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: Ag fcc EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005 [4.08964262008667] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35857048 0. 0. ] [ 0. 16.35857048 0. ] [ 0. 0. 16.35857048]] Unrelaxed Cell Vector: [16.35857048034668, 0.0, 16.35857048034668, 0.0, 0.0, 16.35857048034668] Unrelaxed Cell Energy: -729.5998756429728 Energy of Unrelaxed Cell With Vacancy: -729.5998756429728 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:19 -725.592120* 0.1933 FIRE: 1 18:58:19 -725.596032* 0.1839 FIRE: 2 18:58:19 -725.604155* 0.1652 FIRE: 3 18:58:19 -725.614462* 0.1384 FIRE: 4 18:58:19 -725.625083* 0.1050 FIRE: 5 18:58:19 -725.634276* 0.0666 FIRE: 6 18:58:19 -725.640816* 0.0390 FIRE: 7 18:58:19 -725.644275* 0.0360 FIRE: 8 18:58:19 -725.645232* 0.0444 FIRE: 9 18:58:19 -725.645403* 0.0433 FIRE: 10 18:58:19 -725.645731* 0.0412 FIRE: 11 18:58:19 -725.646191* 0.0381 FIRE: 12 18:58:19 -725.646749* 0.0341 FIRE: 13 18:58:19 -725.647390* 0.0292 FIRE: 14 18:58:19 -725.648015* 0.0236 FIRE: 15 18:58:19 -725.648610* 0.0174 FIRE: 16 18:58:19 -725.649188* 0.0114 FIRE: 17 18:58:19 -725.649689* 0.0097 FIRE: 18 18:58:19 -725.650056* 0.0092 FIRE: 19 18:58:19 -725.650277* 0.0143 FIRE: 20 18:58:19 -725.650368* 0.0206 FIRE: 21 18:58:19 -725.650384* 0.0203 FIRE: 22 18:58:19 -725.650414* 0.0198 FIRE: 23 18:58:19 -725.650456* 0.0190 FIRE: 24 18:58:19 -725.650510* 0.0180 FIRE: 25 18:58:19 -725.650572* 0.0167 FIRE: 26 18:58:19 -725.650639* 0.0153 FIRE: 27 18:58:19 -725.650707* 0.0136 FIRE: 28 18:58:19 -725.650781* 0.0116 FIRE: 29 18:58:19 -725.650857* 0.0092 FIRE: 30 18:58:19 -725.650928* 0.0065 FIRE: 31 18:58:19 -725.650989* 0.0034 FIRE: 32 18:58:19 -725.651036* 0.0041 FIRE: 33 18:58:19 -725.651070* 0.0048 FIRE: 34 18:58:19 -725.651097* 0.0051 FIRE: 35 18:58:19 -725.651126* 0.0065 FIRE: 36 18:58:19 -725.651161* 0.0070 FIRE: 37 18:58:19 -725.651197* 0.0062 FIRE: 38 18:58:19 -725.651217* 0.0041 FIRE: 39 18:58:19 -725.651218* 0.0040 FIRE: 40 18:58:19 -725.651220* 0.0038 FIRE: 41 18:58:19 -725.651224* 0.0036 FIRE: 42 18:58:19 -725.651228* 0.0032 FIRE: 43 18:58:19 -725.651232* 0.0028 FIRE: 44 18:58:19 -725.651236* 0.0023 FIRE: 45 18:58:19 -725.651240* 0.0017 FIRE: 46 18:58:19 -725.651243* 0.0011 FIRE: 47 18:58:19 -725.651245* 0.0004 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096045 Iterations: 318 Function evaluations: 603 Current VFE: 1.0960445720329517 Energy of Supercell: -729.5998756429728 Unrelaxed Cell Volume: 4377.599725203147 Current Relaxed Cell Volume: 4371.546662903912 Current Relaxation Volume: 6.053062299234625 Current Cell: [[ 1.63514807e+01 0.00000000e+00 0.00000000e+00] [ 1.15003430e-04 1.63517032e+01 0.00000000e+00] [ 9.51759453e-05 -1.21932742e-05 1.63498976e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:30 -725.653832* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096045 Iterations: 89 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:39 -725.653832* 0.0009 FIRE: 1 18:58:39 -725.653832* 0.0008 FIRE: 2 18:58:39 -725.653832* 0.0007 FIRE: 