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 SNAP_LiHuChen_2018_Cu__MO_529419924683_000 [3.6336620748043056] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.5346483 0. 0. ] [ 0. 14.5346483 0. ] [ 0. 0. 14.5346483]] Unrelaxed Cell Vector: [14.534648299217222, 0.0, 14.534648299217222, 0.0, 0.0, 14.534648299217222] Unrelaxed Cell Energy: -1049.9959238236468 Energy of Unrelaxed Cell With Vacancy: -1049.9959238236468 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:58 -1044.521180* 0.0408 FIRE: 1 19:10:58 -1044.521755* 0.0384 FIRE: 2 19:10:58 -1044.522770* 0.0338 FIRE: 3 19:10:58 -1044.523991* 0.0272 FIRE: 4 19:10:58 -1044.525144* 0.0192 FIRE: 5 19:10:58 -1044.525993* 0.0105 FIRE: 6 19:10:59 -1044.526411* 0.0085 FIRE: 7 19:10:59 -1044.526449* 0.0100 FIRE: 8 19:10:59 -1044.526464* 0.0099 FIRE: 9 19:10:59 -1044.526491* 0.0095 FIRE: 10 19:10:59 -1044.526530* 0.0091 FIRE: 11 19:10:59 -1044.526578* 0.0084 FIRE: 12 19:10:59 -1044.526631* 0.0077 FIRE: 13 19:10:59 -1044.526687* 0.0068 FIRE: 14 19:10:59 -1044.526741* 0.0059 FIRE: 15 19:10:59 -1044.526796* 0.0050 FIRE: 16 19:10:59 -1044.526845* 0.0040 FIRE: 17 19:10:59 -1044.526883* 0.0028 FIRE: 18 19:10:59 -1044.526906* 0.0025 FIRE: 19 19:10:59 -1044.526914* 0.0037 FIRE: 20 19:10:59 -1044.526915* 0.0036 FIRE: 21 19:10:59 -1044.526917* 0.0036 FIRE: 22 19:11:00 -1044.526920* 0.0034 FIRE: 23 19:11:00 -1044.526924* 0.0033 FIRE: 24 19:11:00 -1044.526928* 0.0031 FIRE: 25 19:11:00 -1044.526933* 0.0029 FIRE: 26 19:11:00 -1044.526938* 0.0027 FIRE: 27 19:11:00 -1044.526943* 0.0024 FIRE: 28 19:11:00 -1044.526949* 0.0020 FIRE: 29 19:11:00 -1044.526955* 0.0016 FIRE: 30 19:11:00 -1044.526961* 0.0012 FIRE: 31 19:11:00 -1044.526966* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366861 Iterations: 512 Function evaluations: 890 Current VFE: 1.3668609422747977 Energy of Supercell: -1049.9959238236468 Unrelaxed Cell Volume: 3070.531678278489 Current Relaxed Cell Volume: 3068.5938349063413 Current Relaxation Volume: 1.937843372147654 Current Cell: [[ 1.45315901e+01 0.00000000e+00 0.00000000e+00] [ 3.92328075e-09 1.45315902e+01 0.00000000e+00] [-1.31294638e-09 -1.72573496e-07 1.45315897e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:13 -1044.527516* 0.0014 FIRE: 1 19:12:13 -1044.527517* 0.0014 FIRE: 2 19:12:13 -1044.527520* 0.0013 FIRE: 3 19:12:14 -1044.527523* 0.0012 FIRE: 4 19:12:14 -1044.527526* 0.0010 FIRE: 5 19:12:14 -1044.527530* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366847 Iterations: 132 Function evaluations: 317 Current VFE: 1.3668469618085055 Energy of Supercell: -1049.9959238236468 Unrelaxed Cell Volume: 3070.531678278489 Current Relaxed Cell Volume: 3068.5881100237307 Current Relaxation Volume: 1.9435682547582473 Current Cell: [[ 1.45315811e+01 0.00000000e+00 0.00000000e+00] [ 3.95815111e-09 1.45315810e+01 0.00000000e+00] [-1.29637583e-09 -1.77075781e-07 1.45315808e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:47 -1044.527530* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.366847 Iterations: 99 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:03 -1044.527530* 0.0008 FIRE: 1 19:13:03 -1044.527531* 0.0008 FIRE: 2 19:13:03 -1044.527532* 0.0008 FIRE: 3 19:13:03 -1044.527533* 0.0007 FIRE: 4 19:13:03 -1044.527535* 0.0006 FIRE: 5 19:13:03 -1044.527537* 0.0005 FIRE: 6 19:13:03 -1044.527539* 0.0004 FIRE: 7 19:13:03 -1044.527541* 0.0003 FIRE: 8 19:13:03 -1044.527542* 0.0002 FIRE: 9 19:13:03 -1044.527544* 0.0001 FIRE: 10 19:13:03 -1044.527544* 0.0001 FIRE: 11 19:13:03 -1044.527544* 0.0001 FIRE: 12 19:13:04 -1044.527544* 0.0001 FIRE: 13 19:13:04 -1044.527544* 0.0001 FIRE: 14 19:13:04 -1044.527544* 0.0001 FIRE: 15 19:13:04 -1044.527544* 0.0000 FIRE: 16 19:13:04 -1044.527544* 0.0000 FIRE: 17 19:13:04 -1044.527544* 0.0000 FIRE: 18 19:13:04 -1044.527544* 0.0000 FIRE: 19 19:13:04 -1044.527544* 0.0000 FIRE: 20 19:13:04 -1044.527544* 0.0000 Optimization terminated successfully. Current function value: 1.366833 Iterations: 180 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.366833116693897 Vacancy Formation Energy (unrelaxed): 1.3731973771421053 Unrelaxed Cell Volume: 3070.531678278489 Relaxed Cell Volume: 3068.5881100237307 Relaxation Volume: 1.9435682547582473 Relaxed Cell Vector: [14.53156202936352, 4.037732160842124e-09, 14.531561565863129, -1.2812908861179147e-09, -1.8184345574618312e-07, 14.531561746706515] Unrelaxed Cell Vector: [14.534648299217222, 0.0, 14.534648299217222, 0.0, 0.0, 14.534648299217222] Relaxed Cell: [[ 1.45315620e+01 0.00000000e+00 0.00000000e+00] [ 4.03773216e-09 1.45315616e+01 0.00000000e+00] [-1.28129089e-09 -1.81843456e-07 1.45315617e+01]] Unrelaxed Cell: [[14.5346483 0. 0. ] [ 0. 14.5346483 0. ] [ 0. 0. 14.5346483]] Supercell Size: 5 Unrelaxed Cell: [[18.16831037 0. 0. ] [ 0. 18.16831037 0. ] [ 0. 0. 18.16831037]] Unrelaxed Cell Vector: [18.168310374021527, 0.0, 18.168310374021527, 0.0, 0.0, 18.168310374021527] Unrelaxed Cell Energy: -2050.7732887180337 Energy of Unrelaxed Cell With Vacancy: -2050.7732887180337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:51 -2045.298545* 0.0408 FIRE: 1 19:13:51 -2045.299120* 0.0384 FIRE: 2 19:13:51 -2045.300135* 0.0338 FIRE: 3 19:13:51 -2045.301356* 0.0272 FIRE: 4 19:13:51 -2045.302509* 0.0192 FIRE: 5 19:13:51 -2045.303358* 0.0105 FIRE: 6 19:13:51 -2045.303775* 0.0085 FIRE: 7 19:13:51 -2045.303813* 0.0100 FIRE: 8 19:13:51 -2045.303827* 0.0099 FIRE: 9 19:13:52 -2045.303855* 0.0095 FIRE: 10 19:13:52 -2045.303895* 0.0091 FIRE: 11 19:13:52 -2045.303944* 0.0085 FIRE: 12 19:13:52 -2045.303999* 0.0077 FIRE: 13 19:13:52 -2045.304056* 0.0068 FIRE: 14 19:13:52 -2045.304112* 0.0059 FIRE: 15 19:13:52 -2045.304170* 0.0051 FIRE: 16 19:13:52 -2045.304224* 0.0041 FIRE: 17 19:13:52 -2045.304269* 0.0030 FIRE: 18 19:13:53 -2045.304302* 0.0026 FIRE: 19 19:13:53 -2045.304322* 0.0037 FIRE: 20 19:13:53 -2045.304335* 0.0045 FIRE: 21 19:13:53 -2045.304351* 0.0048 FIRE: 22 19:13:53 -2045.304375* 0.0044 FIRE: 23 19:13:53 -2045.304407* 0.0033 FIRE: 24 19:13:53 -2045.304435* 0.0022 FIRE: 25 19:13:53 -2045.304443* 0.0013 FIRE: 26 19:13:53 -2045.304444* 0.0013 FIRE: 27 19:13:53 -2045.304446* 0.0012 FIRE: 28 19:13:53 -2045.304448* 0.0012 FIRE: 29 19:13:53 -2045.304452* 0.0011 FIRE: 30 19:13:53 -2045.304455* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367001 Iterations: 514 Function evaluations: 884 Current VFE: 1.3670010748542154 Energy of Supercell: -2050.7732887180337 Unrelaxed Cell Volume: 5997.1321841376675 Current Relaxed Cell Volume: 5995.185383069311 Current Relaxation Volume: 1.9468010683567627 Current Cell: [[ 1.81663441e+01 0.00000000e+00 0.00000000e+00] [ 1.55885882e-07 1.81663440e+01 0.00000000e+00] [ 8.74444352e-08 -1.71017319e-07 1.81663446e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:06 -2045.304741* 0.0010 FIRE: 1 19:16:06 -2045.304742* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367000 Iterations: 123 Function evaluations: 285 Current VFE: 1.3670002755977748 Energy of Supercell: -2050.7732887180337 Unrelaxed Cell Volume: 5997.1321841376675 Current Relaxed Cell Volume: 5995.185382599269 Current Relaxation Volume: 1.9468015383981765 Current Cell: [[ 1.81663442e+01 0.00000000e+00 0.00000000e+00] [ 