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_Wu_Trinkle_CuAg__MO_270337113239_004 [4.09006920457] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.36027682 0. 0. ] [ 0. 16.36027682 0. ] [ 0. 0. 16.36027682]] Unrelaxed Cell Vector: [16.36027681828, 0.0, 16.36027681828, 0.0, 0.0, 16.36027681828] Unrelaxed Cell Energy: -729.599205842 Energy of Unrelaxed Cell With Vacancy: -729.599205842 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:55:54 -725.610322 0.1339 FIRE: 1 12:55:54 -725.612531 0.1282 FIRE: 2 12:55:54 -725.616596 0.1164 FIRE: 3 12:55:54 -725.621874 0.0999 FIRE: 4 12:55:54 -725.627580 0.0796 FIRE: 5 12:55:54 -725.632918 0.0564 FIRE: 6 12:55:54 -725.637202 0.0311 FIRE: 7 12:55:54 -725.640062 0.0246 FIRE: 8 12:55:54 -725.641604 0.0204 FIRE: 9 12:55:54 -725.641867 0.0359 FIRE: 10 12:55:54 -725.641964 0.0351 FIRE: 11 12:55:54 -725.642150 0.0334 FIRE: 12 12:55:54 -725.642411 0.0310 FIRE: 13 12:55:54 -725.642727 0.0278 FIRE: 14 12:55:54 -725.643073 0.0242 FIRE: 15 12:55:54 -725.643426 0.0200 FIRE: 16 12:55:54 -725.643761 0.0154 FIRE: 17 12:55:54 -725.644084 0.0099 FIRE: 18 12:55:54 -725.644355 0.0067 FIRE: 19 12:55:54 -725.644538 0.0056 FIRE: 20 12:55:54 -725.644613 0.0090 FIRE: 21 12:55:54 -725.644598 0.0138 FIRE: 22 12:55:54 -725.644605 0.0136 FIRE: 23 12:55:54 -725.644619 0.0133 FIRE: 24 12:55:54 -725.644638 0.0127 FIRE: 25 12:55:54 -725.644662 0.0120 FIRE: 26 12:55:54 -725.644690 0.0111 FIRE: 27 12:55:54 -725.644720 0.0101 FIRE: 28 12:55:54 -725.644750 0.0090 FIRE: 29 12:55:54 -725.644782 0.0076 FIRE: 30 12:55:54 -725.644814 0.0060 FIRE: 31 12:55:54 -725.644843 0.0041 FIRE: 32 12:55:54 -725.644865 0.0020 FIRE: 33 12:55:54 -725.644878 0.0021 FIRE: 34 12:55:54 -725.644881 0.0024 FIRE: 35 12:55:54 -725.644882 0.0024 FIRE: 36 12:55:54 -725.644883 0.0023 FIRE: 37 12:55:54 -725.644884 0.0023 FIRE: 38 12:55:54 -725.644886 0.0022 FIRE: 39 12:55:54 -725.644889 0.0021 FIRE: 40 12:55:54 -725.644891 0.0019 FIRE: 41 12:55:54 -725.644894 0.0018 FIRE: 42 12:55:54 -725.644897 0.0016 FIRE: 43 12:55:54 -725.644901 0.0014 FIRE: 44 12:55:54 -725.644904 0.0011 FIRE: 45 12:55:54 -725.644907 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102080 Iterations: 231 Function evaluations: 464 Current VFE: 1.10207979758 Energy of Supercell: -729.599205842 Unrelaxed Cell Volume: 4378.96973067 Current Relaxed Cell Volume: 4373.3850209 Current Relaxation Volume: 5.58470976507 Current Cell: [[1.63533193e+01 0.00000000e+00 0.00000000e+00] [3.05304186e-05 1.63533187e+01 0.00000000e+00] [5.07993755e-05 4.14492163e-05 1.63533185e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:55:58 -725.647129 0.0019 FIRE: 1 12:55:58 -725.647130 0.0018 FIRE: 2 12:55:58 -725.647133 0.0017 FIRE: 3 12:55:58 -725.647136 0.0015 FIRE: 4 12:55:58 -725.647139 0.0013 FIRE: 5 12:55:58 -725.647143 0.0010 FIRE: 6 12:55:58 -725.647147 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102061 Iterations: 313 Function evaluations: 576 Current VFE: 1.10206149966 Energy of Supercell: -729.599205842 Unrelaxed Cell Volume: 4378.96973067 Current Relaxed Cell Volume: 4373.37244772 Current