3 18:58:39 -725.653834* 0.0006 FIRE: 4 18:58:39 -725.653835* 0.0004 FIRE: 5 18:58:39 -725.653835* 0.0003 FIRE: 6 18:58:39 -725.653836* 0.0004 FIRE: 7 18:58:39 -725.653836* 0.0005 FIRE: 8 18:58:39 -725.653837* 0.0006 FIRE: 9 18:58:39 -725.653838* 0.0005 FIRE: 10 18:58:39 -725.653840* 0.0004 FIRE: 11 18:58:39 -725.653840* 0.0002 FIRE: 12 18:58:39 -725.653840* 0.0002 FIRE: 13 18:58:39 -725.653840* 0.0002 FIRE: 14 18:58:39 -725.653840* 0.0002 FIRE: 15 18:58:39 -725.653840* 0.0001 FIRE: 16 18:58:39 -725.653840* 0.0001 FIRE: 17 18:58:39 -725.653840* 0.0001 FIRE: 18 18:58:39 -725.653840* 0.0001 FIRE: 19 18:58:39 -725.653840* 0.0001 FIRE: 20 18:58:39 -725.653840* 0.0000 Optimization terminated successfully. Current function value: 1.096032 Iterations: 334 Function evaluations: 691 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0960322849043678 Vacancy Formation Energy (unrelaxed): 1.1577559948717635 Unrelaxed Cell Volume: 4377.599725203147 Relaxed Cell Volume: 4371.546662903912 Relaxation Volume: 6.053062299234625 Relaxed Cell Vector: [16.35225014608379, 0.00011549957601411351, 16.351783245867953, 9.541617842118581e-05, -1.2402045494518743e-05, 16.349703596309652] Unrelaxed Cell Vector: [16.35857048034668, 0.0, 16.35857048034668, 0.0, 0.0, 16.35857048034668] Relaxed Cell: [[ 1.63522501e+01 0.00000000e+00 0.00000000e+00] [ 1.15499576e-04 1.63517832e+01 0.00000000e+00] [ 9.54161784e-05 -1.24020455e-05 1.63497036e+01]] Unrelaxed Cell: [[16.35857048 0. 0. ] [ 0. 16.35857048 0. ] [ 0. 0. 16.35857048]] Supercell Size: 5 Unrelaxed Cell: [[20.4482131 0. 0. ] [ 0. 20.4482131 0. ] [ 0. 0. 20.4482131]] Unrelaxed Cell Vector: [20.44821310043335, 0.0, 20.44821310043335, 0.0, 0.0, 20.44821310043335] Unrelaxed Cell Energy: -1424.9997571154204 Energy of Unrelaxed Cell With Vacancy: -1424.9997571154204 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:52 -1420.992002* 0.1933 FIRE: 1 18:58:52 -1420.995744* 0.1839 FIRE: 2 18:58:52 -1421.003705* 0.1652 FIRE: 3 18:58:52 -1421.013851* 0.1384 FIRE: 4 18:58:52 -1421.024383* 0.1050 FIRE: 5 18:58:52 -1421.033507* 0.0666 FIRE: 6 18:58:52 -1421.039962* 0.0390 FIRE: 7 18:58:52 -1421.043447* 0.0360 FIRE: 8 18:58:52 -1421.044450* 0.0444 FIRE: 9 18:58:52 -1421.044622* 0.0433 FIRE: 10 18:58:53 -1421.044927* 0.0412 FIRE: 11 18:58:53 -1421.045400* 0.0381 FIRE: 12 18:58:53 -1421.045937* 0.0340 FIRE: 13 18:58:53 -1421.046595* 0.0292 FIRE: 14 18:58:53 -1421.047249* 0.0236 FIRE: 15 18:58:53 -1421.047856* 0.0174 FIRE: 16 18:58:53 -1421.048469* 0.0116 FIRE: 17 18:58:53 -1421.049050* 0.0098 FIRE: 18 18:58:53 -1421.049439* 0.0094 FIRE: 19 18:58:53 -1421.049734* 0.0143 FIRE: 20 18:58:53 -1421.049906* 0.0207 FIRE: 21 18:58:53 -1421.050079* 0.0245 FIRE: 22 18:58:53 -1421.050314* 0.0251 FIRE: 23 18:58:53 -1421.050626* 0.0219 FIRE: 24 18:58:53 -1421.050949* 0.0146 FIRE: 25 18:58:53 -1421.051155* 0.0052 FIRE: 26 18:58:53 -1421.051102* 0.0071 FIRE: 27 18:58:53 -1421.051124* 0.0068 FIRE: 28 18:58:53 -1421.051165* 0.0061 FIRE: 29 18:58:53 -1421.051217* 0.0052 FIRE: 30 18:58:53 -1421.051282* 0.0040 FIRE: 