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_Cai_Ye_AlCu__MO_942551040047_004 [3.6147281453] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45891258 0. 0. ] [ 0. 14.45891258 0. ] [ 0. 0. 14.45891258]] Unrelaxed Cell Vector: [14.4589125812, 0.0, 14.4589125812, 0.0, 0.0, 14.4589125812] Unrelaxed Cell Energy: -902.289322373 Energy of Unrelaxed Cell With Vacancy: -902.289322373 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:14:14 -897.456984 0.1608 FIRE: 1 21:14:14 -897.460189 0.1503 FIRE: 2 21:14:14 -897.465796 0.1300 FIRE: 3 21:14:14 -897.472440 0.1014 FIRE: 4 21:14:14 -897.478607 0.0670 FIRE: 5 21:14:14 -897.483098 0.0309 FIRE: 6 21:14:14 -897.485436 0.0313 FIRE: 7 21:14:14 -897.486017 0.0344 FIRE: 8 21:14:14 -897.486122 0.0335 FIRE: 9 21:14:14 -897.486324 0.0317 FIRE: 10 21:14:14 -897.486607 0.0291 FIRE: 11 21:14:14 -897.486948 0.0257 FIRE: 12 21:14:14 -897.487320 0.0216 FIRE: 13 21:14:14 -897.487696 0.0169 FIRE: 14 21:14:14 -897.488050 0.0137 FIRE: 15 21:14:14 -897.488389 0.0103 FIRE: 16 21:14:14 -897.488678 0.0091 FIRE: 17 21:14:14 -897.488886 0.0085 FIRE: 18 21:14:14 -897.489008 0.0137 FIRE: 19 21:14:14 -897.489070 0.0183 FIRE: 20 21:14:14 -897.489118 0.0206 FIRE: 21 21:14:14 -897.489132 0.0202 FIRE: 22 21:14:14 -897.489160 0.0196 FIRE: 23 21:14:14 -897.489198 0.0186 FIRE: 24 21:14:14 -897.489245 0.0173 FIRE: 25 21:14:14 -897.489298 0.0157 FIRE: 26 21:14:14 -897.489352 0.0139 FIRE: 27 21:14:14 -897.489405 0.0118 FIRE: 28 21:14:14 -897.489457 0.0094 FIRE: 29 21:14:14 -897.489503 0.0065 FIRE: 30 21:14:14 -897.489537 0.0033 FIRE: 31 21:14:14 -897.489554 0.0032 FIRE: 32 21:14:14 -897.489554 0.0039 FIRE: 33 21:14:14 -897.489555 0.0039 FIRE: 34 21:14:14 -897.489557 0.0038 FIRE: 35 21:14:14 -897.489560 0.0037 FIRE: 36 21:14:14 -897.489563 0.0035 FIRE: 37 21:14:14 -897.489567 0.0033 FIRE: 38 21:14:14 -897.489572 0.0031 FIRE: 39 21:14:14 -897.489576 0.0028 FIRE: 40 21:14:14 -897.489581 0.0025 FIRE: 41 21:14:14 -897.489587 0.0021 FIRE: 42 21:14:14 -897.489592 0.0017 FIRE: 43 21:14:14 -897.489597 0.0014 FIRE: 44 21:14:14 -897.489602 0.0015 FIRE: 45 21:14:14 -897.489605 0.0015 FIRE: 46 21:14:14 -897.489608 0.0020 FIRE: 47 21:14:14 -897.489611 0.0023 FIRE: 48 21:14:14 -897.489615 0.0024 FIRE: 49 21:14:14 -897.489618 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274231 Iterations: 437 Function evaluations: 773 Current VFE: 1.27423106006 Energy of Supercell: -902.289322373 Unrelaxed Cell Volume: 3022.78247688 Current Relaxed Cell Volume: 3020.28360198 Current Relaxation Volume: 2.49887490072 Current Cell: [[1.44549287e+01 0.00000000e+00 0.00000000e+00] [2.93747446e-05 1.44549283e+01 0.00000000e+00] [1.17453841e-05 2.38128589e-05 1.44549246e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:14:23 -897.490524 0.0028 FIRE: 1 21:14:23 -897.490525 0.0026 FIRE: 2 21:14:23 -897.490527 0.0022 FIRE: 3 21:14:23 -897.490529 0.0015 FIRE: 4 21:14:23 -897.490530 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274225 Iterations: 281 Function evaluations: 532 Current VFE: 