Relaxation Volume: 5.5972829504 Current Cell: [[1.63532997e+01 0.00000000e+00 0.00000000e+00] [4.94321501e-05 1.63533080e+01 0.00000000e+00] [9.93121728e-06 1.95352785e-05 1.63533018e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:56:04 -725.647147 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102061 Iterations: 280 Function evaluations: 522 Step Time Energy fmax FIRE: 0 12:56:09 -725.647147 0.0008 FIRE: 1 12:56:09 -725.647148 0.0007 FIRE: 2 12:56:09 -725.647149 0.0007 FIRE: 3 12:56:09 -725.647150 0.0007 FIRE: 4 12:56:09 -725.647151 0.0006 FIRE: 5 12:56:09 -725.647153 0.0006 FIRE: 6 12:56:09 -725.647155 0.0005 FIRE: 7 12:56:09 -725.647156 0.0005 FIRE: 8 12:56:09 -725.647158 0.0004 FIRE: 9 12:56:09 -725.647159 0.0003 FIRE: 10 12:56:09 -725.647160 0.0001 FIRE: 11 12:56:09 -725.647160 0.0001 FIRE: 12 12:56:09 -725.647160 0.0001 FIRE: 13 12:56:09 -725.647160 0.0001 FIRE: 14 12:56:09 -725.647160 0.0001 FIRE: 15 12:56:09 -725.647160 0.0001 FIRE: 16 12:56:09 -725.647160 0.0001 FIRE: 17 12:56:09 -725.647160 0.0001 FIRE: 18 12:56:09 -725.647161 0.0001 FIRE: 19 12:56:09 -725.647161 0.0001 Optimization terminated successfully. Current function value: 1.102048 Iterations: 253 Function evaluations: 536 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.10204840627 Vacancy Formation Energy (unrelaxed): 1.13888664863 Unrelaxed Cell Volume: 4378.96973067 Relaxed Cell Volume: 4373.37244772 Relaxation Volume: 5.5972829504 Relaxed Cell Vector: [16.353282456902605, 7.111603443277313e-06, 16.353284145677932, 1.2264488225441945e-05, 3.0020889128572496e-05, 16.35328306713622] Unrelaxed Cell Vector: [16.36027681828, 0.0, 16.36027681828, 0.0, 0.0, 16.36027681828] Relaxed Cell: [[1.63532825e+01 0.00000000e+00 0.00000000e+00] [7.11160344e-06 1.63532841e+01 0.00000000e+00] [1.22644882e-05 3.00208891e-05 1.63532831e+01]] Unrelaxed Cell: [[16.36027682 0. 0. ] [ 0. 16.36027682 0. ] [ 0. 0. 16.36027682]] Supercell Size: 5 Unrelaxed Cell: [[20.45034602 0. 0. ] [ 0. 20.45034602 0. ] [ 0. 0. 20.45034602]] Unrelaxed Cell Vector: [20.45034602285, 0.0, 20.45034602285, 0.0, 0.0, 20.45034602285] Unrelaxed Cell Energy: -1424.99844891 Energy of Unrelaxed Cell With Vacancy: -1424.99844891 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:56:16 -1421.009565 0.1339 FIRE: 1 12:56:16 -1421.011774 0.1282 FIRE: 2 12:56:16 -1421.015839 0.1164 FIRE: 3 12:56:16 -1421.021118 0.0999 FIRE: 4 12:56:16 -1421.026824 0.0796 FIRE: 5 12:56:16 -1421.032163 0.0564 FIRE: 6 12:56:16 -1421.036449 0.0311 FIRE: 7 12:56:16 -1421.039317 0.0246 FIRE: 8 12:56:16 -1421.040873 0.0205 FIRE: 9 12:56:16 -1421.041170 0.0359 FIRE: 10 12:56:16 -1421.041269 0.0351 FIRE: 11 12:56:16 -1421.041460 0.0334 FIRE: 12 12:56:16 -1421.041728 0.0309 FIRE: 13 12:56:16 -1421.042054 0.0278 FIRE: 14 12:56:16 -1421.042413 0.0241 FIRE: 15 12:56:16 -1421.042782 0.0200 FIRE: 16 12:56:16 -1421.043137 0.0154 FIRE: 17 12:56:16 -1421.043486 0.0099 FIRE: 18 12:56:16 -1421.043794 0.0070 FIRE: 19 12:56:16 -1421.044028 0.0059 FIRE: 20 12:56:16 -1421.044174 0.0089 FIRE: 21 12:56:16 -1421.044248 0.0139 FIRE: 22 12:56:16 -1421.044293 0.0171 FIRE: 