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: Al fcc EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 [4.0452705174700005] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.18108207 0. 0. ] [ 0. 16.18108207 0. ] [ 0. 0. 16.18108207]] Unrelaxed Cell Vector: [16.181082069880002, 0.0, 16.181082069880002, 0.0, 0.0, 16.181082069880002] Unrelaxed Cell Energy: -873.128188448 Energy of Unrelaxed Cell With Vacancy: -873.128188448 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:40:18 -869.040592 0.0668 FIRE: 1 23:40:18 -869.041390 0.0649 FIRE: 2 23:40:18 -869.042900 0.0611 FIRE: 3 23:40:18 -869.044964 0.0556 FIRE: 4 23:40:18 -869.047369 0.0485 FIRE: 5 23:40:18 -869.049873 0.0400 FIRE: 6 23:40:18 -869.052237 0.0304 FIRE: 7 23:40:18 -869.054254 0.0201 FIRE: 8 23:40:18 -869.055903 0.0112 FIRE: 9 23:40:18 -869.056922 0.0080 FIRE: 10 23:40:18 -869.057169 0.0139 FIRE: 11 23:40:18 -869.057194 0.0136 FIRE: 12 23:40:18 -869.057243 0.0131 FIRE: 13 23:40:18 -869.057313 0.0123 FIRE: 14 23:40:18 -869.057400 0.0113 FIRE: 15 23:40:18 -869.057497 0.0100 FIRE: 16 23:40:18 -869.057599 0.0086 FIRE: 17 23:40:18 -869.057701 0.0070 FIRE: 18 23:40:18 -869.057805 0.0051 FIRE: 19 23:40:18 -869.057904 0.0037 FIRE: 20 23:40:18 -869.057985 0.0032 FIRE: 21 23:40:18 -869.058037 0.0025 FIRE: 22 23:40:18 -869.058055 0.0040 FIRE: 23 23:40:18 -869.058056 0.0040 FIRE: 24 23:40:18 -869.058058 0.0039 FIRE: 25 23:40:18 -869.058061 0.0038 FIRE: 26 23:40:18 -869.058065 0.0036 FIRE: 27 23:40:18 -869.058070 0.0034 FIRE: 28 23:40:18 -869.058075 0.0031 FIRE: 29 23:40:18 -869.058080 0.0028 FIRE: 30 23:40:18 -869.058086 0.0025 FIRE: 31 23:40:18 -869.058092 0.0020 FIRE: 32 23:40:18 -869.058098 0.0015 FIRE: 33 23:40:18 -869.058104 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657675 Iterations: 398 Function evaluations: 723 Current VFE: 0.657674863102 Energy of Supercell: -873.128188448 Unrelaxed Cell Volume: 4236.65092185 Current Relaxed Cell Volume: 4231.13159716 Current Relaxation Volume: 5.51932468685 Current Cell: [[1.61740514e+01 0.00000000e+00 0.00000000e+00] [4.68332315e-06 1.61740533e+01 0.00000000e+00] [3.31284198e-06 6.28713810e-06 1.61740524e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:40:31 -869.059857 0.0020 FIRE: 1 23:40:31 -869.059857 0.0019 FIRE: 2 23:40:31 -869.059859 0.0018 FIRE: 3 23:40:31 -869.059861 0.0015 FIRE: 4 23:40:31 -869.059863 0.0013 FIRE: 5 23:40:31 -869.059866 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657666 Iterations: 140 Function evaluations: 325 Current VFE: 0.65766591431 Energy of Supercell: -873.128188448 Unrelaxed Cell Volume: 4236.65092185 Current Relaxed Cell Volume: 4231.12756338 Current Relaxation Volume: 5.52335846977 Current Cell: [[1.61740472e+01 0.00000000e+00 0.00000000e+00] [4.77851129e-06 1.61740477e+01 0.00000000e+00] [3.38732446e-06 6.23911110e-06 1.61740467e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:40:37 -869.059866 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.657666 Iterations: 115 Function evaluations: 285 Step Time Energy fmax FIRE: 0 23:40:42 -869.059866 0.0010 FIRE: 1 23:40:42 -869.059866 0.0009 FIRE: 2 23:40:42 -869.059866 0.0009 FIRE: 3 23:40:42 -869.059867 0.0008 FIRE: 4 23:40:42 -869.059868 0.0007 FIRE: 5 23:40:42 -869.059870 0.0006 FIRE: 6 23:40:42 -869.059871 0.0004 FIRE: 7 23:40:42 -869.059872 0.0004 FIRE: 8 23:40:42 -869.059873 0.0003 FIRE: 9 23:40:42 -869.059874 0.0003 FIRE: 10 23:40:42 -869.059875 0.0002 FIRE: 11 23:40:42 -869.059875 0.0002 FIRE: 12 23:40:42 -869.059875 0.0002 FIRE: 13 23:40:42 -869.059875 0.0002 FIRE: 14 23:40:42 -869.059875 0.0002 FIRE: 15 23:40:42 -869.059875 0.0002 FIRE: 