 Unrelaxed Cell Volume: 5904.837059546651 Current Relaxed Cell Volume: 5901.3052494787835 Current Relaxation Volume: 3.5318100678678093 Current Cell: [[1.80710259e+01 0.00000000e+00 0.00000000e+00] [4.40784579e-05 1.80710185e+01 0.00000000e+00] [3.95571925e-05 1.91063147e-05 1.80710189e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:30 -1765.296964* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271983 Iterations: 247 Function evaluations: 486 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:38 -1765.296964* 0.0008 FIRE: 1 18:33:38 -1765.296964* 0.0008 FIRE: 2 18:33:38 -1765.296965* 0.0006 FIRE: 3 18:33:38 -1765.296966* 0.0004 FIRE: 4 18:33:38 -1765.296967* 0.0002 FIRE: 5 18:33:38 -1765.296968* 0.0003 FIRE: 6 18:33:38 -1765.296968* 0.0004 FIRE: 7 18:33:38 -1765.296968* 0.0004 FIRE: 8 18:33:38 -1765.296969* 0.0004 FIRE: 9 18:33:38 -1765.296969* 0.0003 FIRE: 10 18:33:38 -1765.296970* 0.0002 FIRE: 11 18:33:39 -1765.296970* 0.0004 FIRE: 12 18:33:39 -1765.296970* 0.0004 FIRE: 13 18:33:39 -1765.296970* 0.0003 FIRE: 14 18:33:39 -1765.296970* 0.0003 FIRE: 15 18:33:39 -1765.296970* 0.0002 FIRE: 16 18:33:39 -1765.296970* 0.0002 FIRE: 17 18:33:39 -1765.296970* 0.0001 FIRE: 18 18:33:39 -1765.296970* 0.0001 FIRE: 19 18:33:39 -1765.296970* 0.0001 FIRE: 20 18:33:39 -1765.296970* 0.0001 Optimization terminated successfully. Current function value: 1.271977 Iterations: 327 Function evaluations: 654 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.271976901432481 Vacancy Formation Energy (unrelaxed): 1.3091774959877966 Unrelaxed Cell Volume: 5904.837059546651 Relaxed Cell Volume: 5901.3052494787835 Relaxation Volume: 3.5318100678678093 Relaxed Cell Vector: [18.07102078931691, 1.903863118217498e-07, 18.07102021329755, 2.94836129933051e-07, 9.20374053204129e-07, 18.07102222545565] Unrelaxed Cell Vector: [18.0746254324913, 0.0, 18.0746254324913, 0.0, 0.0, 18.0746254324913] Relaxed Cell: [[1.80710208e+01 0.00000000e+00 0.00000000e+00] [1.90386312e-07 1.80710202e+01 0.00000000e+00] [2.94836130e-07 9.20374053e-07 1.80710222e+01]] Unrelaxed Cell: [[18.07462543 0. 0. ] [ 0. 18.07462543 0. ] [ 0. 0. 18.07462543]] Supercell Size: 6 Unrelaxed Cell: [[21.68955052 0. 0. ] [ 0. 21.68955052 0. ] [ 0. 0. 21.68955052]] Unrelaxed Cell Vector: [21.68955051898956, 0.0, 21.68955051898956, 0.0, 0.0, 21.68955051898956] Unrelaxed Cell Energy: -3058.748637305334 Energy of Unrelaxed Cell With Vacancy: -3058.748637305334 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:48 -3053.899241* 0.1665 FIRE: 1 18:33:48 -3053.902685* 0.1554 FIRE: 2 18:33:48 -3053.908715* 0.1340 FIRE: 3 18:33:48 -3053.915876* 0.1041 FIRE: 4 18:33:48 -3053.922559* 0.0679 FIRE: 5 18:33:48 -3053.927489* 0.0345 FIRE: 6 18:33:48 -3053.930158* 0.0315 FIRE: 7 18:33:48 -3053.930965* 0.0367 FIRE: 8 18:33:48 -3053.931080* 0.0357 FIRE: 9 18:33:48 -3053.931301* 0.0337 FIRE: 10 18:33:48 -3053.931609* 0.0309 FIRE: 11 18:33:48 -3053.931980* 0.0271 FIRE: 12 18:33:48 -3053.932386* 0.0227 FIRE: 13 18:33:48 -3053.932795* 0.0176 FIRE: 14 18:33:48 -3053.933182* 0.0122 FIRE: 15 18:33:48 -3053.933555* 0.0102 FIRE: 16 18:33:48 -3053.933881* 0.0100 FIRE: 17 18:33:48 -3053.934134* 0.0094 FIRE: 18 18:33:48 -3053.934314* 0.0150 FIRE: 19 18:33:48 -3053.934458* 0.0197 FIRE: 20 18:33:48 -3053.934617* 0.0220 FIRE: 21 18:33:48 -3053.934830* 0.0211 FIRE: 22 18:33:48 -3053.935090* 0.0169 FIRE: 23 18:33:48 -3053.935334* 0.0093 FIRE: 24 18:33:48 -3053.935474* 0.0049 FIRE: 25 18:33:48 -3053.935475* 0.0095 FIRE: 26 18:33:48 -3053.935493* 0.0091 FIRE: 27 18:33:48 -3053.935526* 0.0082 FIRE: 28 18:33:48 -3053.935568* 0.0069 FIRE: 29 18:33:48 -3053.935613* 0.0053 FIRE: 30 18:33:48 -3053.935654* 0.0035 FIRE: 31 18:33:48 -3053.935687* 0.0016 FIRE: 32 18:33:48 -3053.935709* 0.0023 FIRE: 33 