1.27422463431 Energy of Supercell: -902.289322373 Unrelaxed Cell Volume: 3022.78247688 Current Relaxed Cell Volume: 3020.27799433 Current Relaxation Volume: 2.5044825567 Current Cell: [[1.44549179e+01 0.00000000e+00 0.00000000e+00] [3.63653703e-06 1.44549174e+01 0.00000000e+00] [2.13179443e-05 4.13798206e-06 1.44549193e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:14:29 -897.490530 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274225 Iterations: 169 Function evaluations: 362 Step Time Energy fmax FIRE: 0 21:14:34 -897.490530 0.0008 FIRE: 1 21:14:34 -897.490530 0.0007 FIRE: 2 21:14:34 -897.490530 0.0007 FIRE: 3 21:14:34 -897.490531 0.0005 FIRE: 4 21:14:34 -897.490531 0.0004 FIRE: 5 21:14:34 -897.490531 0.0002 FIRE: 6 21:14:34 -897.490531 0.0001 FIRE: 7 21:14:34 -897.490531 0.0001 FIRE: 8 21:14:34 -897.490531 0.0002 FIRE: 9 21:14:34 -897.490531 0.0003 FIRE: 10 21:14:34 -897.490531 0.0003 FIRE: 11 21:14:34 -897.490531 0.0003 FIRE: 12 21:14:34 -897.490531 0.0002 FIRE: 13 21:14:34 -897.490531 0.0002 FIRE: 14 21:14:34 -897.490531 0.0002 FIRE: 15 21:14:34 -897.490531 0.0002 FIRE: 16 21:14:34 -897.490531 0.0001 FIRE: 17 21:14:34 -897.490531 0.0001 FIRE: 18 21:14:34 -897.490531 0.0000 FIRE: 19 21:14:34 -897.490531 0.0000 Optimization terminated successfully. Current function value: 1.274223 Iterations: 227 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.27422347163 Vacancy Formation Energy (unrelaxed): 1.30777077866 Unrelaxed Cell Volume: 3022.78247688 Relaxed Cell Volume: 3020.27799433 Relaxation Volume: 2.5044825567 Relaxed Cell Vector: [14.454912021582075, 5.5810582755616576e-06, 14.454912201201417, 2.021936090550104e-07, 5.467533978255608e-06, 14.454912220319478] Unrelaxed Cell Vector: [14.4589125812, 0.0, 14.4589125812, 0.0, 0.0, 14.4589125812] Relaxed Cell: [[1.44549120e+01 0.00000000e+00 0.00000000e+00] [5.58105828e-06 1.44549122e+01 0.00000000e+00] [2.02193609e-07 5.46753398e-06 1.44549122e+01]] Unrelaxed Cell: [[14.45891258 0. 0. ] [ 0. 14.45891258 0. ] [ 0. 0. 14.45891258]] Supercell Size: 5 Unrelaxed Cell: [[18.07364073 0. 0. ] [ 0. 18.07364073 0. ] [ 0. 0. 18.07364073]] Unrelaxed Cell Vector: [18.0736407265, 0.0, 18.0736407265, 0.0, 0.0, 18.0736407265] Unrelaxed Cell Energy: -1762.28383276 Energy of Unrelaxed Cell With Vacancy: -1762.28383276 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:14:40 -1757.451494 0.1608 FIRE: 1 21:14:40 -1757.454700 0.1503 FIRE: 2 21:14:40 -1757.460307 0.1300 FIRE: 3 21:14:40 -1757.466951 0.1014 FIRE: 4 21:14:40 -1757.473118 0.0670 FIRE: 5 21:14:40 -1757.477609 0.0309 FIRE: 6 21:14:40 -1757.479946 0.0313 FIRE: 7 21:14:40 -1757.480528 0.0344 FIRE: 8 21:14:40 -1757.480633 0.0335 FIRE: 9 21:14:40 -1757.480835 0.0317 FIRE: 10 21:14:40 -1757.481118 0.0291 FIRE: 11 21:14:40 -1757.481459 0.0257 FIRE: 12 21:14:40 -1757.481832 0.0216 FIRE: 13 21:14:40 -1757.482209 0.0169 FIRE: 14 21:14:40 -1757.482565 0.0138 FIRE: 15 21:14:40 -1757.482907 0.0103 FIRE: 16 21:14:40 -1757.483202 0.0092 FIRE: 17 21:14:40 -1757.483421 0.0086 FIRE: 18 21:14:40 -1757.483563 0.0137 FIRE: 19 21:14:40 -1757.483660 0.0183 FIRE: 20 21:14:40 -1757.483761 0.0208 FIRE: 21 21:14:40 -1757.483909 0.0204 FIRE: 22 21:14:40 -1757.484105 0.0168 FIRE: 23 21:14:40 -1757.484293 0.0100 FIRE: 24 21:14:40 -1757.484383 0.0044 FIRE: 25 21:14:40 -1757.484392 0.0043 FIRE: 26 21:14:40 -1757.484409 0.0041 FIRE: 27 21:14:40 -1757.484431 0.0038 FIRE: 28 21:14:40 -1757.484457 0.0033 FIRE: 29 21:14:40 -1757.484483 0.0028 FIRE: 30 21:14:40 -1757.484506 0.0022 FIRE: 31 21:14:40 -1757.484525 0.0017 FIRE: 32 21:14:40 -1757.484540 0.0015 FIRE: 33 21:14:40 -1757.484549 0.0017 FIRE: 34 21:14:40 -1757.484553 0.0018 FIRE: 35 21:14:40 -1757.484553 0.0018 FIRE: 36 21:14:40 -1757.484554 0.0017 FIRE: 37 21:14:40 -1757.484555 0.0016 FIRE: 38 21:14:40 -1757.484557 0.0015 FIRE: 39 21:14:40 -1757.484558 0.0013 FIRE: 40 21:14:40 -1757.484560 0.0011 FIRE: 41 21:14:40 -1757.484562 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274237 Iterations: 255 Function evaluations: 504 Current VFE: 1.27423678015 Energy of Supercell: -1762.28383276 Unrelaxed Cell Volume: 5903.87202516 Current Relaxed Cell Volume: 5901.36368476 Current Relaxation Volume: 2.50834040824 Current Cell: [[1.80710817e+01 0.00000000e+00 0.00000000e+00] [3.28987361e-05 1.80710814e+01 0.00000000e+00] [6.02298313e-05 3.97398543e-05 1.80710791e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:14:53 -1757.485028 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274237 Iterations: 289 Function evaluations: 528 Step Time Energy fmax FIRE: 0 21:15:05 -1757.485028 0.0010 FIRE: 1 21:15:05 -1757.485029 0.0009 FIRE: 2 21:15:05 -1757.485030 0.0007 FIRE: 3 21:15:05 -1757.485031 0.0004 FIRE: 4 21:15:05 -1757.485032 0.0003 FIRE: 5 21:15:05 -1757.485033 0.0004 FIRE: 6 21:15:05 -1757.485033 0.0004 FIRE: 7 21:15:05 -1757.485034 0.0005 FIRE: 8 21:15:05 -1757.485034 0.0005 FIRE: 9 21:15:05 -1757.485034 0.0003 FIRE: 10 21:15:05 -1757.485035 0.0003 FIRE: 11 21:15:05 -1757.485035 0.0003 FIRE: 12 21:15:05 -1757.485035 0.0003 FIRE: 13 21:15:05 -1757.485035 0.0003 FIRE: 14 21:15:05 -1757.485035 0.0002 FIRE: 15 21:15:05 -1757.485035 0.0002 FIRE: 16 21:15:05 -1757.485035 0.0002 FIRE: 17 21:15:05 -1757.485035 0.0001 FIRE: 18 21:15:05 -1757.485035 0.0001 FIRE: 19 21:15:05 -1757.485035 0.0001 Optimization terminated successfully. Current function value: 1.274230 Iterations: 293 Function evaluations: 597 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.27422998192 Vacancy Formation Energy (unrelaxed): 1.30777077866 Unrelaxed Cell Volume: 5903.87202516 Relaxed Cell Volume: 5901.36368476 Relaxation Volume: 2.50834040824 Relaxed Cell Vector: [18.071083020185423, 1.0171989565113345e-06, 18.071083310514098, 6.196236177392822e-07, -3.468655730455898e-06, 18.071081812986307] Unrelaxed Cell Vector: [18.0736407265, 0.0, 18.0736407265, 0.0, 0.0, 18.0736407265] Relaxed Cell: [[ 1.80710830e+01 0.00000000e+00 0.00000000e+00] [ 1.01719896e-06 1.80710833e+01 0.00000000e+00] [ 6.19623618e-07 -3.46865573e-06 1.80710818e+01]] Unrelaxed Cell: [[18.07364073 0. 