23 12:56:16 -1421.044307 0.0168 FIRE: 24 12:56:16 -1421.044332 0.0163 FIRE: 25 12:56:16 -1421.044369 0.0155 FIRE: 26 12:56:16 -1421.044414 0.0145 FIRE: 27 12:56:16 -1421.044465 0.0132 FIRE: 28 12:56:16 -1421.044520 0.0118 FIRE: 29 12:56:16 -1421.044574 0.0102 FIRE: 30 12:56:16 -1421.044631 0.0082 FIRE: 31 12:56:16 -1421.044687 0.0059 FIRE: 32 12:56:16 -1421.044736 0.0034 FIRE: 33 12:56:16 -1421.044774 0.0023 FIRE: 34 12:56:16 -1421.044798 0.0028 FIRE: 35 12:56:16 -1421.044813 0.0041 FIRE: 36 12:56:16 -1421.044827 0.0057 FIRE: 37 12:56:16 -1421.044845 0.0064 FIRE: 38 12:56:16 -1421.044872 0.0060 FIRE: 39 12:56:16 -1421.044903 0.0045 FIRE: 40 12:56:16 -1421.044924 0.0022 FIRE: 41 12:56:16 -1421.044920 0.0020 FIRE: 42 12:56:16 -1421.044922 0.0020 FIRE: 43 12:56:16 -1421.044924 0.0018 FIRE: 44 12:56:16 -1421.044928 0.0016 FIRE: 45 12:56:16 -1421.044932 0.0013 FIRE: 46 12:56:16 -1421.044935 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102355 Iterations: 310 Function evaluations: 590 Current VFE: 1.10235457867 Energy of Supercell: -1424.99844891 Unrelaxed Cell Volume: 8552.67525521 Current Relaxed Cell Volume: 8547.0358519 Current Relaxation Volume: 5.6394033076 Current Cell: [[2.04458508e+01 0.00000000e+00 0.00000000e+00] [3.78841257e-05 2.04458527e+01 0.00000000e+00] [2.75905807e-05 5.89782039e-05 2.04458471e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:56:26 -1421.046097 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102355 Iterations: 273 Function evaluations: 514 Step Time Energy fmax FIRE: 0 12:56:34 -1421.046097 0.0010 FIRE: 1 12:56:34 -1421.046098 0.0009 FIRE: 2 12:56:34 -1421.046099 0.0008 FIRE: 3 12:56:34 -1421.046100 0.0007 FIRE: 4 12:56:34 -1421.046102 0.0005 FIRE: 5 12:56:34 -1421.046103 0.0003 FIRE: 6 12:56:34 -1421.046104 0.0003 FIRE: 7 12:56:34 -1421.046104 0.0004 FIRE: 8 12:56:34 -1421.046105 0.0005 FIRE: 9 12:56:34 -1421.046105 0.0005 FIRE: 10 12:56:34 -1421.046106 0.0004 FIRE: 11 12:56:34 -1421.046106 0.0002 FIRE: 12 12:56:34 -1421.046107 0.0002 FIRE: 13 12:56:34 -1421.046107 0.0003 FIRE: 14 12:56:34 -1421.046107 0.0003 FIRE: 15 12:56:34 -1421.046107 0.0003 FIRE: 16 12:56:34 -1421.046107 0.0002 FIRE: 17 12:56:34 -1421.046107 0.0002 FIRE: 18 12:56:34 -1421.046107 0.0001 FIRE: 19 12:56:34 -1421.046107 0.0001 Optimization terminated successfully. Current function value: 1.102345 Iterations: 339 Function evaluations: 662 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.10234495083 Vacancy Formation Energy (unrelaxed): 1.13888664864 Unrelaxed Cell Volume: 8552.67525521 Relaxed Cell Volume: 8547.0358519 Relaxation Volume: 5.6394033076 Relaxed Cell Vector: [20.445851028725503, -2.7746143313702866e-07, 20.445853726812757, 1.8486194284302763e-07, 3.99582760689618e-06, 20.445853654487472] Unrelaxed Cell Vector: [20.45034602285, 0.0, 20.45034602285, 0.0, 0.0, 20.45034602285] Relaxed Cell: [[ 2.04458510e+01 0.00000000e+00 0.00000000e+00] [-2.77461433e-07 2.04458537e+01 0.00000000e+00] [ 1.84861943e-07 3.99582761e-06 2.04458537e+01]] Unrelaxed Cell: [[20.45034602 0. 0. ] [ 0. 20.45034602 0. ] [ 0. 0. 