18:33:48 -3053.935726* 0.0030 FIRE: 34 18:33:48 -3053.935739* 0.0034 FIRE: 35 18:33:48 -3053.935754* 0.0032 FIRE: 36 18:33:48 -3053.935769* 0.0029 FIRE: 37 18:33:48 -3053.935782* 0.0019 FIRE: 38 18:33:48 -3053.935781* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272112 Iterations: 426 Function evaluations: 767 Current VFE: 1.272112053726687 Energy of Supercell: -3058.748637305334 Unrelaxed Cell Volume: 10203.558438896622 Current Relaxed Cell Volume: 10200.032848622546 Current Relaxation Volume: 3.525590274075512 Current Cell: [[ 2.16870519e+01 0.00000000e+00 0.00000000e+00] [-8.52976465e-07 2.16870511e+01 0.00000000e+00] [ 1.47850326e-06 -2.33722774e-08 2.16870534e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:10 -3053.936307* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272112 Iterations: 128 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:17 -3053.936307* 0.0010 FIRE: 1 18:34:17 -3053.936309* 0.0009 FIRE: 2 18:34:17 -3053.936312* 0.0009 FIRE: 3 18:34:17 -3053.936315* 0.0008 FIRE: 4 18:34:17 -3053.936319* 0.0006 FIRE: 5 18:34:17 -3053.936322* 0.0006 FIRE: 6 18:34:17 -3053.936324* 0.0005 FIRE: 7 18:34:17 -3053.936326* 0.0004 FIRE: 8 18:34:17 -3053.936327* 0.0003 FIRE: 9 18:34:17 -3053.936327* 0.0003 FIRE: 10 18:34:17 -3053.936327* 0.0003 FIRE: 11 18:34:17 -3053.936327* 0.0003 FIRE: 12 18:34:17 -3053.936328* 0.0002 FIRE: 13 18:34:17 -3053.936328* 0.0002 FIRE: 14 18:34:17 -3053.936328* 0.0002 FIRE: 15 18:34:18 -3053.936328* 0.0002 FIRE: 16 18:34:18 -3053.936328* 0.0002 FIRE: 17 18:34:18 -3053.936329* 0.0001 FIRE: 18 18:34:18 -3053.936329* 0.0001 FIRE: 19 18:34:18 -3053.936329* 0.0001 FIRE: 20 18:34:18 -3053.936329* 0.0001 Optimization terminated successfully. Current function value: 1.272090 Iterations: 188 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2720900515087123 Vacancy Formation Energy (unrelaxed): 1.3091774959693794 Unrelaxed Cell Volume: 10203.558438896622 Relaxed Cell Volume: 10200.032848622546 Relaxation Volume: 3.525590274075512 Relaxed Cell Vector: [21.687049137585632, -8.562958009785211e-07, 21.6870486896714, 1.4669382495959891e-06, -2.4024366115616356e-08, 21.687047636625724] Unrelaxed Cell Vector: [21.68955051898956, 0.0, 21.68955051898956, 0.0, 0.0, 21.68955051898956] Relaxed Cell: [[ 2.16870491e+01 0.00000000e+00 0.00000000e+00] [-8.56295801e-07 2.16870487e+01 0.00000000e+00] [ 1.46693825e-06 -2.40243661e-08 2.16870476e+01]] Unrelaxed Cell: [[21.68955052 0. 0. ] [ 0. 21.68955052 0. ] [ 0. 0. 21.68955052]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.309177495987683, 1.3091774959877966, 1.3091774959693794] Formation Energy By Size: [1.2717359184003953, 1.271976901432481, 1.2720900515087123] Relaxation Volume By Size: [3.5320901986933677, 3.5318100678678093, 3.525590274075512] [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: [1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, -1.49081599e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.27173592 1.2719769 ] Fitting Results: (array([ 1.27222974, -0.03160433]), 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: [3.5320902 3.53181007] Fitting Results: (array([3.53151616, 0.03673847]), 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: [1.3091775 1.3091775] Fitting Results: (array([1.30917750e+00, 5.46443937e-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: [1.2719769 1.27209005] Fitting Results: (array([ 1.27224548, -0.033572 ]), 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: [3.53181007 3.52559027] Fitting Results: (array([3.5170466 , 1.84543332]), 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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([1.30917750e+00, 