0. ] [ 0. 18.07364073 0. ] [ 0. 0. 18.07364073]] Supercell Size: 6 Unrelaxed Cell: [[21.68836887 0. 0. ] [ 0. 21.68836887 0. ] [ 0. 0. 21.68836887]] Unrelaxed Cell Vector: [21.6883688718, 0.0, 21.6883688718, 0.0, 0.0, 21.6883688718] Unrelaxed Cell Energy: -3045.22646301 Energy of Unrelaxed Cell With Vacancy: -3045.22646301 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:15:19 -3040.394125 0.1608 FIRE: 1 21:15:19 -3040.397330 0.1503 FIRE: 2 21:15:19 -3040.402937 0.1300 FIRE: 3 21:15:19 -3040.409581 0.1014 FIRE: 4 21:15:19 -3040.415748 0.0670 FIRE: 5 21:15:19 -3040.420239 0.0309 FIRE: 6 21:15:19 -3040.422576 0.0313 FIRE: 7 21:15:19 -3040.423158 0.0344 FIRE: 8 21:15:19 -3040.423263 0.0335 FIRE: 9 21:15:19 -3040.423466 0.0317 FIRE: 10 21:15:19 -3040.423749 0.0291 FIRE: 11 21:15:19 -3040.424090 0.0257 FIRE: 12 21:15:19 -3040.424463 0.0216 FIRE: 13 21:15:19 -3040.424840 0.0169 FIRE: 14 21:15:19 -3040.425195 0.0138 FIRE: 15 21:15:19 -3040.425537 0.0103 FIRE: 16 21:15:19 -3040.425832 0.0092 FIRE: 17 21:15:19 -3040.426052 0.0086 FIRE: 18 21:15:19 -3040.426195 0.0137 FIRE: 19 21:15:19 -3040.426292 0.0183 FIRE: 20 21:15:19 -3040.426397 0.0208 FIRE: 21 21:15:19 -3040.426550 0.0204 FIRE: 22 21:15:19 -3040.426757 0.0168 FIRE: 23 21:15:19 -3040.426965 0.0100 FIRE: 24 21:15:19 -3040.427090 0.0044 FIRE: 25 21:15:19 -3040.427083 0.0081 FIRE: 26 21:15:19 -3040.427099 0.0077 FIRE: 27 21:15:19 -3040.427128 0.0070 FIRE: 28 21:15:19 -3040.427165 0.0059 FIRE: 29 21:15:19 -3040.427205 0.0046 FIRE: 30 21:15:19 -3040.427242 0.0032 FIRE: 31 21:15:19 -3040.427273 0.0017 FIRE: 32 21:15:19 -3040.427294 0.0022 FIRE: 33 21:15:19 -3040.427311 0.0028 FIRE: 34 21:15:19 -3040.427324 0.0031 FIRE: 35 21:15:19 -3040.427336 0.0030 FIRE: 36 21:15:19 -3040.427350 0.0023 FIRE: 37 21:15:19 -3040.427360 0.0015 FIRE: 38 21:15:19 -3040.427359 0.0010 FIRE: 39 21:15:19 -3040.427360 0.0010 FIRE: 40 21:15:19 -3040.427361 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274266 Iterations: 226 Function evaluations: 467 Current VFE: 1.27426595359 Energy of Supercell: -3045.22646301 Unrelaxed Cell Volume: 10201.8908595 Current Relaxed Cell Volume: 10199.3914991 Current Relaxation Volume: 2.49936036434 Current Cell: [[2.16865981e+01 0.00000000e+00 0.00000000e+00] [2.97611424e-05 2.16865977e+01 0.00000000e+00] [6.88468672e-05 5.66602154e-05 2.16865969e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:15:36 -3040.427629 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274266 Iterations: 266 Function evaluations: 497 Step Time Energy fmax FIRE: 0 21:15:53 -3040.427629 0.0010 FIRE: 1 21:15:53 -3040.427631 0.0009 FIRE: 2 21:15:53 -3040.427633 0.0009 FIRE: 3 21:15:53 -3040.427636 0.0008 FIRE: 4 21:15:53 -3040.427639 0.0006 FIRE: 5 21:15:53 -3040.427642 0.0005 FIRE: 6 21:15:53 -3040.427644 0.0004 FIRE: 7 21:15:53 -3040.427645 0.0003 FIRE: 8 21:15:53 -3040.427646 0.0002 FIRE: 9 21:15:53 -3040.427646 0.0003 FIRE: 10 21:15:53 -3040.427646 0.0002 FIRE: 11 21:15:53 -3040.427646 0.0002 FIRE: 12 21:15:53 -3040.427646 0.0002 FIRE: 13 