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: Au fcc MEAM_LAMMPS_LeeShimBaskes_2003_Au__MO_774911580446_001 [4.0729350447654715] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.29174018 0. 0. ] [ 0. 16.29174018 0. ] [ 0. 0. 16.29174018]] Unrelaxed Cell Vector: [16.291740179061886, 0.0, 16.291740179061886, 0.0, 0.0, 16.291740179061886] Unrelaxed Cell Energy: -1006.0800000313716 Energy of Unrelaxed Cell With Vacancy: -1006.0800000313716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:41 -1001.191423* 0.1178 FIRE: 1 13:32:41 -1001.194800* 0.1144 FIRE: 2 13:32:41 -1001.201017* 0.1074 FIRE: 3 13:32:41 -1001.209101* 0.0971 FIRE: 4 13:32:41 -1001.217824* 0.0834 FIRE: 5 13:32:41 -1001.225929* 0.0665 FIRE: 6 13:32:41 -1001.232368* 0.0467 FIRE: 7 13:32:41 -1001.236519* 0.0247 FIRE: 8 13:32:41 -1001.238400* 0.0439 FIRE: 9 13:32:41 -1001.237956* 0.0542 FIRE: 10 13:32:41 -1001.238090* 0.0530 FIRE: 11 13:32:41 -1001.238346* 0.0506 FIRE: 12 13:32:41 -1001.238703* 0.0471 FIRE: 13 13:32:41 -1001.239130* 0.0426 FIRE: 14 13:32:41 -1001.239593* 0.0372 FIRE: 15 13:32:41 -1001.240054* 0.0309 FIRE: 16 13:32:41 -1001.240475* 0.0241 FIRE: 17 13:32:41 -1001.240855* 0.0160 FIRE: 18 13:32:41 -1001.241134* 0.0068 FIRE: 19 13:32:41 -1001.241250* 0.0039 FIRE: 20 13:32:41 -1001.241181* 0.0117 FIRE: 21 13:32:41 -1001.241184* 0.0115 FIRE: 22 13:32:41 -1001.241192* 0.0112 FIRE: 23 13:32:41 -1001.241202* 0.0108 FIRE: 24 13:32:41 -1001.241216* 0.0102 FIRE: 25 13:32:41 -1001.241231* 0.0094 FIRE: 26 13:32:41 -1001.241247* 0.0086 FIRE: 27 13:32:41 -1001.241263* 0.0076 FIRE: 28 13:32:41 -1001.241281* 0.0064 FIRE: 29 13:32:41 -1001.241298* 0.0049 FIRE: 30 13:32:41 -1001.241313* 0.0033 FIRE: 31 13:32:41 -1001.241322* 0.0013 FIRE: 32 13:32:41 -1001.241325* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.903944 Iterations: 416 Function evaluations: 745 Current VFE: 0.9039440230124001 Energy of Supercell: -1006.0800000313716 Unrelaxed Cell Volume: 4324.166680146325 Current Relaxed Cell Volume: 4318.118834465009 Current Relaxation Volume: 6.047845681316176 Current Cell: [[ 1.62841425e+01 0.00000000e+00 0.00000000e+00] [ 9.04737519e-05 1.62841395e+01 0.00000000e+00] [-3.01482643e-05 -2.63034880e-05 1.62841420e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:52 -1001.246056* 0.0037 FIRE: 1 13:32:52 -1001.246058* 0.0036 FIRE: 2 13:32:52 -1001.246062* 0.0032 FIRE: 3 13:32:52 -1001.246067* 0.0028 FIRE: 4 13:32:52 -1001.246072* 0.0022 FIRE: 5 13:32:52 -1001.246077* 0.0015 FIRE: 6 13:32:52 -1001.246080* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.903920 Iterations: 365 Function evaluations: 670 Current VFE: 0.9039204383145716 Energy of Supercell: -1006.0800000313716 Unrelaxed Cell Volume: 4324.166680146325 