1.37847365e-09]), array([1.04144449e-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: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.27223666, -0.03210471]), array([1.34300005e-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: [3.5320902 3.53181007 3.52559027] Fitting Results: (array([3.52515229, 0.49668584]), array([1.13475666e-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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, 2.92288932e-08, -9.66868727e-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: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.2722582 , -0.0421059 , 0.03472062]), 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: [3.5320902 3.53181007 3.52559027] Fitting Results: (array([ 3.50535596, 9.68985071, -31.91543884]), 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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, 1.60780758e-08, -1.86896323e-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: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.27225449, -0.03738339, 0.06711517]), 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: [3.5320902 3.53181007 3.52559027] Fitting Results: (array([ 3.50876064, 5.34888799, -61.69274075]), 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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, 1.17582613e-08, -4.98335852e-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: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.27225211, -0.03583213, 0.17895428]), 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: [3.5320902 3.53181007 3.52559027] Fitting Results: (array([ 3.51095416, 3.92295735, -164.49603725]), 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: [[1.3091774959879152, 1.3091774959440814], [1.3091774959686366], [1.309177495908665], [1.3091774959189793], [1.3091774959256235]] Formation Energy Fits By Size: [[1.2722297360890948, 1.2722454774376013], [1.2722366593075591], [1.2722581956132162], [1.2722544916853917], [1.272252105373814]] Relaxation Volume Fits By Size: [[3.531516160116402, 3.517046601283895], [3.5251522887597506], [3.5053559643463728], [3.5087606409880885], [3.5109541554596797]] [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" 1.3091774959440814 "source-unit" "eV" "source-std-uncert-value" 2.2002217974687793e-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" 3.61492508649826 "source-unit" "angstrom" } "host-b" { "source-value" 3.61492508649826 "source-unit" "angstrom" } "host-c" { "source-value" 3.61492508649826 "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" 3.5402183302154424 "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" 3.61492508649826 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61492508649826 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61492508649826 "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" 1.2722454774376013 "source-unit" "eV" "source-std-uncert-value" 2.541357091743138e-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" 3.61492508649826 "source-unit" "angstrom" } "host-b" { "source-value" 3.61492508649826 "source-unit" "angstrom" } "host-c" { "source-value" 3.61492508649826 "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" 3.5402183302154424 "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" 3.61492508649826 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61492508649826 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61492508649826 "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" 3.517046601283895 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012772031308781255 } "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" 3.61492508649826 "source-unit" "angstrom" } "host-b" { "source-value" 3.61492508649826 "source-unit" "angstrom" } "host-c" { "source-value" 3.61492508649826 "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" ] } } ]