16 23:40:42 -869.059875 0.0002 FIRE: 17 23:40:42 -869.059875 0.0001 FIRE: 18 23:40:42 -869.059875 0.0001 FIRE: 19 23:40:42 -869.059875 0.0001 Optimization terminated successfully. Current function value: 0.657656 Iterations: 204 Function evaluations: 455 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.657656341269 Vacancy Formation Energy (unrelaxed): 0.676939265223 Unrelaxed Cell Volume: 4236.65092185 Relaxed Cell Volume: 4231.12756338 Relaxation Volume: 5.52335846977 Relaxed Cell Vector: [16.174048868630578, 4.947097403219251e-06, 16.174048500241533, 3.4876934212995704e-06, 6.163504562229004e-06, 16.17404865374963] Unrelaxed Cell Vector: [16.181082069880002, 0.0, 16.181082069880002, 0.0, 0.0, 16.181082069880002] Relaxed Cell: [[1.61740489e+01 0.00000000e+00 0.00000000e+00] [4.94709740e-06 1.61740485e+01 0.00000000e+00] [3.48769342e-06 6.16350456e-06 1.61740487e+01]] Unrelaxed Cell: [[16.18108207 0. 0. ] [ 0. 16.18108207 0. ] [ 0. 0. 16.18108207]] Supercell Size: 5 Unrelaxed Cell: [[20.22635259 0. 0. ] [ 0. 20.22635259 0. ] [ 0. 0. 20.22635259]] Unrelaxed Cell Vector: [20.226352587350004, 0.0, 20.226352587350004, 0.0, 0.0, 20.226352587350004] Unrelaxed Cell Energy: -1705.32849306 Energy of Unrelaxed Cell With Vacancy: -1705.32849306 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:40:51 -1701.240897 0.0668 FIRE: 1 23:40:51 -1701.241694 0.0649 FIRE: 2 23:40:51 -1701.243205 0.0611 FIRE: 3 23:40:51 -1701.245270 0.0556 FIRE: 4 23:40:51 -1701.247677 0.0485 FIRE: 5 23:40:51 -1701.250185 0.0400 FIRE: 6 23:40:51 -1701.252556 0.0304 FIRE: 7 23:40:51 -1701.254587 0.0202 FIRE: 8 23:40:51 -1701.256261 0.0113 FIRE: 9 23:40:51 -1701.257326 0.0082 FIRE: 10 23:40:51 -1701.257648 0.0138 FIRE: 11 23:40:51 -1701.257676 0.0135 FIRE: 12 23:40:51 -1701.257729 0.0130 FIRE: 13 23:40:51 -1701.257806 0.0122 FIRE: 14 23:40:51 -1701.257900 0.0111 FIRE: 15 23:40:51 -1701.258008 0.0099 FIRE: 16 23:40:51 -1701.258122 0.0084 FIRE: 17 23:40:51 -1701.258237 0.0069 FIRE: 18 23:40:51 -1701.258358 0.0050 FIRE: 19 23:40:51 -1701.258478 0.0040 FIRE: 20 23:40:51 -1701.258585 0.0035 FIRE: 21 23:40:51 -1701.258671 0.0029 FIRE: 22 23:40:51 -1701.258730 0.0042 FIRE: 23 23:40:51 -1701.258766 0.0058 FIRE: 24 23:40:51 -1701.258789 0.0067 FIRE: 25 23:40:51 -1701.258809 0.0065 FIRE: 26 23:40:51 -1701.258831 0.0054 FIRE: 27 23:40:51 -1701.258850 0.0033 FIRE: 28 23:40:51 -1701.258854 0.0033 FIRE: 29 23:40:51 -1701.258862 0.0031 FIRE: 30 23:40:51 -1701.258874 0.0029 FIRE: 31 23:40:51 -1701.258888 0.0026 FIRE: 32 23:40:51 -1701.258902 0.0022 FIRE: 33 23:40:51 -1701.258916 0.0018 FIRE: 34 23:40:51 -1701.258927 0.0014 FIRE: 35 23:40:51 -1701.258937 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658006 Iterations: 275 Function evaluations: 537 Current VFE: 0.658006151506 Energy of Supercell: -1705.32849306 Unrelaxed Cell Volume: 8274.70883173 Current Relaxed Cell Volume: 8269.19657534 Current Relaxation Volume: 5.5122563949 Current Cell: [[ 2.02218617e+01 0.00000000e+00 0.00000000e+00] [ 8.11248485e-05 2.02218587e+01 0.00000000e+00] [ 4.00565552e-05 -5.98414493e-06 2.02218605e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:41:11 -1701.259830 0.0013 FIRE: 1 23:41:11 -1701.259831 0.0013 FIRE: 2 23:41:11 -1701.259832 0.0011 FIRE: 3 23:41:11 -1701.259834 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658002 Iterations: 192 Function evaluations: 404 Current VFE: 0.658002379303 Energy of Supercell: -1705.32849306 Unrelaxed Cell Volume: 8274.70883173 Current Relaxed Cell Volume: 8269.19449969 Current Relaxation Volume: 5.51433204186 Current Cell: [[ 2.02218572e+01 0.00000000e+00 0.00000000e+00] [-3.04195044e-06 