Current Relaxed Cell Volume: 4318.101255615003 Current Relaxation Volume: 6.065424531322606 Current Cell: [[ 1.62841199e+01 0.00000000e+00 0.00000000e+00] [ 7.19812666e-07 1.62841186e+01 0.00000000e+00] [ 4.27096880e-06 -2.29163604e-05 1.62841193e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:06 -1001.246080* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.903920 Iterations: 173 Function evaluations: 363 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:17 -1001.246080* 0.0008 FIRE: 1 13:33:17 -1001.246080* 0.0008 FIRE: 2 13:33:17 -1001.246080* 0.0007 FIRE: 3 13:33:17 -1001.246081* 0.0006 FIRE: 4 13:33:17 -1001.246082* 0.0006 FIRE: 5 13:33:17 -1001.246082* 0.0005 FIRE: 6 13:33:17 -1001.246083* 0.0004 FIRE: 7 13:33:17 -1001.246083* 0.0003 FIRE: 8 13:33:17 -1001.246084* 0.0002 FIRE: 9 13:33:17 -1001.246084* 0.0001 FIRE: 10 13:33:17 -1001.246084* 0.0002 FIRE: 11 13:33:17 -1001.246084* 0.0002 FIRE: 12 13:33:17 -1001.246084* 0.0002 FIRE: 13 13:33:17 -1001.246084* 0.0002 FIRE: 14 13:33:17 -1001.246084* 0.0002 FIRE: 15 13:33:17 -1001.246084* 0.0002 FIRE: 16 13:33:18 -1001.246084* 0.0001 FIRE: 17 13:33:18 -1001.246084* 0.0001 FIRE: 18 13:33:18 -1001.246084* 0.0001 FIRE: 19 13:33:18 -1001.246084* 0.0001 FIRE: 20 13:33:18 -1001.246084* 0.0000 Optimization terminated successfully. Current function value: 0.903916 Iterations: 251 Function evaluations: 539 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9039160974334663 Vacancy Formation Energy (unrelaxed): 0.9585772926545815 Unrelaxed Cell Volume: 4324.166680146325 Relaxed Cell Volume: 4318.101255615003 Relaxation Volume: 6.065424531322606 Relaxed Cell Vector: [16.284110261884642, 1.0365454901947272e-06, 16.284110302136078, 6.022091473800981e-06, -6.005082241385584e-07, 16.284110036542344] Unrelaxed Cell Vector: [16.291740179061886, 0.0, 16.291740179061886, 0.0, 0.0, 16.291740179061886] Relaxed Cell: [[ 1.62841103e+01 0.00000000e+00 0.00000000e+00] [ 1.03654549e-06 1.62841103e+01 0.00000000e+00] [ 6.02209147e-06 -6.00508224e-07 1.62841100e+01]] Unrelaxed Cell: [[16.29174018 0. 0. ] [ 0. 16.29174018 0. ] [ 0. 0. 16.29174018]] Supercell Size: 5 Unrelaxed Cell: [[20.36467522 0. 0. ] [ 0. 20.36467522 0. ] [ 0. 0. 20.36467522]] Unrelaxed Cell Vector: [20.36467522382736, 0.0, 20.36467522382736, 0.0, 0.0, 20.36467522382736] Unrelaxed Cell Energy: -1965.000000061306 Energy of Unrelaxed Cell With Vacancy: -1965.000000061306 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:32 -1960.111423* 0.1178 FIRE: 1 13:33:32 -1960.114800* 0.1144 FIRE: 2 13:33:32 -1960.121017* 0.1074 FIRE: 3 13:33:32 -1960.129102* 0.0971 FIRE: 4 13:33:32 -1960.137829* 0.0834 FIRE: 5 13:33:32 -1960.145945* 0.0665 FIRE: 6 13:33:32 -1960.152419* 0.0467 FIRE: 7 