31 18:58:53 -1421.051335* 0.0033 FIRE: 32 18:58:53 -1421.051377* 0.0027 FIRE: 33 18:58:53 -1421.051407* 0.0024 FIRE: 34 18:58:53 -1421.051437* 0.0030 FIRE: 35 18:58:53 -1421.051468* 0.0035 FIRE: 36 18:58:53 -1421.051477* 0.0035 FIRE: 37 18:58:53 -1421.051487* 0.0029 FIRE: 38 18:58:53 -1421.051502* 0.0019 FIRE: 39 18:58:53 -1421.051504* 0.0019 FIRE: 40 18:58:53 -1421.051506* 0.0018 FIRE: 41 18:58:53 -1421.051509* 0.0017 FIRE: 42 18:58:53 -1421.051514* 0.0015 FIRE: 43 18:58:53 -1421.051518* 0.0014 FIRE: 44 18:58:53 -1421.051522* 0.0012 FIRE: 45 18:58:53 -1421.051525* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096664 Iterations: 342 Function evaluations: 645 Current VFE: 1.0966644731652195 Energy of Supercell: -1424.9997571154204 Unrelaxed Cell Volume: 8549.999463287402 Current Relaxed Cell Volume: 8544.119902087075 Current Relaxation Volume: 5.879561200326862 Current Cell: [[ 2.04435124e+01 0.00000000e+00 0.00000000e+00] [ 1.20418866e-04 2.04435124e+01 0.00000000e+00] [-6.55561550e-06 8.68583354e-06 2.04435497e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:19 -1421.053093* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096664 Iterations: 208 Function evaluations: 454 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:23 -1421.053093* 0.0010 FIRE: 1 18:59:23 -1421.053094* 0.0009 FIRE: 2 18:59:23 -1421.053095* 0.0009 FIRE: 3 18:59:23 -1421.053097* 0.0007 FIRE: 4 18:59:23 -1421.053098* 0.0006 FIRE: 5 18:59:23 -1421.053100* 0.0004 FIRE: 6 18:59:23 -1421.053101* 0.0003 FIRE: 7 18:59:23 -1421.053102* 0.0003 FIRE: 8 18:59:23 -1421.053102* 0.0003 FIRE: 9 18:59:23 -1421.053102* 0.0003 FIRE: 10 18:59:23 -1421.053113* 0.0002 FIRE: 11 18:59:23 -1421.053113* 0.0002 FIRE: 12 18:59:23 -1421.053113* 0.0002 FIRE: 13 18:59:23 -1421.053107* 0.0002 FIRE: 14 18:59:23 -1421.053107* 0.0002 FIRE: 15 18:59:23 -1421.053104* 0.0002 FIRE: 16 18:59:23 -1421.053104* 0.0001 FIRE: 17 18:59:23 -1421.053103* 0.0001 FIRE: 18 18:59:23 -1421.053103* 0.0001 FIRE: 19 18:59:23 -1421.053103* 0.0001 FIRE: 20 18:59:23 -1421.053103* 0.0001 Optimization terminated successfully. Current function value: 1.096643 Iterations: 306 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.096643043181075 Vacancy Formation Energy (unrelaxed): 1.1577559948818816 Unrelaxed Cell Volume: 8549.999463287402 Relaxed Cell Volume: 8544.119902087075 Relaxation Volume: 5.879561200326862 Relaxed Cell Vector: [20.442973947441395, 0.00012187558174072874, 20.44325666930775, -6.630812861763934e-06, 8.758319928852321e-06, 20.443780858616954] Unrelaxed Cell Vector: [20.44821310043335, 0.0, 20.44821310043335, 0.0, 0.0, 20.44821310043335] Relaxed Cell: [[ 2.04429739e+01 0.00000000e+00 0.00000000e+00] [ 1.21875582e-04 2.04432567e+01 0.00000000e+00] [-6.63081286e-06 8.75831993e-06 2.04437809e+01]] Unrelaxed Cell: [[20.4482131 0. 0. ] [ 0. 20.4482131 0. ] [ 0. 0. 20.4482131]] Supercell Size: 6 Unrelaxed Cell: [[24.53785572 0. 0. ] [ 0. 24.53785572 0. ] [ 0. 0. 