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_Mendelev_Sordelet_CuZr__MO_120596890176_004 [3.6390851438] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55634058 0. 0. ] [ 0. 14.55634058 0. ] [ 0. 0. 14.55634058]] Unrelaxed Cell Vector: [14.5563405752, 0.0, 14.5563405752, 0.0, 0.0, 14.5563405752] Unrelaxed Cell Energy: -840.477755396 Energy of Unrelaxed Cell With Vacancy: -840.477755396 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:11 -836.129705 0.0884 FIRE: 1 03:13:11 -836.130845 0.0836 FIRE: 2 03:13:11 -836.132918 0.0744 FIRE: 3 03:13:11 -836.135557 0.0613 FIRE: 4 03:13:11 -836.138311 0.0452 FIRE: 5 03:13:11 -836.140747 0.0272 FIRE: 6 03:13:11 -836.142552 0.0166 FIRE: 7 03:13:11 -836.143611 0.0125 FIRE: 8 03:13:11 -836.144050 0.0200 FIRE: 9 03:13:11 -836.144086 0.0195 FIRE: 10 03:13:11 -836.144156 0.0185 FIRE: 11 03:13:11 -836.144255 0.0171 FIRE: 12 03:13:11 -836.144376 0.0152 FIRE: 13 03:13:11 -836.144512 0.0130 FIRE: 14 03:13:11 -836.144654 0.0105 FIRE: 15 03:13:11 -836.144793 0.0078 FIRE: 16 03:13:11 -836.144934 0.0068 FIRE: 17 03:13:11 -836.145066 0.0057 FIRE: 18 03:13:11 -836.145175 0.0043 FIRE: 19 03:13:11 -836.145250 0.0062 FIRE: 20 03:13:11 -836.145290 0.0088 FIRE: 21 03:13:11 -836.145303 0.0102 FIRE: 22 03:13:11 -836.145306 0.0100 FIRE: 23 03:13:11 -836.145313 0.0097 FIRE: 24 03:13:11 -836.145323 0.0092 FIRE: 25 03:13:11 -836.145335 0.0086 FIRE: 26 03:13:11 -836.145348 0.0079 FIRE: 27 03:13:11 -836.145363 0.0070 FIRE: 28 03:13:11 -836.145377 0.0061 FIRE: 29 03:13:11 -836.145391 0.0050 FIRE: 30 03:13:11 -836.145405 0.0036 FIRE: 31 03:13:11 -836.145417 0.0021 FIRE: 32 03:13:11 -836.145424 0.0012 FIRE: 33 03:13:11 -836.145425 0.0013 FIRE: 34 03:13:11 -836.145425 0.0012 FIRE: 35 03:13:11 -836.145426 0.0012 FIRE: 36 03:13:11 -836.145426 0.0012 FIRE: 37 03:13:11 -836.145427 0.0011 FIRE: 38 03:13:11 -836.145427 0.0011 FIRE: 39 03:13:11 -836.145428 0.0010 FIRE: 40 03:13:11 -836.145429 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047344 Iterations: 275 Function evaluations: 523 Current VFE: 1.04734427838 Energy of Supercell: -840.477755396 Unrelaxed Cell Volume: 3084.30007698 Current Relaxed Cell Volume: 3080.72335567 Current Relaxation Volume: 3.57672130617 Current Cell: [[1.45507119e+01 0.00000000e+00 0.00000000e+00] [9.44784599e-05 1.45507120e+01 0.00000000e+00] [3.71952485e-05 1.40784765e-05 1.45507109e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:19 -836.147295 0.0014 FIRE: 1 03:13:19 -836.147295 0.0013 FIRE: 2 03:13:19 -836.147296 0.0011 FIRE: 3 03:13:19 -836.147298 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047341 Iterations: 230 Function evaluations: 446 Current VFE: 1.04734148607 Energy of Supercell: -840.477755396 Unrelaxed Cell Volume: 3084.30007698 Current Relaxed Cell Volume: 3080.72242684 Current Relaxation Volume: 3.57765013897 Current Cell: [[ 1.45507113e+01 0.00000000e+00 0.00000000e+00] [ 2.86827514e-06 1.45507091e+01 0.00000000e+00] [-6.90536354e-07 2.12687769e-05 1.45507101e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:25 -836.147298 