21:15:53 -3040.427646 0.0002 FIRE: 14 21:15:53 -3040.427647 0.0002 FIRE: 15 21:15:53 -3040.427647 0.0002 FIRE: 16 21:15:53 -3040.427647 0.0001 FIRE: 17 21:15:53 -3040.427647 0.0001 FIRE: 18 21:15:53 -3040.427647 0.0001 FIRE: 19 21:15:53 -3040.427647 0.0001 Optimization terminated successfully. Current function value: 1.274248 Iterations: 301 Function evaluations: 623 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.27424801934 Vacancy Formation Energy (unrelaxed): 1.30777077867 Unrelaxed Cell Volume: 10201.8908595 Relaxed Cell Volume: 10199.3914991 Relaxation Volume: 2.49936036434 Relaxed Cell Vector: [21.68659314036757, 2.670040853257324e-06, 21.686594166322386, 2.0064678305727833e-06, -1.3976298580521991e-06, 21.68659189181075] Unrelaxed Cell Vector: [21.6883688718, 0.0, 21.6883688718, 0.0, 0.0, 21.6883688718] Relaxed Cell: [[ 2.16865931e+01 0.00000000e+00 0.00000000e+00] [ 2.67004085e-06 2.16865942e+01 0.00000000e+00] [ 2.00646783e-06 -1.39762986e-06 2.16865919e+01]] Unrelaxed Cell: [[21.68836887 0. 0. ] [ 0. 21.68836887 0. ] [ 0. 0. 21.68836887]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3077707786607107, 1.3077707786628707, 1.3077707786719657] Formation Energy By Size: [1.274223471632581, 1.2742299819205982, 1.274248019343304] Relaxation Volume By Size: [2.5044825566960753, 2.508340408238837, 2.4993603643360984] [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: [1.30777078 1.30777078] Fitting Results: (array([ 1.30777078e+00, -2.83296164e-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: [1.27422347 1.27422998] Fitting Results: (array([ 1.27423681e+00, -8.53808265e-04]), 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: [2.50448256 2.50834041] Fitting Results: (array([ 2.51238799, -0.50594774]), 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: [1.30777078 1.30777078] Fitting Results: (array([ 1.30777078e+00, -2.69849203e-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: [1.27422998 1.27424802] Fitting Results: (array([ 1.2742728 , -0.00535176]), 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: [2.50834041 2.49936036] Fitting Results: (array([2.48702514, 2.66440863]), 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: [1.30777078 1.30777078 1.30777078] Fitting Results: (array([ 1.30777078e+00, -8.97447112e-10]), array([2.02346057e-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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.27425264, -0.00199763]), array([7.01782046e-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: [2.50448256 2.50834041 2.49936036] Fitting Results: (array([2.50123313, 0.30026734]), array([3.48648901e-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: [1.30777078 1.30777078 1.30777078] Fitting Results: (array([ 1.30777078e+00, -1.31735650e-08, 4.26183688e-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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.27430187, -0.02485966, 0.07936894]), 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: [2.50448256 2.50834041 2.49936036] Fitting