2.02218585e+01 0.00000000e+00] [ 3.08671007e-06 -1.25549064e-05 2.02218600e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:41:23 -1701.259834 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658002 Iterations: 99 Function evaluations: 264 Step Time Energy fmax FIRE: 0 23:41:28 -1701.259834 0.0010 FIRE: 1 23:41:28 -1701.259834 0.0009 FIRE: 2 23:41:28 -1701.259835 0.0008 FIRE: 3 23:41:28 -1701.259836 0.0007 FIRE: 4 23:41:28 -1701.259838 0.0006 FIRE: 5 23:41:28 -1701.259839 0.0005 FIRE: 6 23:41:28 -1701.259841 0.0005 FIRE: 7 23:41:28 -1701.259842 0.0004 FIRE: 8 23:41:28 -1701.259843 0.0003 FIRE: 9 23:41:28 -1701.259844 0.0003 FIRE: 10 23:41:28 -1701.259845 0.0005 FIRE: 11 23:41:28 -1701.259845 0.0005 FIRE: 12 23:41:28 -1701.259846 0.0004 FIRE: 13 23:41:28 -1701.259846 0.0004 FIRE: 14 23:41:28 -1701.259846 0.0004 FIRE: 15 23:41:28 -1701.259846 0.0004 FIRE: 16 23:41:28 -1701.259846 0.0003 FIRE: 17 23:41:28 -1701.259846 0.0003 FIRE: 18 23:41:28 -1701.259846 0.0002 FIRE: 19 23:41:28 -1701.259846 0.0002 Optimization terminated successfully. Current function value: 0.657990 Iterations: 194 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.657989723722 Vacancy Formation Energy (unrelaxed): 0.676939265195 Unrelaxed Cell Volume: 8274.70883173 Relaxed Cell Volume: 8269.19449969 Relaxation Volume: 5.51433204186 Relaxed Cell Vector: [20.22185041724539, -3.1172980987896497e-06, 20.221850985980577, 3.149748341781753e-06, -1.2341281776573035e-05, 20.221849767393294] Unrelaxed Cell Vector: [20.226352587350004, 0.0, 20.226352587350004, 0.0, 0.0, 20.226352587350004] Relaxed Cell: [[ 2.02218504e+01 0.00000000e+00 0.00000000e+00] [-3.11729810e-06 2.02218510e+01 0.00000000e+00] [ 3.14974834e-06 -1.23412818e-05 2.02218498e+01]] Unrelaxed Cell: [[20.22635259 0. 0. ] [ 0. 20.22635259 0. ] [ 0. 0. 20.22635259]] Supercell Size: 6 Unrelaxed Cell: [[24.2716231 0. 0. ] [ 0. 24.2716231 0. ] [ 0. 0. 24.2716231]] Unrelaxed Cell Vector: [24.27162310482, 0.0, 24.27162310482, 0.0, 0.0, 24.27162310482] Unrelaxed Cell Energy: -2946.80763601 Energy of Unrelaxed Cell With Vacancy: -2946.80763601 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:41:43 -2942.720040 0.0668 FIRE: 1 23:41:43 -2942.720837 0.0649 FIRE: 2 23:41:43 -2942.722348 0.0611 FIRE: 3 23:41:43 -2942.724413 0.0556 FIRE: 4 23:41:43 -2942.726820 0.0485 FIRE: 5 23:41:43 -2942.729328 0.0400 FIRE: 6 23:41:43 -2942.731700 0.0304 FIRE: 7 23:41:43 -2942.733732 0.0202 FIRE: 8 23:41:43 -2942.735409 0.0113 FIRE: 9 23:41:43 -2942.736479 0.0082 FIRE: 10 23:41:43 -2942.736812 0.0138 FIRE: 11 23:41:43 -2942.736841 0.0135 FIRE: 12 23:41:43 -2942.736895 0.0130 FIRE: 13 23:41:43 -2942.736973 0.0122 FIRE: 14 23:41:43 -2942.737070 0.0111 FIRE: 15 23:41:43 -2942.737181 0.0099 FIRE: 16 23:41:43 -2942.737299 0.0084 FIRE: 17 23:41:43 -2942.737418 0.0069 FIRE: 18 23:41:43 -2942.737545 0.0050 FIRE: 19 23:41:43 -2942.737671 0.0040 FIRE: 20 23:41:43 -2942.737788 0.0036 FIRE: 21 23:41:43 -2942.737886 0.0030 FIRE: 22 23:41:43 -2942.737961 0.0042 FIRE: 23 23:41:44 -2942.738017 0.0058 FIRE: 24 23:41:44 -2942.738062 0.0067 FIRE: 25 23:41:44 -2942.738109 0.0067 FIRE: 26 23:41:44 -2942.738160 0.0055 FIRE: 27 23:41:44 -2942.738208 0.0034 FIRE: 28 23:41:44 -2942.738237 0.0023 FIRE: 29 23:41:44 -2942.738240 0.0023 FIRE: 30 23:41:44 -2942.738247 0.0021 FIRE: 31 23:41:44 -2942.738257 0.0019 FIRE: 32 23:41:44 -2942.738268 0.0017 FIRE: 33 23:41:44 -2942.738279 0.0014 FIRE: 34 23:41:44 -2942.738290 0.0012 FIRE: 35 23:41:44 -2942.738299 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658164 Iterations: 173 Function evaluations: 382 Current VFE: 0.658163646294 