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: Ni fcc Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 [3.519999980926514] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07999992 0. 0. ] [ 0. 14.07999992 0. ] [ 0. 0. 14.07999992]] Unrelaxed Cell Vector: [14.079999923706056, 0.0, 14.079999923706056, 0.0, 0.0, 14.079999923706056] Unrelaxed Cell Energy: -1139.1999999658967 Energy of Unrelaxed Cell With Vacancy: -1139.1999999658967 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:12 -1133.058127* 0.3053 FIRE: 1 14:23:12 -1133.069215* 0.2687 FIRE: 2 14:23:12 -1133.086141* 0.2004 FIRE: 3 14:23:12 -1133.101227* 0.1094 FIRE: 4 14:23:12 -1133.108582* 0.0587 FIRE: 5 14:23:13 -1133.107997* 0.0755 FIRE: 6 14:23:13 -1133.108433* 0.0722 FIRE: 7 14:23:13 -1133.109239* 0.0657 FIRE: 8 14:23:13 -1133.110295* 0.0563 FIRE: 9 14:23:13 -1133.111443* 0.0445 FIRE: 10 14:23:13 -1133.112521* 0.0306 FIRE: 11 14:23:13 -1133.113383* 0.0183 FIRE: 12 14:23:13 -1133.113936* 0.0118 FIRE: 13 14:23:13 -1133.114179* 0.0163 FIRE: 14 14:23:13 -1133.114139* 0.0304 FIRE: 15 14:23:13 -1133.114158* 0.0300 FIRE: 16 14:23:14 -1133.114195* 0.0292 FIRE: 17 14:23:14 -1133.114249* 0.0281 FIRE: 18 14:23:14 -1133.114315* 0.0265 FIRE: 19 14:23:14 -1133.114392* 0.0247 FIRE: 20 14:23:14 -1133.114474* 0.0226 FIRE: 21 14:23:14 -1133.114559* 0.0202 FIRE: 22 14:23:14 -1133.114650* 0.0173 FIRE: 23 14:23:14 -1133.114742* 0.0138 FIRE: 24 14:23:14 -1133.114828* 0.0098 FIRE: 25 14:23:14 -1133.114902* 0.0055 FIRE: 26 14:23:14 -1133.114958* 0.0070 FIRE: 27 14:23:14 -1133.115001* 0.0085 FIRE: 28 14:23:14 -1133.115040* 0.0094 FIRE: 29 14:23:14 -1133.115088* 0.0093 FIRE: 30 14:23:14 -1133.115151* 0.0096 FIRE: 31 14:23:14 -1133.115220* 0.0084 FIRE: 32 14:23:14 -1133.115269* 0.0054 FIRE: 33 14:23:15 -1133.115263* 0.0031 FIRE: 34 14:23:15 -1133.115264* 0.0030 FIRE: 35 14:23:15 -1133.115266* 0.0029 FIRE: 36 14:23:15 -1133.115269* 0.0026 FIRE: 37 14:23:15 -1133.115272* 0.0023 FIRE: 38 14:23:15 -1133.115276* 0.0020 FIRE: 39 14:23:15 -1133.115279* 0.0016 FIRE: 40 14:23:15 -1133.115281* 0.0013 FIRE: 41 14:23:15 -1133.115283* 0.0013 FIRE: 42 14:23:15 -1133.115285* 0.0013 FIRE: 43 14:23:15 -1133.115286* 0.0011 FIRE: 44 14:23:15 -1133.115288* 0.0011 FIRE: 45 14:23:16 -1133.115289* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634067 Iterations: 341 Function evaluations: 621 Current VFE: 1.6340673017189147 Energy of Supercell: -1139.1999999658967 Unrelaxed Cell Volume: 2791.309266625002 Current Relaxed Cell Volume: 2789.5200566319027 Current Relaxation Volume: 1.7892099930991208 Current Cell: [[1.40769909e+01 0.00000000e+00 0.00000000e+00] [4.30721878e-05 1.40769906e+01 0.00000000e+00] [2.90293510e-05 2.17461299e-05 1.40769912e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:30 -1133.115933* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634067 Iterations: 230 Function evaluations: 459 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:04 -1133.115933* 0.0009 FIRE: 1 14:25:04 -1133.115933* 0.0009 FIRE: 2 14:25:04 -1133.115935* 0.0007 FIRE: 3 14:25:04 -1133.115935* 0.0005 FIRE: 4 14:25:04 -1133.115936* 0.0003 FIRE: 5 14:25:04 -1133.115936* 0.0002 FIRE: 6 14:25:04 -1133.115936* 0.0002 FIRE: 7 14:25:04 -1133.115936* 0.0002 FIRE: 8 14:25:05 -1133.115936* 0.0002 FIRE: 9 14:25:05 -1133.115936* 0.0001 FIRE: 10 14:25:05 -1133.115936* 0.0001 FIRE: 11 14:25:05 -1133.115936* 0.0001 FIRE: 12 14:25:05 -1133.115936* 0.0001 FIRE: 13 14:25:05 -1133.115936* 0.0001 FIRE: 14 14:25:05 -1133.115936* 0.0001 FIRE: 15 14:25:05 -1133.115936* 0.0001 FIRE: 16 14:25:05 -1133.115936* 0.0001 FIRE: 17 14:25:05 -1133.115936* 0.0001 FIRE: 18 14:25:05 -1133.115936* 0.0001 FIRE: 19 14:25:05 -1133.115936* 0.0001 FIRE: 20 14:25:05 -1133.115936* 0.0001 Optimization terminated successfully. Current function value: 1.634064 Iterations: 328 Function evaluations: 653 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.6340640900427843 Vacancy Formation Energy (unrelaxed): 1.6918729073418035 Unrelaxed Cell Volume: 2791.309266625002 Relaxed Cell Volume: 2789.5200566319027 Relaxation Volume: 1.7892099930991208 Relaxed Cell Vector: [14.076987241783037, 2.1879251077359743e-07, 14.076987489987385, -6.037370578191541e-08, -1.6314571997986678e-07, 14.076986725279511] Unrelaxed Cell Vector: [14.079999923706056, 0.0, 14.079999923706056, 0.0, 0.0, 14.079999923706056] Relaxed Cell: [[ 1.40769872e+01 0.00000000e+00 0.00000000e+00] [ 2.18792511e-07 1.40769875e+01 0.00000000e+00] [-6.03737058e-08 -1.63145720e-07 1.40769867e+01]] Unrelaxed Cell: [[14.07999992 0. 0. ] [ 0. 14.07999992 0. ] [ 0. 0. 14.07999992]] Supercell Size: 5 Unrelaxed Cell: [[17.5999999 0. 0. ] [ 0. 17.5999999 0. ] [ 0. 0. 17.5999999]] Unrelaxed Cell Vector: [17.599999904632572, 0.0, 17.599999904632572, 0.0, 0.0, 17.599999904632572] Unrelaxed Cell Energy: -2224.999999935437 Energy of Unrelaxed Cell With Vacancy: -2224.999999935437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:37 -2218.858127* 0.3053 FIRE: 1 14:25:37 -2218.869218* 0.2687 FIRE: 2 14:25:37 -2218.886144* 0.2003 FIRE: 3 14:25:37 -2218.901224* 0.1094 FIRE: 4 14:25:37 -2218.908574* 0.0586 FIRE: 5 14:25:37 -2218.907987* 0.0755 FIRE: 6 14:25:38 -2218.908423* 0.0722 FIRE: 7 14:25:38 -2218.909228* 0.0657 FIRE: 8 14:25:38 -2218.910282* 0.0564 FIRE: 9 14:25:38 -2218.911428* 0.0445 FIRE: 10 14:25:38 -2218.912502* 0.0306 FIRE: 11 14:25:38 -2218.913359* 0.0182 FIRE: 12 14:25:38 -2218.913908* 0.0114 FIRE: 13 14:25:38 -2218.914145* 0.0162 FIRE: 14 14:25:38 -2218.914102* 0.0303 FIRE: 15 14:25:38 -2218.914121* 0.0299 FIRE: 16 14:25:38 -2218.914159* 0.0291 FIRE: 17 14:25:38 -2218.914213* 0.0280 FIRE: 18 14:25:38 -2218.914280* 0.0265 FIRE: 19 14:25:38 -2218.914358* 0.0246 FIRE: 20 14:25:38 -2218.914441* 0.0225 FIRE: 21 14:25:38 -2218.914527* 0.0201 FIRE: 22 14:25:38 -2218.914620* 0.0172 FIRE: 23 14:25:38 -2218.914715* 0.0138 FIRE: 24 14:25:38 -2218.914806* 0.0098 FIRE: 25 14:25:38 -2218.914885* 0.0056 FIRE: 26 14:25:38 -2218.914950* 0.0072 FIRE: 27 14:25:38 -2218.915005* 0.0085 FIRE: 28 14:25:38 -2218.915060* 0.0094 FIRE: 29 14:25:38 -2218.915128* 0.0094 FIRE: 30 14:25:39 -2218.915216* 0.0095 FIRE: 31 14:25:39 -2218.915316* 0.0083 FIRE: 32 14:25:39 -2218.915403* 0.0051 