13:33:32 -1960.156653* 0.0248 FIRE: 8 13:33:32 -1960.158734* 0.0437 FIRE: 9 13:33:32 -1960.158684* 0.0543 FIRE: 10 13:33:32 -1960.158834* 0.0531 FIRE: 11 13:33:32 -1960.159122* 0.0507 FIRE: 12 13:33:32 -1960.159525* 0.0471 FIRE: 13 13:33:32 -1960.160011* 0.0425 FIRE: 14 13:33:32 -1960.160542* 0.0370 FIRE: 15 13:33:32 -1960.161078* 0.0307 FIRE: 16 13:33:32 -1960.161578* 0.0238 FIRE: 17 13:33:32 -1960.162049* 0.0156 FIRE: 18 13:33:32 -1960.162429* 0.0065 FIRE: 19 13:33:32 -1960.162657* 0.0034 FIRE: 20 13:33:32 -1960.162704* 0.0119 FIRE: 21 13:33:32 -1960.162710* 0.0118 FIRE: 22 13:33:32 -1960.162721* 0.0115 FIRE: 23 13:33:32 -1960.162736* 0.0110 FIRE: 24 13:33:32 -1960.162756* 0.0104 FIRE: 25 13:33:32 -1960.162779* 0.0096 FIRE: 26 13:33:33 -1960.162805* 0.0087 FIRE: 27 13:33:33 -1960.162832* 0.0077 FIRE: 28 13:33:33 -1960.162862* 0.0065 FIRE: 29 13:33:33 -1960.162895* 0.0051 FIRE: 30 13:33:33 -1960.162928* 0.0034 FIRE: 31 13:33:33 -1960.162960* 0.0019 FIRE: 32 13:33:33 -1960.162987* 0.0019 FIRE: 33 13:33:33 -1960.163009* 0.0024 FIRE: 34 13:33:33 -1960.163026* 0.0040 FIRE: 35 13:33:33 -1960.163039* 0.0052 FIRE: 36 13:33:33 -1960.163053* 0.0055 FIRE: 37 13:33:33 -1960.163065* 0.0051 FIRE: 38 13:33:33 -1960.163075* 0.0036 FIRE: 39 13:33:33 -1960.163073* 0.0013 FIRE: 40 13:33:33 -1960.163074* 0.0013 FIRE: 41 13:33:33 -1960.163075* 0.0012 FIRE: 42 13:33:33 -1960.163077* 0.0011 FIRE: 43 13:33:33 -1960.163078* 0.0010 FIRE: 44 13:33:33 -1960.163080* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.904478 Iterations: 285 Function evaluations: 549 Current VFE: 0.9044780625488329 Energy of Supercell: -1965.000000061306 Unrelaxed Cell Volume: 8445.638047160797 Current Relaxed Cell Volume: 8439.575114065341 Current Relaxation Volume: 6.062933095456174 Current Cell: [[2.03598016e+01 0.00000000e+00 0.00000000e+00] [3.35818986e-05 2.03598003e+01 0.00000000e+00] [4.03131945e-05 5.01052087e-05 2.03598010e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:53 -1960.165522* 0.0014 FIRE: 1 13:33:53 -1960.165523* 0.0014 FIRE: 2 13:33:53 -1960.165524* 0.0012 FIRE: 3 13:33:53 -1960.165526* 0.0010 FIRE: 4 13:33:53 -1960.165527* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.904473 Iterations: 263 Function evaluations: 516 Current VFE: 0.9044726468537192 Energy of Supercell: -1965.000000061306 Unrelaxed Cell Volume: 8445.638047160797 Current Relaxed Cell Volume: 8439.572707596297 Current Relaxation Volume: 6.065339564500391 Current Cell: [[ 2.03597992e+01 0.00000000e+00 0.00000000e+00] [-1.81182616e-07 2.03597987e+01 0.00000000e+00] [ 2.00649075e-07 -3.01884768e-07 2.03597991e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:10 -1960.165527* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.904473 