Energy of Supercell: -2946.80763601 Unrelaxed Cell Volume: 14298.6968612 Current Relaxed Cell Volume: 14293.1808272 Current Relaxation Volume: 5.51603402467 Current Cell: [[ 2.42685035e+01 0.00000000e+00 0.00000000e+00] [ 1.22448720e-04 2.42685010e+01 0.00000000e+00] [ 2.65045277e-05 -2.83141715e-05 2.42685003e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:42:04 -2942.738815 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.658164 Iterations: 177 Function evaluations: 388 Step Time Energy fmax FIRE: 0 23:42:24 -2942.738815 0.0009 FIRE: 1 23:42:24 -2942.738816 0.0008 FIRE: 2 23:42:24 -2942.738818 0.0008 FIRE: 3 23:42:24 -2942.738820 0.0008 FIRE: 4 23:42:24 -2942.738823 0.0007 FIRE: 5 23:42:24 -2942.738825 0.0007 FIRE: 6 23:42:24 -2942.738828 0.0006 FIRE: 7 23:42:24 -2942.738831 0.0005 FIRE: 8 23:42:24 -2942.738833 0.0004 FIRE: 9 23:42:24 -2942.738835 0.0004 FIRE: 10 23:42:24 -2942.738837 0.0004 FIRE: 11 23:42:24 -2942.738837 0.0004 FIRE: 12 23:42:24 -2942.738837 0.0004 FIRE: 13 23:42:24 -2942.738837 0.0004 FIRE: 14 23:42:24 -2942.738837 0.0004 FIRE: 15 23:42:24 -2942.738837 0.0004 FIRE: 16 23:42:24 -2942.738838 0.0003 FIRE: 17 23:42:24 -2942.738838 0.0003 FIRE: 18 23:42:24 -2942.738838 0.0002 FIRE: 19 23:42:24 -2942.738838 0.0002 Optimization terminated successfully. Current function value: 0.658141 Iterations: 233 Function evaluations: 506 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.658141095392 Vacancy Formation Energy (unrelaxed): 0.67693926523 Unrelaxed Cell Volume: 14298.6968612 Relaxed Cell Volume: 14293.1808272 Relaxation Volume: 5.51603402467 Relaxed Cell Vector: [24.268492306173883, -5.199250090012596e-07, 24.268499221457674, 3.488648613870868e-05, -3.0130506359668165e-05, 24.26849807498163] Unrelaxed Cell Vector: [24.27162310482, 0.0, 24.27162310482, 0.0, 0.0, 24.27162310482] Relaxed Cell: [[ 2.42684923e+01 0.00000000e+00 0.00000000e+00] [-5.19925009e-07 2.42684992e+01 0.00000000e+00] [ 3.48864861e-05 -3.01305064e-05 2.42684981e+01]] Unrelaxed Cell: [[24.2716231 0. 0. ] [ 0. 24.2716231 0. ] [ 0. 0. 24.2716231]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6769392652232682, 0.6769392651945054, 0.676939265229521] Formation Energy By Size: [0.6576563412692167, 0.6579897237215846, 0.6581410953917839] Relaxation Volume By Size: [5.523358469773484, 5.514332041857415, 5.516034024665714] [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: [0.67693927 0.67693927] Fitting Results: (array([6.76939265e-01, 3.77215485e-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: [0.65765634 0.65798972] Fitting Results: (array([ 0.6583395 , -0.04372229]), 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: [5.52335847 5.51433204] Fitting Results: (array([5.50486169, 1.18379383]), 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: [0.67693927 0.67693927] Fitting Results: (array([ 6.76939265e-01, -1.03892362e-08]), 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: [0.65798972 0.6581411 ] Fitting Results: (array([ 0.65834902, -0.04491247]), 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: [5.51433204 5.51603402] Fitting Results: (array([ 5.51837191, -0.50498391]), 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: [0.67693927 0.67693927 0.67693927] Fitting Results: (array([6.76939265e-01, 1.70944494e-10]), array([6.95638266e-22]), 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: [0.65765634 0.65798972 0.6581411 ] Fitting Results: (array([ 0.65834369, -0.04402495]), array([4.91361234e-12]), 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: [5.52335847 5.51433204 5.51603402] Fitting Results: (array([5.51080364, 