FIRE: 33 14:25:39 -2218.915441* 0.0025 FIRE: 34 14:25:39 -2218.915443* 0.0024 FIRE: 35 14:25:39 -2218.915446* 0.0022 FIRE: 36 14:25:39 -2218.915450* 0.0019 FIRE: 37 14:25:39 -2218.915454* 0.0016 FIRE: 38 14:25:39 -2218.915459* 0.0013 FIRE: 39 14:25:39 -2218.915463* 0.0011 FIRE: 40 14:25:39 -2218.915467* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634203 Iterations: 309 Function evaluations: 575 Current VFE: 1.6342026346669627 Energy of Supercell: -2224.999999935437 Unrelaxed Cell Volume: 5451.775911376961 Current Relaxed Cell Volume: 5449.988400560146 Current Relaxation Volume: 1.7875108168145744 Current Cell: [[1.75980717e+01 0.00000000e+00 0.00000000e+00] [2.05949380e-05 1.75980777e+01 0.00000000e+00] [5.55044138e-05 6.65496419e-05 1.75980791e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:42 -2218.915797* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634203 Iterations: 284 Function evaluations: 529 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:35 -2218.915797* 0.0009 FIRE: 1 14:27:35 -2218.915799* 0.0009 FIRE: 2 14:27:35 -2218.915801* 0.0008 FIRE: 3 14:27:35 -2218.915805* 0.0008 FIRE: 4 14:27:36 -2218.915808* 0.0007 FIRE: 5 14:27:36 -2218.915812* 0.0005 FIRE: 6 14:27:36 -2218.915815* 0.0004 FIRE: 7 14:27:36 -2218.915817* 0.0003 FIRE: 8 14:27:36 -2218.915818* 0.0004 FIRE: 9 14:27:36 -2218.915819* 0.0004 FIRE: 10 14:27:36 -2218.915819* 0.0004 FIRE: 11 14:27:36 -2218.915819* 0.0004 FIRE: 12 14:27:36 -2218.915819* 0.0003 FIRE: 13 14:27:36 -2218.915820* 0.0003 FIRE: 14 14:27:36 -2218.915820* 0.0003 FIRE: 15 14:27:37 -2218.915820* 0.0003 FIRE: 16 14:27:37 -2218.915820* 0.0002 FIRE: 17 14:27:37 -2218.915820* 0.0002 FIRE: 18 14:27:37 -2218.915820* 0.0001 FIRE: 19 14:27:37 -2218.915820* 0.0001 FIRE: 20 14:27:37 -2218.915820* 0.0001 Optimization terminated successfully. Current function value: 1.634179 Iterations: 287 Function evaluations: 593 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.6341794836121153 Vacancy Formation Energy (unrelaxed): 1.6918729073440772 Unrelaxed Cell Volume: 5451.775911376961 Relaxed Cell Volume: 5449.988400560146 Relaxation Volume: 1.7875108168145744 Relaxed Cell Vector: [17.5980758187724, 7.279201562036328e-07, 17.598073855410416, 2.7833729359340727e-07, 9.764872814697914e-08, 17.598075159458453] Unrelaxed Cell Vector: [17.599999904632572, 0.0, 17.599999904632572, 0.0, 0.0, 17.599999904632572] Relaxed Cell: [[1.75980758e+01 0.00000000e+00 0.00000000e+00] [7.27920156e-07 1.75980739e+01 0.00000000e+00] [2.78337294e-07 9.76487281e-08 1.75980752e+01]] Unrelaxed Cell: [[17.5999999 0. 0. ] [ 0. 17.5999999 0. ] [ 0. 0. 17.5999999]] Supercell Size: 6 Unrelaxed Cell: [[21.11999989 0. 0. ] [ 0. 21.11999989 0. ] [ 0. 0. 