1.59397924e-07 1.81663442e+01 0.00000000e+00] [ 8.70997953e-08 -1.71834167e-07 1.81663443e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:46 -2045.304742* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367000 Iterations: 104 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:17:25 -2045.304742* 0.0010 FIRE: 1 19:17:25 -2045.304743* 0.0009 FIRE: 2 19:17:25 -2045.304744* 0.0009 FIRE: 3 19:17:25 -2045.304746* 0.0008 FIRE: 4 19:17:25 -2045.304748* 0.0007 FIRE: 5 19:17:25 -2045.304750* 0.0006 FIRE: 6 19:17:25 -2045.304751* 0.0004 FIRE: 7 19:17:25 -2045.304752* 0.0003 FIRE: 8 19:17:26 -2045.304753* 0.0002 FIRE: 9 19:17:26 -2045.304753* 0.0002 FIRE: 10 19:17:26 -2045.304753* 0.0002 FIRE: 11 19:17:26 -2045.304753* 0.0002 FIRE: 12 19:17:26 -2045.304753* 0.0001 FIRE: 13 19:17:26 -2045.304753* 0.0001 FIRE: 14 19:17:26 -2045.304753* 0.0001 FIRE: 15 19:17:26 -2045.304753* 0.0001 FIRE: 16 19:17:26 -2045.304753* 0.0001 FIRE: 17 19:17:27 -2045.304753* 0.0001 FIRE: 18 19:17:27 -2045.304753* 0.0001 FIRE: 19 19:17:27 -2045.304754* 0.0000 FIRE: 20 19:17:27 -2045.304754* 0.0001 Optimization terminated successfully. Current function value: 1.366989 Iterations: 168 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.366988621126211 Vacancy Formation Energy (unrelaxed): 1.373197377141878 Unrelaxed Cell Volume: 5997.1321841376675 Relaxed Cell Volume: 5995.185382599269 Relaxation Volume: 1.9468015383981765 Relaxed Cell Vector: [18.166344059118998, 1.634187925897202e-07, 18.16634391455475, 8.63778923283989e-08, -1.7460347564838156e-07, 18.166343803496197] Unrelaxed Cell Vector: [18.168310374021527, 0.0, 18.168310374021527, 0.0, 0.0, 18.168310374021527] Relaxed Cell: [[ 1.81663441e+01 0.00000000e+00 0.00000000e+00] [ 1.63418793e-07 1.81663439e+01 0.00000000e+00] [ 8.63778923e-08 -1.74603476e-07 1.81663438e+01]] Unrelaxed Cell: [[18.16831037 0. 0. ] [ 0. 18.16831037 0. ] [ 0. 0. 18.16831037]] Supercell Size: 6 Unrelaxed Cell: [[21.80197245 0. 0. ] [ 0. 21.80197245 0. ] [ 0. 0. 21.80197245]] Unrelaxed Cell Vector: [21.801972448825833, 0.0, 21.801972448825833, 0.0, 0.0, 21.801972448825833] Unrelaxed Cell Energy: -3543.7362429048244 Energy of Unrelaxed Cell With Vacancy: -3543.7362429048244 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:18:30 -3538.261499* 0.0408 FIRE: 1 19:18:30 -3538.262074* 0.0384 FIRE: 2 19:18:30 -3538.263089* 0.0338 FIRE: 3 19:18:31 -3538.264310* 0.0272 FIRE: 4 19:18:31 -3538.265463* 0.0192 FIRE: 5 19:18:31 -3538.266312* 0.0105 FIRE: 6 19:18:32 -3538.266729* 0.0085 FIRE: 7 19:18:32 -3538.266767* 0.0100 FIRE: 8 19:18:33 -3538.266782* 0.0099 FIRE: 9 19:18:33 -3538.266810* 0.0095 FIRE: 10 19:18:33 -3538.266850* 0.0091 FIRE: 11 19:18:34 -3538.266898* 0.0085 FIRE: 12 19:18:34 -3538.266953* 0.0077 FIRE: 13 19:18:34 -3538.267011* 0.0068 FIRE: 14 19:18:35 -3538.267068* 0.0059 FIRE: 15 19:18:35 -3538.267126* 0.0051 FIRE: 16 19:18:35 -3538.267180* 0.0041 FIRE: 17 19:18:36 -3538.267226* 0.0030 FIRE: 18 19:18:36 -3538.267260* 0.0026 FIRE: 19 19:18:36 -3538.267282* 0.0037 FIRE: 20 19:18:37 -3538.267299* 0.0045 FIRE: 21 19:18:37 -3538.267319* 0.0048 FIRE: 22 19:18:37 -3538.267349* 0.0044 FIRE: 23 19:18:37 -3538.267389* 0.0034 FIRE: 24 19:18:37 -3538.267428* 0.0022 FIRE: 25 19:18:37 -3538.267447* 0.0012 FIRE: 26 19:18:38 -3538.267448* 0.0012 FIRE: 27 19:18:38 -3538.267451* 0.0011 FIRE: 28 19:18:38 -3538.267454* 0.0010 FIRE: 29 19:18:39 -3538.267457* 0.0009 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367074 Iterations: 418 Function evaluations: 742 Current VFE: 1.367073646033532 Energy of Supercell: -3543.7362429048244 Unrelaxed