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047341 Iterations: 170 Function evaluations: 370 Step Time Energy fmax FIRE: 0 03:13:29 -836.147298 0.0008 FIRE: 1 03:13:29 -836.147298 0.0008 FIRE: 2 03:13:29 -836.147299 0.0007 FIRE: 3 03:13:29 -836.147299 0.0006 FIRE: 4 03:13:29 -836.147300 0.0005 FIRE: 5 03:13:29 -836.147301 0.0004 FIRE: 6 03:13:29 -836.147302 0.0003 FIRE: 7 03:13:29 -836.147303 0.0003 FIRE: 8 03:13:29 -836.147303 0.0003 FIRE: 9 03:13:29 -836.147304 0.0003 FIRE: 10 03:13:29 -836.147304 0.0002 FIRE: 11 03:13:29 -836.147304 0.0002 FIRE: 12 03:13:29 -836.147304 0.0002 FIRE: 13 03:13:29 -836.147304 0.0002 FIRE: 14 03:13:29 -836.147304 0.0002 FIRE: 15 03:13:29 -836.147304 0.0001 FIRE: 16 03:13:29 -836.147304 0.0001 FIRE: 17 03:13:29 -836.147304 0.0001 FIRE: 18 03:13:29 -836.147304 0.0001 FIRE: 19 03:13:29 -836.147304 0.0000 Optimization terminated successfully. Current function value: 1.047335 Iterations: 232 Function evaluations: 505 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.04733538137 Vacancy Formation Energy (unrelaxed): 1.06493406716 Unrelaxed Cell Volume: 3084.30007698 Relaxed Cell Volume: 3080.72242684 Relaxation Volume: 3.57765013897 Relaxed Cell Vector: [14.550707302003008, 3.2700007596451942e-06, 14.55070610613659, -9.809628023871e-07, 1.0353180348853759e-07, 14.550705135565433] Unrelaxed Cell Vector: [14.5563405752, 0.0, 14.5563405752, 0.0, 0.0, 14.5563405752] Relaxed Cell: [[ 1.45507073e+01 0.00000000e+00 0.00000000e+00] [ 3.27000076e-06 1.45507061e+01 0.00000000e+00] [-9.80962802e-07 1.03531803e-07 1.45507051e+01]] Unrelaxed Cell: [[14.55634058 0. 0. ] [ 0. 14.55634058 0. ] [ 0. 0. 14.55634058]] Supercell Size: 5 Unrelaxed Cell: [[18.19542572 0. 0. ] [ 0. 18.19542572 0. ] [ 0. 0. 18.19542572]] Unrelaxed Cell Vector: [18.195425719, 0.0, 18.195425719, 0.0, 0.0, 18.195425719] Unrelaxed Cell Energy: -1641.55811601 Energy of Unrelaxed Cell With Vacancy: -1641.55811601 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:36 -1637.210066 0.0884 FIRE: 1 03:13:36 -1637.211206 0.0836 FIRE: 2 03:13:36 -1637.213279 0.0744 FIRE: 3 03:13:36 -1637.215919 0.0613 FIRE: 4 03:13:36 -1637.218676 0.0452 FIRE: 5 03:13:36 -1637.221119 0.0273 FIRE: 6 03:13:36 -1637.222935 0.0166 FIRE: 7 03:13:36 -1637.224013 0.0126 FIRE: 8 03:13:36 -1637.224483 0.0199 FIRE: 9 03:13:36 -1637.224478 0.0279 FIRE: 10 03:13:36 -1637.224536 0.0273 FIRE: 11 03:13:36 -1637.224648 0.0259 FIRE: 12 03:13:36 -1637.224805 0.0240 FIRE: 13 03:13:36 -1637.224994 0.0214 FIRE: 14 03:13:36 -1637.225201 0.0183 FIRE: 15 03:13:36 -1637.225410 0.0149 FIRE: 16 03:13:36 -1637.225607 0.0112 FIRE: 17 03:13:36 -1637.225795 0.0068 FIRE: 18 03:13:36 -1637.225952 0.0037 FIRE: 19 03:13:36 -1637.226057 0.0030 FIRE: 20 03:13:36 -1637.226102 0.0073 FIRE: 21 03:13:36 -1637.226100 0.0106 FIRE: 22 03:13:36 -1637.226105 0.0104 FIRE: 23 03:13:36 -1637.226114 0.0101 FIRE: 24 03:13:36 -1637.226127 0.0097 FIRE: 25 03:13:36 -1637.226143 0.0091 FIRE: 26 03:13:36 -1637.226162 0.0083 FIRE: 27 03:13:36 -1637.226182 0.0075 FIRE: 28 03:13:36 -1637.226203 0.0066 FIRE: 