21.11999989]] Unrelaxed Cell Vector: [21.119999885559086, 0.0, 21.119999885559086, 0.0, 0.0, 21.119999885559086] Unrelaxed Cell Energy: -3844.7999998883606 Energy of Unrelaxed Cell With Vacancy: -3844.7999998883606 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:24 -3838.658127* 0.3053 FIRE: 1 14:28:25 -3838.669218* 0.2687 FIRE: 2 14:28:25 -3838.686144* 0.2003 FIRE: 3 14:28:25 -3838.701224* 0.1094 FIRE: 4 14:28:25 -3838.708574* 0.0586 FIRE: 5 14:28:25 -3838.707989* 0.0755 FIRE: 6 14:28:25 -3838.708425* 0.0722 FIRE: 7 14:28:25 -3838.709230* 0.0657 FIRE: 8 14:28:25 -3838.710284* 0.0563 FIRE: 9 14:28:25 -3838.711429* 0.0445 FIRE: 10 14:28:25 -3838.712502* 0.0306 FIRE: 11 14:28:25 -3838.713359* 0.0182 FIRE: 12 14:28:26 -3838.713907* 0.0114 FIRE: 13 14:28:26 -3838.714143* 0.0162 FIRE: 14 14:28:26 -3838.714097* 0.0303 FIRE: 15 14:28:26 -3838.714117* 0.0299 FIRE: 16 14:28:26 -3838.714154* 0.0291 FIRE: 17 14:28:26 -3838.714208* 0.0280 FIRE: 18 14:28:26 -3838.714275* 0.0265 FIRE: 19 14:28:26 -3838.714353* 0.0246 FIRE: 20 14:28:26 -3838.714436* 0.0225 FIRE: 21 14:28:26 -3838.714522* 0.0201 FIRE: 22 14:28:27 -3838.714614* 0.0172 FIRE: 23 14:28:27 -3838.714709* 0.0138 FIRE: 24 14:28:27 -3838.714799* 0.0098 FIRE: 25 14:28:27 -3838.714878* 0.0055 FIRE: 26 14:28:27 -3838.714942* 0.0071 FIRE: 27 14:28:27 -3838.714997* 0.0084 FIRE: 28 14:28:27 -3838.715052* 0.0094 FIRE: 29 14:28:27 -3838.715120* 0.0094 FIRE: 30 14:28:27 -3838.715211* 0.0096 FIRE: 31 14:28:27 -3838.715316* 0.0084 FIRE: 32 14:28:28 -3838.715410* 0.0052 FIRE: 33 14:28:28 -3838.715460* 0.0024 FIRE: 34 14:28:28 -3838.715460* 0.0055 FIRE: 35 14:28:28 -3838.715465* 0.0053 FIRE: 36 14:28:28 -3838.715474* 0.0048 FIRE: 37 14:28:28 -3838.715485* 0.0041 FIRE: 38 14:28:28 -3838.715497* 0.0034 FIRE: 39 14:28:28 -3838.715508* 0.0025 FIRE: 40 14:28:28 -3838.715518* 0.0016 FIRE: 41 14:28:28 -3838.715525* 0.0013 FIRE: 42 14:28:28 -3838.715530* 0.0021 FIRE: 43 14:28:29 -3838.715534* 0.0027 FIRE: 44 14:28:29 -3838.715539* 0.0029 FIRE: 45 14:28:29 -3838.715545* 0.0026 FIRE: 46 14:28:29 -3838.715553* 0.0019 FIRE: 47 14:28:29 -3838.715560* 0.0012 FIRE: 48 14:28:29 -3838.715562* 0.0012 FIRE: 49 14:28:29 -3838.715562* 0.0012 FIRE: 50 14:28:29 -3838.715562* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634248 Iterations: 372 Function evaluations: 668 Current VFE: 1.6342475451624523 Energy of Supercell: -3844.7999998883606 Unrelaxed Cell Volume: 9420.668774859396 Current Relaxed Cell Volume: 9418.887274338616 Current Relaxation Volume: 1.7815005207794457 Current Cell: [[2.11186688e+01 0.00000000e+00 0.00000000e+00] [1.43622728e-08 2.11186693e+01 0.00000000e+00] [5.05106558e-07 1.14878421e-06 2.11186674e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:07 -3838.715752* 0.0015 FIRE: 1 14:29:07 -3838.715753* 0.0013 FIRE: 2 14:29:07 -3838.715754* 0.0010 FIRE: 3 14:29:07 -3838.715756* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634244 Iterations: 134 Function evaluations: 313 Current VFE: 1.6342440656048893 Energy of Supercell: -3844.7999998883606 Unrelaxed Cell Volume: 9420.668774859396 Current Relaxed Cell Volume: 9418.884345001778 Current Relaxation Volume: 1.7844298576183064 Current Cell: [[2.11186674e+01 0.00000000e+00 0.00000000e+00] [1.49641700e-08 2.11186667e+01 0.00000000e+00] [5.04938190e-07 1.14731745e-06 2.11186648e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:35 -3838.715756* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634244 Iterations: 127 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:59 -3838.715756* 0.0007 FIRE: 1 14:30:00 -3838.715756* 0.0006 FIRE: 2 14:30:00 -3838.715757* 0.0006 FIRE: 3 14:30:00 -3838.715757* 0.0005 FIRE: 4 14:30:00 -3838.715758* 0.0004 FIRE: 5 14:30:00 -3838.715759* 0.0003 FIRE: 6 14:30:00 -3838.715760* 0.0002 FIRE: 7 14:30:00 -3838.715761* 0.0001 FIRE: 8 14:30:00 -3838.715761* 0.0001 FIRE: 9 14:30:00 -3838.715762* 0.0002 FIRE: 10 14:30:00 -3838.715762* 0.0002 FIRE: 11 14:30:00 -3838.715762* 0.0002 FIRE: 12 14:30:00 -3838.715762* 0.0001 FIRE: 13 14:30:00 -3838.715762* 0.0001 FIRE: 14 14:30:00 -3838.715762* 0.0001 FIRE: 15 14:30:00 -3838.715762* 0.0001 FIRE: 16 14:30:01 -3838.715762* 0.0001 FIRE: 17 14:30:01 -3838.715762* 0.0001 FIRE: 18 14:30:01 -3838.715762* 0.0001 FIRE: 19 14:30:01 -3838.715762* 0.0001 FIRE: 20 14:30:01 -3838.715762* 0.0000 Optimization terminated successfully. Current function value: 1.634237 Iterations: 162 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.6342374543023652 Vacancy Formation Energy (unrelaxed): 1.6918729073418035 Unrelaxed Cell Volume: 9420.668774859396 Relaxed Cell Volume: 9418.884345001778 Relaxation Volume: 1.7844298576183064 Relaxed Cell Vector: [21.11866468074178, 1.4797660038444922e-08, 21.118663233116294, 5.151292323134875e-07, 1.1697167010384012e-06, 21.118663500404335] Unrelaxed Cell Vector: [21.119999885559086, 0.0, 21.119999885559086, 0.0, 0.0, 21.119999885559086] Relaxed Cell: [[2.11186647e+01 0.00000000e+00 0.00000000e+00] [1.47976600e-08 2.11186632e+01 0.00000000e+00] [5.15129232e-07 1.16971670e-06 2.11186635e+01]] Unrelaxed Cell: [[21.11999989 0. 0. ] [ 0. 21.11999989 0. ] [ 0. 0. 21.11999989]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6918729073418035, 1.6918729073440772, 1.6918729073418035] Formation Energy By Size: [1.6340640900427843, 1.6341794836121153, 1.6342374543023652] Relaxation Volume By Size: [1.7892099930991208, 1.7875108168145744, 1.7844298576183064] [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: [1.69187291 1.69187291] Fitting Results: (array([ 1.69187291e+00, -2.98245506e-10]), 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: [1.63406409 1.63417948] Fitting Results: (array([ 1.63430055, -0.01513358]), 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: [1.78920999 1.78751082] Fitting Results: (array([1.78572807, 0.22284279]), 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: [1.69187291 1.69187291] Fitting Results: (array([1.69187291e+00, 6.74739471e-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: [1.63417948 1.63423745] Fitting Results: (array([ 1.63431708, -0.01720009]), 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: [1.78751082 1.78442986] Fitting Results: (array([1.78019777, 0.91413075]), 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: [1.69187291 1.69187291 1.69187291] Fitting Results: (array([ 1.69187291e+00, -5.08075722e-11]), array([3.28273457e-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: [1.63406409 1.63417948 1.63423745] Fitting Results: (array([ 1.63430782, -0.01565909]), array([1.48131703e-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: [1.78920999 1.78751082 1.78442986] Fitting Results: (array([1.78329579, 0.39863589]), array([1.65763962e-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: [1.69187291 1.69187291 1.69187291] Fitting Results: (array([ 1.69187291e+00, 4.89379698e-09, -1.71659299e-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: [1.63406409 1.63417948 1.63423745] Fitting Results: (array([ 1.63433044, -0.02616268, 0.03646477]), 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: [1.78920999 1.78751082 1.78442986] Fitting Results: (array([ 1.77572958, 3.91228783, -12.19816517]), 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: [1.69187291 1.69187291 1.69187291] Fitting Results: (array([ 1.69187291e+00, 2.55898146e-09, -3.31818487e-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: [1.63406409 1.63417948 1.63423745] Fitting Results: (array([ 1.63432655, -0.02120294, 0.07048662]), 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: [1.78920999 1.78751082 1.78442986] Fitting Results: (array([ 1.77703085, 2.25316039, -23.57912876]), 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: [1.69187291 1.69187291 1.69187291] Fitting Results: (array([ 1.69187291e+00, 1.79203522e-09, -8.84752818e-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: [1.63406409 1.63417948 1.63423745] Fitting Results: (array([ 1.63432405, -0.01957376, 0.18794383]), 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: [1.78920999 1.78751082 1.78442986] Fitting Results: (array([ 1.77786922, 1.70816593, -62.8708207 ]), 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: [[1.691872907346462, 1.6918729073386802], [1.6918729073430396], [1.6918729073323928], [1.691872907334224], [1.6918729073354029]] Formation Energy Fits By Size: [[1.634300552275019, 1.6343170843713901], [1.634307823273104], [1.6343304414293842], [1.634326551439164], [1.634324045254071]] Relaxation Volume Fits By Size: [[1.7857280744832462, 1.7801977708102465], [1.7832957860115948], [1.7757295784386828], [1.7770308548601008], [1.7778692218952976]] [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" 1.6918729073386802 "source-unit" "eV" "source-std-uncert-value" 6.611302524109566e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449999999867229 "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" 3.519999980926514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999980926514 "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" [ "Ni" ] } } { "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" 1.6343170843713901 "source-unit" "eV" "source-std-uncert-value" 1.4903701530929796e-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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449999999867229 "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" 3.519999980926514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999980926514 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7801977708102465 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005585265573836093 } "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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" [ "Ni" ] } } ]