20.45034602]] Supercell Size: 6 Unrelaxed Cell: [[24.54041523 0. 0. ] [ 0. 24.54041523 0. ] [ 0. 0. 24.54041523]] Unrelaxed Cell Vector: [24.54041522742, 0.0, 24.54041522742, 0.0, 0.0, 24.54041522742] Unrelaxed Cell Energy: -2462.39731972 Energy of Unrelaxed Cell With Vacancy: -2462.39731972 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:56:45 -2458.408436 0.1339 FIRE: 1 12:56:45 -2458.410645 0.1282 FIRE: 2 12:56:45 -2458.414710 0.1164 FIRE: 3 12:56:45 -2458.419989 0.0999 FIRE: 4 12:56:45 -2458.425695 0.0796 FIRE: 5 12:56:45 -2458.431034 0.0564 FIRE: 6 12:56:45 -2458.435320 0.0311 FIRE: 7 12:56:45 -2458.438188 0.0246 FIRE: 8 12:56:45 -2458.439745 0.0205 FIRE: 9 12:56:45 -2458.440044 0.0359 FIRE: 10 12:56:45 -2458.440143 0.0351 FIRE: 11 12:56:45 -2458.440334 0.0334 FIRE: 12 12:56:45 -2458.440603 0.0309 FIRE: 13 12:56:45 -2458.440930 0.0278 FIRE: 14 12:56:45 -2458.441290 0.0241 FIRE: 15 12:56:45 -2458.441661 0.0200 FIRE: 16 12:56:45 -2458.442017 0.0154 FIRE: 17 12:56:45 -2458.442369 0.0099 FIRE: 18 12:56:45 -2458.442682 0.0070 FIRE: 19 12:56:45 -2458.442924 0.0059 FIRE: 20 12:56:45 -2458.443081 0.0089 FIRE: 21 12:56:45 -2458.443172 0.0139 FIRE: 22 12:56:45 -2458.443243 0.0171 FIRE: 23 12:56:46 -2458.443344 0.0181 FIRE: 24 12:56:46 -2458.443503 0.0163 FIRE: 25 12:56:46 -2458.443703 0.0119 FIRE: 26 12:56:46 -2458.443883 0.0053 FIRE: 27 12:56:46 -2458.443967 0.0037 FIRE: 28 12:56:46 -2458.443979 0.0035 FIRE: 29 12:56:46 -2458.444001 0.0031 FIRE: 30 12:56:46 -2458.444030 0.0028 FIRE: 31 12:56:46 -2458.444061 0.0023 FIRE: 32 12:56:46 -2458.444091 0.0017 FIRE: 33 12:56:46 -2458.444116 0.0012 FIRE: 34 12:56:46 -2458.444134 0.0010 FIRE: 35 12:56:46 -2458.444146 0.0015 FIRE: 36 12:56:46 -2458.444152 0.0019 FIRE: 37 12:56:46 -2458.444155 0.0020 FIRE: 38 12:56:46 -2458.444155 0.0020 FIRE: 39 12:56:46 -2458.444157 0.0019 FIRE: 40 12:56:46 -2458.444159 0.0018 FIRE: 41 12:56:46 -2458.444161 0.0016 FIRE: 42 12:56:46 -2458.444163 0.0015 FIRE: 43 12:56:46 -2458.444166 0.0012 FIRE: 44 12:56:46 -2458.444168 0.0010 FIRE: 45 12:56:46 -2458.444170 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102479 Iterations: 287 Function evaluations: 542 Current VFE: 1.10247942288 Energy of Supercell: -2462.39731972 Unrelaxed Cell Volume: 14779.022841 Current Relaxed Cell Volume: 14773.3667998 Current Relaxation Volume: 5.65604121198 Current Cell: [[2.45372836e+01 0.00000000e+00 0.00000000e+00] [1.70002360e-05 2.45372843e+01 0.00000000e+00] [2.83852818e-05 3.28186433e-05 2.45372847e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:56:59 -2458.444843 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.102479 Iterations: 222 Function evaluations: 453 Step Time Energy fmax FIRE: 0 12:57:10 -2458.444843 0.0007 FIRE: 1 12:57:10 -2458.444844 0.0007 FIRE: 2 12:57:10 -2458.444844 0.0006 FIRE: 3 12:57:10 -2458.444845 0.0005 FIRE: 4 12:57:10 -2458.444846 0.0003 FIRE: 5 12:57:10 -2458.444846 0.0002 FIRE: 6 12:57:10 -2458.444847 0.0002 FIRE: 7 12:57:10 -2458.444847 0.0003 FIRE: 8 12:57:10 -2458.444847 0.0003 FIRE: 9 12:57:10 -2458.444847 0.0003 FIRE: 10 12:57:10 -2458.444847 0.0003 FIRE: 11 12:57:10 -2458.444847 0.0002 FIRE: 12 12:57:10 -2458.444847 0.0001 FIRE: 13 12:57:10 -2458.444847 0.0001 FIRE: 14 12:57:10 -2458.444848 0.0001 FIRE: 15 12:57:10 -2458.444848 0.0001 FIRE: 16 12:57:10 -2458.444848 0.0001 FIRE: 17 12:57:10 -2458.444848 0.0001 FIRE: 18 12:57:10 -2458.444848 0.0001 FIRE: 19 12:57:10 -2458.444848 0.0001 Optimization terminated successfully. Current function value: 1.102475 Iterations: 231 Function evaluations: 517 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.10247500504 Vacancy Formation Energy (unrelaxed): 1.13888664865 Unrelaxed Cell Volume: 14779.022841 Relaxed Cell Volume: 14773.3667998 Relaxation Volume: 5.65604121198 Relaxed Cell Vector: [24.537282708156926, 1.9928770786201022e-05, 24.53728464623873, 1.8974205304371768e-05, 4.037762109340695e-06, 24.537287450211643] Unrelaxed Cell Vector: [24.54041522742, 0.0, 24.54041522742, 0.0, 0.0, 24.54041522742] Relaxed Cell: [[2.45372827e+01 0.00000000e+00 0.00000000e+00] [1.99287708e-05 2.45372846e+01 0.00000000e+00] [1.89742053e-05 4.03776211e-06 2.45372875e+01]] Unrelaxed Cell: [[24.54041523 0. 0. ] [ 0. 24.54041523 0. ] [ 0. 0. 24.54041523]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1388866486304323, 1.1388866486431652, 1.1388866486463485] Formation Energy By Size: [1.1020484062746618, 1.1023449508265912, 1.1024750050378316] Relaxation Volume By Size: [5.597282950399858, 5.639403307599423, 5.656041211983393] [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: [1.13888665 1.13888665] Fitting Results: (array([ 1.13888665e+00, -1.66987827e-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: [1.10204841 1.10234495] Fitting Results: (array([ 1.10265608, -0.03889109]), 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: [5.59728295 5.63940331] Fitting Results: (array([ 5.68359516, -5.52398127]), 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: [1.13888665 1.13888665] Fitting Results: (array([ 1.13888665e+00, -9.44467552e-10]), 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: [1.10234495 1.10247501] Fitting Results: (array([ 1.10265365, -0.03858751]), 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: [5.63940331 5.65604121] Fitting Results: (array([ 5.67889548, -4.93652108]), 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: [1.13888665 1.13888665 1.13888665] Fitting Results: (array([ 1.13888665e+00, -1.48541918e-09]), array([1.82534905e-24]), 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: [1.10204841 1.10234495 1.10247501] Fitting Results: (array([ 1.10265501, -0.03881389]), array([3.19672828e-13]), 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: [5.59728295 5.63940331 5.65604121] Fitting Results: (array([ 5.68152819, -5.37459136]), array([1.19709611e-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: [1.13888665 1.13888665 1.13888665] Fitting Results: (array([ 1.13888665e+00, 2.20169545e-09, -1.28003667e-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: [1.10204841 1.10234495 1.10247501] Fitting Results: (array([ 1.10265169, -0.03727089, -0.00535676]), 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: [5.59728295 