29 03:13:36 -1637.226225 0.0054 FIRE: 30 03:13:36 -1637.226247 0.0041 FIRE: 31 03:13:36 -1637.226267 0.0026 FIRE: 32 03:13:36 -1637.226283 0.0014 FIRE: 33 03:13:36 -1637.226294 0.0014 FIRE: 34 03:13:36 -1637.226299 0.0023 FIRE: 35 03:13:36 -1637.226303 0.0033 FIRE: 36 03:13:36 -1637.226303 0.0032 FIRE: 37 03:13:36 -1637.226305 0.0031 FIRE: 38 03:13:36 -1637.226307 0.0030 FIRE: 39 03:13:36 -1637.226309 0.0027 FIRE: 40 03:13:36 -1637.226312 0.0025 FIRE: 41 03:13:36 -1637.226316 0.0022 FIRE: 42 03:13:36 -1637.226319 0.0018 FIRE: 43 03:13:36 -1637.226322 0.0014 FIRE: 44 03:13:36 -1637.226326 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047719 Iterations: 327 Function evaluations: 611 Current VFE: 1.047718553 Energy of Supercell: -1641.55811601 Unrelaxed Cell Volume: 6024.02358784 Current Relaxed Cell Volume: 6020.44514274 Current Relaxation Volume: 3.57844509942 Current Cell: [[1.81918220e+01 0.00000000e+00 0.00000000e+00] [3.68682931e-05 1.81918218e+01 0.00000000e+00] [4.26509964e-05 3.38282811e-05 1.81918226e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:52 -1637.227281 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047719 Iterations: 216 Function evaluations: 432 Step Time Energy fmax FIRE: 0 03:14:02 -1637.227281 0.0010 FIRE: 1 03:14:02 -1637.227282 0.0009 FIRE: 2 03:14:02 -1637.227283 0.0009 FIRE: 3 03:14:02 -1637.227285 0.0008 FIRE: 4 03:14:02 -1637.227286 0.0007 FIRE: 5 03:14:02 -1637.227288 0.0005 FIRE: 6 03:14:02 -1637.227290 0.0004 FIRE: 7 03:14:02 -1637.227292 0.0004 FIRE: 8 03:14:03 -1637.227293 0.0004 FIRE: 9 03:14:03 -1637.227295 0.0004 FIRE: 10 03:14:03 -1637.227296 0.0004 FIRE: 11 03:14:03 -1637.227297 0.0003 FIRE: 12 03:14:03 -1637.227297 0.0001 FIRE: 13 03:14:03 -1637.227297 0.0001 FIRE: 14 03:14:03 -1637.227297 0.0001 FIRE: 15 03:14:03 -1637.227297 0.0001 FIRE: 16 03:14:03 -1637.227297 0.0001 FIRE: 17 03:14:03 -1637.227297 0.0001 FIRE: 18 03:14:03 -1637.227297 0.0001 FIRE: 19 03:14:03 -1637.227297 0.0001 Optimization terminated successfully. Current function value: 1.047703 Iterations: 281 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.04770252346 Vacancy Formation Energy (unrelaxed): 1.06493406717 Unrelaxed Cell Volume: 6024.02358784 Relaxed Cell Volume: 6020.44514274 Relaxation Volume: 3.57844509942 Relaxed Cell Vector: [18.191821279060882, 1.7424826873368964e-06, 18.191822869695468, -7.447147179123041e-07, -7.251268302935484e-08, 18.191821934430777] Unrelaxed Cell Vector: [18.195425719, 0.0, 18.195425719, 0.0, 0.0, 18.195425719] Relaxed Cell: [[ 1.81918213e+01 0.00000000e+00 0.00000000e+00] [ 1.74248269e-06 1.81918229e+01 0.00000000e+00] [-7.44714718e-07 -7.25126830e-08 1.81918219e+01]] Unrelaxed Cell: [[18.19542572 0. 0. ] [ 0. 18.19542572 0. ] [ 0. 0. 18.19542572]] Supercell Size: 6 Unrelaxed Cell: [[21.83451086 0. 0. ] [ 0. 21.83451086 0. ] [ 0. 0. 