Cell Volume: 10363.044414189897 Current Relaxed Cell Volume: 10361.102890886239 Current Relaxation Volume: 1.9415233036579593 Current Cell: [[ 2.18006107e+01 0.00000000e+00 0.00000000e+00] [ 1.13055223e-07 2.18006110e+01 0.00000000e+00] [-3.42776888e-07 3.05287897e-07 2.18006108e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:21:07 -3538.267623* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.367074 Iterations: 107 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:21:53 -3538.267623* 0.0009 FIRE: 1 19:21:53 -3538.267624* 0.0009 FIRE: 2 19:21:53 -3538.267627* 0.0008 FIRE: 3 19:21:53 -3538.267630* 0.0007 FIRE: 4 19:21:53 -3538.267633* 0.0006 FIRE: 5 19:21:53 -3538.267637* 0.0005 FIRE: 6 19:21:54 -3538.267640* 0.0004 FIRE: 7 19:21:54 -3538.267642* 0.0004 FIRE: 8 19:21:54 -3538.267644* 0.0003 FIRE: 9 19:21:54 -3538.267645* 0.0003 FIRE: 10 19:21:54 -3538.267645* 0.0003 FIRE: 11 19:21:54 -3538.267646* 0.0003 FIRE: 12 19:21:54 -3538.267646* 0.0003 FIRE: 13 19:21:55 -3538.267646* 0.0003 FIRE: 14 19:21:55 -3538.267646* 0.0003 FIRE: 15 19:21:55 -3538.267646* 0.0003 FIRE: 16 19:21:55 -3538.267646* 0.0002 FIRE: 17 19:21:55 -3538.267646* 0.0002 FIRE: 18 19:21:55 -3538.267647* 0.0002 FIRE: 19 19:21:56 -3538.267647* 0.0002 FIRE: 20 19:21:56 -3538.267647* 0.0001 Optimization terminated successfully. Current function value: 1.367049 Iterations: 152 Function evaluations: 392 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.367049486249016 Vacancy Formation Energy (unrelaxed): 1.373197377141878 Unrelaxed Cell Volume: 10363.044414189897 Relaxed Cell Volume: 10361.102890886239 Relaxation Volume: 1.9415233036579593 Relaxed Cell Vector: [21.800610244891345, 1.1449599131667543e-07, 21.800610557295176, -3.4828047535345607e-07, 3.097377661894462e-07, 21.800610116999543] Unrelaxed Cell Vector: [21.801972448825833, 0.0, 21.801972448825833, 0.0, 0.0, 21.801972448825833] Relaxed Cell: [[ 2.18006102e+01 0.00000000e+00 0.00000000e+00] [ 1.14495991e-07 2.18006106e+01 0.00000000e+00] [-3.48280475e-07 3.09737766e-07 2.18006101e+01]] Unrelaxed Cell: [[21.80197245 0. 0. ] [ 0. 21.80197245 0. ] [ 0. 0. 21.80197245]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3731973771421053, 1.373197377141878, 1.373197377141878] Formation Energy By Size: [1.366833116693897, 1.366988621126211, 1.367049486249016] Relaxation Volume By Size: [1.9435682547582473, 1.9468015383981765, 1.9415233036579593] [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: [1.37319738 1.37319738] Fitting Results: (array([1.37319738e+00, 2.98163065e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.36683312 1.36698862] Fitting Results: (array([ 1.36715177, -0.02039402]), 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: [1.94356825 1.94680154] Fitting Results: (array([ 1.95019384, -0.4240372 ]), 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: [1.37319738 1.37319738] Fitting Results: (array([1.37319738e+00, 2.03669892e-19]), 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: [1.36698862 1.36704949] Fitting Results: (array([ 1.36713309, -0.01805888]), 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: [1.94680154 1.9415233 ] Fitting Results: (array([1.93427298, 1.56606965]), 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: [1.37319738 1.37319738 1.37319738] Fitting Results: (array([1.37319738e+00, 2.22662929e-11]), array([3.09269831e-27]), 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: [1.36683312 1.36698862 1.36704949] Fitting Results: (array([ 1.36714356, -0.0198002 ]), array([1.89146571e-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: [1.94356825 1.94680154 1.9415233 ] Fitting Results: (array([1.94319167, 0.08204286]), array([1.37380446e-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: [1.37319738 1.37319738 1.37319738] Fitting Results: (array([ 1.37319738e+00, -1.29502484e-10, 5.26887905e-10]), 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: [1.36683312 1.36698862 1.36704949] Fitting Results: (array([ 1.367118 , -0.00793124, -0.04120488]), 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: [1.94356825 1.94680154 1.9415233 ] Fitting Results: (array([ 1.92140977, 10.19728166, -35.11655557]), 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: [1.37319738 1.37319738 1.37319738] Fitting Results: (array([ 1.37319738e+00, -5.78380770e-11, 1.01847758e-09]), 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: [1.36683312 1.36698862 1.36704949] Fitting Results: (array([ 1.36712239, -0.0135357 , -0.07964929]), 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: [1.94356825 1.94680154 1.9415233 ] Fitting Results: (array([ 1.92515594, 5.42092062, -67.8805192 ]), 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: [1.37319738 1.37319738 1.37319738] Fitting Results: (array([ 1.37319738e+00, -3.42975870e-11, 2.71564408e-09]), 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: [1.36683312 1.36698862 1.36704949] Fitting Results: (array([ 1.36712523, -0.01537667, -0.21237496]), 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: [1.94356825 1.94680154 1.9415233 ] Fitting Results: (array([ 1.92756946, 3.85196922, -180.9949806 ]), 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: [[1.3731973771416386, 1.3731973771418782], [1.3731973771417438], [1.3731973771420716], [1.3731973771420154], [1.3731973771419783]] Formation Energy Fits By Size: [[1.3671517733174907, 1.3671330921869347], [1.3671435571505], [1.367117998823174], [1.3671223944795716], [1.3671252264477527]] Relaxation Volume Fits By Size: [[1.950193835987609, 1.9342729812126067], [1.9431916686894306], [1.921409774043398], [1.9251559395620603], [1.927569463412604]] [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" 1.3731973771418782 "source-unit" "eV" "source-std-uncert-value" 2.4159784516086802e-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" 3.6336620748043056 "source-unit" "angstrom" } "host-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "host-c" { "source-value" 3.6336620748043056 "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" 4.101546577436113 "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" 3.6336620748043056 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6336620748043056 "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" 1.3671330921869347 "source-unit" "eV" "source-std-uncert-value" 2.8486923622488687e-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" 3.6336620748043056 "source-unit" "angstrom" } "host-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "host-c" { "source-value" 3.6336620748043056 "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" 4.101546577436113 "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" 3.6336620748043056 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6336620748043056 "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" 1.9342729812126067 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012884503383338871 } "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" 3.6336620748043056 "source-unit" "angstrom" } "host-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "host-c" { "source-value" 3.6336620748043056 "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" ] } } ]