5.63940331 5.65604121] Fitting Results: (array([ 5.67509838, -2.38867122, -10.36606576]), 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: [1.13888665 1.13888665 1.13888665] Fitting Results: (array([ 1.13888665e+00, 4.60659879e-10, -2.47431881e-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: [1.10204841 1.10234495 1.10247501] Fitting Results: (array([ 1.10265226, -0.03799949, -0.01035465]), 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: [5.59728295 5.63940331 5.65604121] Fitting Results: (array([ 5.67620421, -3.79860655, -20.03766926]), 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: [1.13888665 1.13888665 1.13888665] Fitting Results: (array([ 1.13888665e+00, -1.11239997e-10, -6.59746405e-08]), 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: [1.10204841 1.10234495 1.10247501] Fitting Results: (array([ 1.10265263, -0.03823882, -0.0276094 ]), 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: [5.59728295 5.63940331 5.65604121] Fitting Results: (array([ 5.67691666, -4.26174575, -53.42795843]), 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([1.1388866486565237, 1.1388866486507212]) list([1.138886648653972]) list([1.1388866486460327]) list([1.1388866486473983]) list([1.1388866486482774])] Formation Energy Fits By Size: [list([1.1026560795368112, 1.102653650932393]) list([1.102655011409837]) list([1.1026516887486901]) list([1.102652260197539]) list([1.1026526283621105])] Relaxation Volume Fits By Size: [list([5.683595157776012, 5.678895476247088]) list([5.681528186072623]) list([5.6750983825614645]) list([5.676204214198094]) list([5.676916662971749])] [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" 1.1388866486507212 "source-unit" "eV" "source-std-uncert-value" 4.4178468670022406e-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" 4.09006920457 "source-unit" "angstrom" } "host-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "host-c" { "source-value" 4.09006920457 "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" 2.84999689782154 "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" 4.09006920457 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09006920457 "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" 1.102653650932393 "source-unit" "eV" "source-std-uncert-value" 4.8339979131150205e-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" 4.09006920457 "source-unit" "angstrom" } "host-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "host-c" { "source-value" 4.09006920457 "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" 2.84999689782154 "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" 4.09006920457 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09006920457 "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" 5.678895476247088 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004005674354193909 } "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" 4.09006920457 "source-unit" "angstrom" } "host-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "host-c" { "source-value" 4.09006920457 "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" ] } } ]