21.83451086]] Unrelaxed Cell Vector: [21.834510862800002, 0.0, 21.834510862800002, 0.0, 0.0, 21.834510862800002] Unrelaxed Cell Energy: -2836.61242446 Energy of Unrelaxed Cell With Vacancy: -2836.61242446 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:14:17 -2832.264374 0.0884 FIRE: 1 03:14:17 -2832.265514 0.0836 FIRE: 2 03:14:17 -2832.267588 0.0744 FIRE: 3 03:14:17 -2832.270228 0.0613 FIRE: 4 03:14:17 -2832.272985 0.0452 FIRE: 5 03:14:17 -2832.275428 0.0273 FIRE: 6 03:14:17 -2832.277245 0.0166 FIRE: 7 03:14:17 -2832.278324 0.0126 FIRE: 8 03:14:17 -2832.278798 0.0199 FIRE: 9 03:14:17 -2832.278800 0.0279 FIRE: 10 03:14:17 -2832.278859 0.0273 FIRE: 11 03:14:17 -2832.278972 0.0259 FIRE: 12 03:14:17 -2832.279130 0.0240 FIRE: 13 03:14:17 -2832.279321 0.0214 FIRE: 14 03:14:17 -2832.279530 0.0183 FIRE: 15 03:14:17 -2832.279742 0.0149 FIRE: 16 03:14:17 -2832.279943 0.0112 FIRE: 17 03:14:17 -2832.280136 0.0068 FIRE: 18 03:14:17 -2832.280300 0.0038 FIRE: 19 03:14:17 -2832.280416 0.0030 FIRE: 20 03:14:17 -2832.280477 0.0073 FIRE: 21 03:14:17 -2832.280498 0.0106 FIRE: 22 03:14:17 -2832.280503 0.0105 FIRE: 23 03:14:17 -2832.280513 0.0102 FIRE: 24 03:14:17 -2832.280528 0.0097 FIRE: 25 03:14:17 -2832.280547 0.0091 FIRE: 26 03:14:17 -2832.280569 0.0084 FIRE: 27 03:14:17 -2832.280593 0.0075 FIRE: 28 03:14:17 -2832.280618 0.0066 FIRE: 29 03:14:17 -2832.280646 0.0055 FIRE: 30 03:14:17 -2832.280675 0.0042 FIRE: 31 03:14:17 -2832.280704 0.0027 FIRE: 32 03:14:17 -2832.280730 0.0015 FIRE: 33 03:14:17 -2832.280754 0.0015 FIRE: 34 03:14:17 -2832.280775 0.0021 FIRE: 35 03:14:17 -2832.280795 0.0032 FIRE: 36 03:14:17 -2832.280817 0.0037 FIRE: 37 03:14:17 -2832.280843 0.0036 FIRE: 38 03:14:17 -2832.280871 0.0027 FIRE: 39 03:14:17 -2832.280894 0.0012 FIRE: 40 03:14:17 -2832.280904 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047854 Iterations: 298 Function evaluations: 570 Current VFE: 1.04785379192 Energy of Supercell: -2836.61242446 Unrelaxed Cell Volume: 10409.5127598 Current Relaxed Cell Volume: 10405.9398908 Current Relaxation Volume: 3.57286901063 Current Cell: [[ 2.18320140e+01 0.00000000e+00 0.00000000e+00] [-1.13899437e-05 2.18320117e+01 0.00000000e+00] [-5.08001795e-06 -1.73789646e-05 2.18320117e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:14:39 -2832.281454 0.0012 FIRE: 1 03:14:39 -2832.281455 0.0011 FIRE: 2 03:14:39 -2832.281456 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047852 Iterations: 160 Function evaluations: 345 Current VFE: 1.04785173655 Energy of Supercell: -2836.61242446 Unrelaxed Cell Volume: 10409.5127598 Current Relaxed Cell Volume: 10405.9388423 Current Relaxation Volume: 3.57391750642 Current Cell: [[ 2.18320119e+01 0.00000000e+00 0.00000000e+00] [-1.10536158e-05 2.18320128e+01 0.00000000e+00] [-6.05537985e-06 -1.43206234e-05 2.18320106e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:14:53 -2832.281456 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.047852 Iterations: 123 Function evaluations: 291 Step Time Energy fmax FIRE: 0 03:15:04 -2832.281456 0.0009 FIRE: 1 03:15:04 -2832.281457 0.0008 FIRE: 2 03:15:04 -2832.281458 0.0007 FIRE: 3 03:15:04 -2832.281459 0.0005 FIRE: 4 03:15:04 -2832.281459 0.0003 FIRE: 5 03:15:04 -2832.281460 0.0002 FIRE: 6 03:15:04 -2832.281460 0.0004 FIRE: 7 03:15:04 -2832.281460 0.0004 FIRE: 8 03:15:04 -2832.281460 0.0004 FIRE: 9 03:15:04 -2832.281460 0.0003 FIRE: 10 03:15:04 -2832.281460 0.0003 FIRE: 11 03:15:05 -2832.281460 0.0003 FIRE: 12 03:15:05 -2832.281460 0.0002 FIRE: 13 03:15:05 -2832.281460 0.0002 FIRE: 14 03:15:05 -2832.281460 0.0001 FIRE: 15 03:15:05 -2832.281460 0.0001 FIRE: 16 03:15:05 -2832.281460 0.0000 FIRE: 17 03:15:05 -2832.281460 0.0001 FIRE: 18 03:15:05 -2832.281460 0.0001 FIRE: 19 03:15:05 -2832.281460 0.0001 Optimization terminated successfully. Current function value: 1.047848 Iterations: 206 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.04784784739 Vacancy Formation Energy (unrelaxed): 1.06493406717 Unrelaxed Cell Volume: 10409.5127598 Relaxed Cell Volume: 10405.9388423 Relaxation Volume: 3.57391750642 Relaxed Cell Vector: [21.832009281892205, -1.0859581231921797e-05, 21.832011941127995, -6.196054891844303e-06, -1.4632924126002045e-05, 21.832011381519926] Unrelaxed Cell Vector: [21.834510862800002, 0.0, 21.834510862800002, 0.0, 0.0, 21.834510862800002] Relaxed Cell: [[ 2.18320093e+01 0.00000000e+00 0.00000000e+00] [-1.08595812e-05 2.18320119e+01 0.00000000e+00] [-6.19605489e-06 -1.46329241e-05 2.18320114e+01]] Unrelaxed Cell: [[21.83451086 0. 0. ] [ 0. 21.83451086 0. ] [ 0. 0. 21.83451086]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0649340671559457, 1.0649340671736809, 1.0649340671684513] Formation Energy By Size: [1.0473353813689528, 1.0477025234624762, 1.0478478473896757] Relaxation Volume By Size: [3.5776501389732402, 3.578445099416058, 3.573917506417274] [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: [1.06493407 1.06493407] Fitting Results: (array([ 1.06493407e+00, -2.32591953e-09]), 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: [1.04733538 1.04770252] Fitting Results: (array([ 1.04808772, -0.04814978]), 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: [3.57765014 3.5784451 ] Fitting Results: (array([ 3.57927916, -0.10425711]), 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: [1.06493407 1.06493407] Fitting Results: (array([1.06493407e+00, 1.55156537e-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: [1.04770252 1.04784785] Fitting Results: (array([ 1.04804747, -0.04311809]), 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: [3.5784451 3.57391751] Fitting Results: (array([3.56769829, 1.34335177]), 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: [1.06493407 1.06493407 1.06493407] Fitting Results: (array([ 1.06493407e+00, -1.33985650e-09]), array([5.21538251e-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: [1.04733538 1.04770252 1.04784785] Fitting Results: (array([ 1.04807002, -0.04687023]), array([8.78214612e-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: [3.57765014 3.5784451 3.57391751] Fitting Results: (array([3.57418576, 0.26386684]), array([7.268999e-06]), 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: [1.06493407 1.06493407 1.06493407] Fitting Results: (array([ 1.06493407e+00, 1.83687883e-08, -6.84214909e-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: [1.04733538 1.04770252 1.04784785] Fitting Results: (array([ 1.04801495, -0.02129533, -0.08878708]), 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: [3.57765014 3.5784451 3.57391751] Fitting Results: (array([ 3.55834156, 7.62171775, -25.5438735 ]), 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: [1.06493407 1.06493407 1.06493407] Fitting Results: (array([ 1.06493407e+00, 9.06247284e-09, -1.32259165e-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: [1.04733538 1.04770252 1.04784785] Fitting Results: (array([ 1.04802442, -0.03337166, -0.17162598]), 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: [3.57765014 3.5784451 3.57391751] Fitting Results: (array([ 3.56106653, 4.14738035, -49.37646552]), 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: [1.06493407 1.06493407 1.06493407] Fitting Results: (array([ 1.06493407e+00, 6.00551031e-09, -3.52652651e-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: [1.04733538 1.04770252 1.04784785] Fitting Results: (array([ 1.04803052, -0.03733853, -0.45761937]), 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: [3.57765014 3.5784451 3.57391751] Fitting Results: (array([ 3.56282213, 3.00612104, -131.65621779]), 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([1.0649340671922876, 1.0649340671612684]) list([1.064934067178645]) list([1.0649340671362055]) list([1.0649340671435046]) list([1.0649340671482062])] Formation Energy Fits By Size: [list([1.0480877217245332, 1.0480474681687961]) list([1.0480700177673274]) list([1.0480149454283993]) list([1.0480244170607105]) list([1.0480305193032224])] Relaxation Volume Fits By Size: [list([3.5792791562740947, 3.567698285265099]) list([3.5741857616411044]) list([3.558341555045909]) list([3.561066525549258]) list([3.5628221290507827])] [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" 1.0649340671612684 "source-unit" "eV" "source-std-uncert-value" 3.889163053908116e-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" 3.6390851438 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390851438 "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" 3.283116232017035 "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" 3.6390851438 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390851438 "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" 1.0480474681687961 "source-unit" "eV" "source-std-uncert-value" 3.2754453623522986e-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" 3.6390851438 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390851438 "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" 3.283116232017035 "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" 3.6390851438 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390851438 "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" 3.567698285265099 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009441106844268923 } "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" 3.6390851438 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390851438 "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" ] } } ]