24.53785572]] Unrelaxed Cell Vector: [24.537855720520017, 0.0, 24.537855720520017, 0.0, 0.0, 24.537855720520017] Unrelaxed Cell Energy: -2462.399580296192 Energy of Unrelaxed Cell With Vacancy: -2462.399580296192 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:44 -2458.391825* 0.1933 FIRE: 1 18:59:44 -2458.395504* 0.1839 FIRE: 2 18:59:44 -2458.403412* 0.1652 FIRE: 3 18:59:44 -2458.413441* 0.1384 FIRE: 4 18:59:44 -2458.423795* 0.1050 FIRE: 5 18:59:44 -2458.432775* 0.0666 FIRE: 6 18:59:44 -2458.438961* 0.0390 FIRE: 7 18:59:44 -2458.442420* 0.0360 FIRE: 8 18:59:44 -2458.443334* 0.0444 FIRE: 9 18:59:44 -2458.443524* 0.0433 FIRE: 10 18:59:44 -2458.443847* 0.0412 FIRE: 11 18:59:44 -2458.444240* 0.0381 FIRE: 12 18:59:44 -2458.444751* 0.0340 FIRE: 13 18:59:44 -2458.445346* 0.0292 FIRE: 14 18:59:44 -2458.445920* 0.0236 FIRE: 15 18:59:44 -2458.446564* 0.0174 FIRE: 16 18:59:44 -2458.447215* 0.0116 FIRE: 17 18:59:44 -2458.447753* 0.0098 FIRE: 18 18:59:44 -2458.448181* 0.0094 FIRE: 19 18:59:44 -2458.448492* 0.0143 FIRE: 20 18:59:44 -2458.448683* 0.0207 FIRE: 21 18:59:45 -2458.448889* 0.0246 FIRE: 22 18:59:45 -2458.449211* 0.0252 FIRE: 23 18:59:45 -2458.449560* 0.0220 FIRE: 24 18:59:45 -2458.449962* 0.0147 FIRE: 25 18:59:45 -2458.450223* 0.0050 FIRE: 26 18:59:45 -2458.450273* 0.0070 FIRE: 27 18:59:45 -2458.450296* 0.0066 FIRE: 28 18:59:45 -2458.450339* 0.0060 FIRE: 29 18:59:45 -2458.450386* 0.0050 FIRE: 30 18:59:45 -2458.450465* 0.0039 FIRE: 31 18:59:45 -2458.450514* 0.0029 FIRE: 32 18:59:45 -2458.450590* 0.0022 FIRE: 33 18:59:45 -2458.450672* 0.0022 FIRE: 34 18:59:45 -2458.450719* 0.0028 FIRE: 35 18:59:45 -2458.450750* 0.0033 FIRE: 36 18:59:45 -2458.450798* 0.0033 FIRE: 37 18:59:45 -2458.450864* 0.0027 FIRE: 38 18:59:45 -2458.450872* 0.0014 FIRE: 39 18:59:45 -2458.450919* 0.0014 FIRE: 40 18:59:45 -2458.450920* 0.0014 FIRE: 41 18:59:45 -2458.450922* 0.0013 FIRE: 42 18:59:45 -2458.450925* 0.0013 FIRE: 43 18:59:45 -2458.450928* 0.0012 FIRE: 44 18:59:45 -2458.450931* 0.0011 FIRE: 45 18:59:45 -2458.450935* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.097218 Iterations: 314 Function evaluations: 583 Current VFE: 1.0972182070163399 Energy of Supercell: -2462.399580296192 Unrelaxed Cell Volume: 14774.399072560616 Current Relaxed Cell Volume: 14766.915376417182 Current Relaxation Volume: 7.483696143433917 Current Cell: [[ 2.45337098e+01 0.00000000e+00 0.00000000e+00] [-3.48778683e-05 2.45337163e+01 0.00000000e+00] [ 9.25871583e-05 7.29504802e-05 2.45337098e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:12 -2458.452363* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.097218 Iterations: 223 Function evaluations: 467 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:35 -2458.452363* 0.0009 FIRE: 1 19:00:35 -2458.452359* 0.0009 FIRE: 2 19:00:35 -2458.452360* 0.0008 FIRE: 3 19:00:35 -2458.452362* 0.0007 FIRE: 4 19:00:35 -2458.452364* 0.0006 FIRE: 5 19:00:35 -2458.452371* 0.0005 FIRE: 6 19:00:35 -2458.452362* 0.0004 FIRE: 7 19:00:35 -2458.452349* 0.0004 FIRE: 8 19:00:35 -2458.452348* 0.0004 FIRE: 9 19:00:35 -2458.452343* 0.0003 FIRE: 10 19:00:35 -2458.452340* 0.0002 FIRE: 11 19:00:35 -2458.452340* 0.0002 