Results: (array([ 2.4665333 , 16.41443319, -55.94272285]), 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: [1.30777078 1.30777078 1.30777078] Fitting Results: (array([ 1.30777078e+00, -7.37684856e-09, 8.23815707e-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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.2742934 , -0.01406433, 0.15342065]), 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: [2.50448256 2.50834041 2.49936036] Fitting Results: (array([ 2.47250116, 8.80541125, -108.13762941]), 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: [1.30777078 1.30777078 1.30777078] Fitting Results: (array([ 1.30777078e+00, -5.47272818e-09, 2.19660235e-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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.27428795, -0.01051826, 0.40907713]), 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: [2.50448256 2.50834041 2.49936036] Fitting Results: (array([ 2.47634604, 6.30598008, -288.33556915]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.3077707786651362, 1.3077707786844588]) list([1.3077707786736348]) list([1.3077707787000705]) list([1.3077707786955242]) list([1.307770778692594])] Formation Energy Fits By Size: [list([1.2742368123867138, 1.274272796022845]) list([1.2742526383862438]) list([1.274301868894421]) list([1.27429340197108]) list([1.2742879470275312])] Relaxation Volume Fits By Size: [list([2.51238799018534, 2.4870251391949747]) list([2.5012331289481056]) list([2.4665332993219637]) list([2.4725011596647546]) list([2.476346044041135])] [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" 1.3077707786844588 "source-unit" "eV" "source-std-uncert-value" 1.7934242805501953e-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" 3.6147281453 "source-unit" "angstrom" } "host-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "host-c" { "source-value" 3.6147281453 "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" 3.5245676655212934 "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" 3.6147281453 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6147281453 "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" 1.274272796022845 "source-unit" "eV" "source-std-uncert-value" 3.41594632082771e-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" 3.6147281453 "source-unit" "angstrom" } "host-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "host-c" { "source-value" 3.6147281453 "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" 3.5245676655212934 "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" 3.6147281453 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6147281453 "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" 2.4870251391949747 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02146006410529273 } "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" 3.6147281453 "source-unit" "angstrom" } "host-b" { "source-value" 3.6147281453 "source-unit" "angstrom" } "host-c" { "source-value" 3.6147281453 "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" ] } } ]