0.75434113]), array([9.89275204e-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: [0.67693927 0.67693927 0.67693927] Fitting Results: (array([ 6.76939265e-01, -7.18079895e-08, 2.49885572e-07]), 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: [0.65765634 0.65798972 0.6581411 ] Fitting Results: (array([ 0.65835672, -0.05007438, 0.02100148]), 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: [5.52335847 5.51433204 5.51603402] Fitting Results: (array([ 5.52928746, -7.8293136 , 29.79943377]), 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: [0.67693927 0.67693927 0.67693927] Fitting Results: (array([ 6.76939265e-01, -3.78199263e-08, 4.83030357e-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: [0.65765634 0.65798972 0.6581411 ] Fitting Results: (array([ 0.65835448, -0.04721787, 0.04059599]), 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: [5.52335847 5.51433204 5.51603402] Fitting Results: (array([ 5.52610851, -3.77615827, 57.60248986]), 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: [0.67693927 0.67693927 0.67693927] Fitting Results: (array([ 6.76939265e-01, -2.66554395e-08, 1.28794050e-06]), 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: [0.65765634 0.65798972 0.6581411 ] Fitting Results: (array([ 0.65835303, -0.04627956, 0.10824417]), 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: [5.52335847 5.51433204 5.51603402] Fitting Results: (array([ 5.52406043, -2.44476735, 153.58989087]), 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([0.6769392651643278, 0.6769392652776194]) list([0.6769392652141545]) list([0.6769392653691526]) list([0.6769392653424953]) list([0.6769392653253204])] Formation Energy Fits By Size: [list([0.6583395020322653, 0.6583490235101895]) list([0.6583436896831356]) list([0.658356716359903]) list([0.6583544759630909]) list([0.6583530325535256])] Relaxation Volume Fits By Size: [list([5.504861691256947, 5.518371913138655]) list([5.510803635655546]) list([5.5292874566457275]) list([5.526108511288963]) list([5.524060427615159])] [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" 0.6769392652776194 "source-unit" "eV" "source-std-uncert-value" 2.2550902486004134e-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" 4.0452705174700005 "source-unit" "angstrom" } "host-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "host-c" { "source-value" 4.0452705174700005 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.410656986125398 "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" 4.0452705174700005 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0452705174700005 "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" [ "Al" ] } } { "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" 0.6583490235101895 "source-unit" "eV" "source-std-uncert-value" 2.3826941466309143e-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" 4.0452705174700005 "source-unit" "angstrom" } "host-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "host-c" { "source-value" 4.0452705174700005 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.410656986125398 "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" 4.0452705174700005 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0452705174700005 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.518371913138655 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014116975115269837 } "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" 4.0452705174700005 "source-unit" "angstrom" } "host-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "host-c" { "source-value" 4.0452705174700005 "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" [ "Al" ] } } ]