FIRE: 12 19:00:35 -2458.452340* 0.0002 FIRE: 13 19:00:35 -2458.452340* 0.0002 FIRE: 14 19:00:35 -2458.452341* 0.0002 FIRE: 15 19:00:35 -2458.452341* 0.0002 FIRE: 16 19:00:35 -2458.452341* 0.0001 FIRE: 17 19:00:35 -2458.452341* 0.0001 FIRE: 18 19:00:35 -2458.452337* 0.0001 FIRE: 19 19:00:35 -2458.452334* 0.0001 FIRE: 20 19:00:35 -2458.452331* 0.0001 Optimization terminated successfully. Current function value: 1.097238 Iterations: 338 Function evaluations: 672 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.097237629443498 Vacancy Formation Energy (unrelaxed): 1.1577559948927956 Unrelaxed Cell Volume: 14774.399072560616 Relaxed Cell Volume: 14766.915376417182 Relaxation Volume: 7.483696143433917 Relaxed Cell Vector: [24.533541497261734, -3.5683842382070664e-05, 24.53350068144846, 9.012076254346869e-05, 7.408998884116564e-05, 24.53375024457801] Unrelaxed Cell Vector: [24.537855720520017, 0.0, 24.537855720520017, 0.0, 0.0, 24.537855720520017] Relaxed Cell: [[ 2.45335415e+01 0.00000000e+00 0.00000000e+00] [-3.56838424e-05 2.45335007e+01 0.00000000e+00] [ 9.01207625e-05 7.40899888e-05 2.45337502e+01]] Unrelaxed Cell: [[24.53785572 0. 0. ] [ 0. 24.53785572 0. ] [ 0. 0. 24.53785572]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1577559948717635, 1.1577559948818816, 1.1577559948927956] Formation Energy By Size: [1.0960322849043678, 1.096643043181075, 1.097237629443498] Relaxation Volume By Size: [6.053062299234625, 5.879561200326862, 7.483696143433917] [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: [1.15775599 1.15775599] Fitting Results: (array([ 1.15775599e+00, -1.32699067e-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: [1.09603228 1.09664304] Fitting Results: (array([ 1.09728384, -0.08009945]), 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: [6.0530623 5.8795612] Fitting Results: (array([ 5.69752726, 22.75424248]), 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: [1.15775599 1.15775599] Fitting Results: (array([ 1.15775599e+00, -3.23822770e-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: [1.09664304 1.09723763] Fitting Results: (array([ 1.09805437, -0.1764157 ]), 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: [5.8795612 7.48369614] Fitting Results: (array([ 9.68717821, -475.95212598]), 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: [1.15775599 1.15775599 1.15775599] Fitting Results: (array([ 1.15775599e+00, -1.81296563e-09]), array([1.26711076e-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: [1.09603228 1.09664304 1.09723763] Fitting Results: (array([ 1.09762273, -0.10459247]), array([3.21789107e-08]), 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: [6.0530623 5.8795612 7.48369614] Fitting Results: (array([ 7.45221969, -104.06575755]), array([0.8627043]), 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: [1.15775599 1.15775599 1.15775599] Fitting Results: (array([ 1.15775599e+00, -1.15274772e-08, 3.37253713e-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: [1.09603228 1.09664304 1.09723763] Fitting Results: (array([ 1.09867692, -0.59414506, 1.69955459]), 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: [6.0530623 5.8795612 7.48369614] Fitting Results: (array([ 12.9106048 , -2638.87137019, 8799.95460017]), 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: [1.15775599 1.15775599 1.15775599] Fitting Results: (array([ 1.15775599e+00, -6.94033736e-09, 6.51913514e-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: [1.09603228 1.09664304 1.09723763] Fitting Results: (array([ 1.09849561, -0.36298097, 3.28524954]), 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: [6.0530623 5.8795612 7.48369614] Fitting Results: (array([ 1.19718428e+01, -1.44194987e+03, 1.70103667e+04]), 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: [1.15775599 1.15775599 1.15775599] Fitting Results: (array([ 1.15775599e+00, -5.43354185e-09, 1.73824648e-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: [1.09603228 1.09664304 1.09723763] Fitting Results: (array([ 1.0983788 , -0.2870476 , 8.75971021]), 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: [6.0530623 5.8795612 7.48369614] Fitting Results: (array([ 1.13670312e+01, -1.04878201e+03, 4.53560318e+04]), 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: [[1.1577559948924967, 1.1577559949077876], [1.1577559948992218], [1.1577559949201413], [1.1577559949165435], [1.157755994914225]] Formation Energy Fits By Size: [[1.0972838387500783, 1.098054368814958], [1.0976227263599974], [1.0986769162845962], [1.0984956111222206], [1.098378802526486]] Relaxation Volume Fits By Size: [[5.697527260489204, 9.687178208141411], [7.4522196932510525], [12.91060480160875], [11.971842842982142], [11.367031238731814]] [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" 1.1577559949077876 "source-unit" "eV" "source-std-uncert-value" 1.942242715813729e-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" 4.08964262008667 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964262008667 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.849999514230398 "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" 4.08964262008667 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08964262008667 "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" [ "Ag" ] } } { "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" 1.098054368814958 "source-unit" "eV" "source-std-uncert-value" 0.0006228503693742396 } "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" 4.08964262008667 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964262008667 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.849999514230398 "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" 4.08964262008667 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08964262008667 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.687178208141411 "source-unit" "angstrom^3" "source-std-uncert-value" 3.2300483710245778 } "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" 4.08964262008667 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964262008667 "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" [ "Ag" ] } } ]