Iterations: 118 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:15 -1960.165527* 0.0008 FIRE: 1 13:34:15 -1960.165528* 0.0007 FIRE: 2 13:34:15 -1960.165528* 0.0007 FIRE: 3 13:34:15 -1960.165529* 0.0006 FIRE: 4 13:34:16 -1960.165530* 0.0004 FIRE: 5 13:34:16 -1960.165531* 0.0003 FIRE: 6 13:34:16 -1960.165532* 0.0002 FIRE: 7 13:34:16 -1960.165532* 0.0001 FIRE: 8 13:34:16 -1960.165533* 0.0001 FIRE: 9 13:34:16 -1960.165533* 0.0002 FIRE: 10 13:34:16 -1960.165533* 0.0003 FIRE: 11 13:34:16 -1960.165533* 0.0003 FIRE: 12 13:34:16 -1960.165533* 0.0003 FIRE: 13 13:34:16 -1960.165533* 0.0002 FIRE: 14 13:34:16 -1960.165533* 0.0002 FIRE: 15 13:34:16 -1960.165533* 0.0002 FIRE: 16 13:34:16 -1960.165533* 0.0002 FIRE: 17 13:34:16 -1960.165534* 0.0001 FIRE: 18 13:34:16 -1960.165534* 0.0001 FIRE: 19 13:34:16 -1960.165534* 0.0001 FIRE: 20 13:34:16 -1960.165534* 0.0000 Optimization terminated successfully. Current function value: 0.904466 Iterations: 185 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9044664664741049 Vacancy Formation Energy (unrelaxed): 0.9585772926543541 Unrelaxed Cell Volume: 8445.638047160797 Relaxed Cell Volume: 8439.572707596297 Relaxation Volume: 6.065339564500391 Relaxed Cell Vector: [20.359797738088556, -1.8516040056718813e-07, 20.35979724477933, 1.9816333815706617e-07, -3.0629530471899137e-07, 20.359797396847913] Unrelaxed Cell Vector: [20.36467522382736, 0.0, 20.36467522382736, 0.0, 0.0, 20.36467522382736] Relaxed Cell: [[ 2.03597977e+01 0.00000000e+00 0.00000000e+00] [-1.85160401e-07 2.03597972e+01 0.00000000e+00] [ 1.98163338e-07 -3.06295305e-07 2.03597974e+01]] Unrelaxed Cell: [[20.36467522 0. 0. ] [ 0. 20.36467522 0. ] [ 0. 0. 20.36467522]] Supercell Size: 6 Unrelaxed Cell: [[24.43761027 0. 0. ] [ 0. 24.43761027 0. ] [ 0. 0. 24.43761027]] Unrelaxed Cell Vector: [24.437610268592827, 0.0, 24.437610268592827, 0.0, 0.0, 24.437610268592827] Unrelaxed Cell Energy: -3395.5200001059548 Energy of Unrelaxed Cell With Vacancy: -3395.5200001059548 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:27 -3390.631423* 0.1178 FIRE: 1 13:34:27 -3390.634800* 0.1144 FIRE: 2 13:34:27 -3390.641017* 0.1074 FIRE: 3 13:34:27 -3390.649102* 0.0971 FIRE: 4 13:34:27 -3390.657829* 0.0834 FIRE: 5 13:34:27 -3390.665946* 0.0665 FIRE: 6 13:34:27 -3390.672420* 0.0467 FIRE: 7 13:34:27 -3390.676658* 0.0248 FIRE: 8 13:34:27 -3390.678754* 0.0437 FIRE: 9 13:34:27 -3390.678748* 0.0543 FIRE: 10 13:34:27 -3390.678902* 0.0531 FIRE: 11 13:34:27 -3390.679198* 0.0507 FIRE: 12 13:34:27 -3390.679614* 0.0471 FIRE: 13 13:34:27 -3390.680116* 0.0425 FIRE: 14 13:34:27 -3390.680668* 0.0370 FIRE: 15 13:34:27 -3390.681229* 0.0307 FIRE: 16 13:34:27 -3390.681759* 0.0237 FIRE: 17 13:34:27 -3390.682269* 0.0156 FIRE: 18 13:34:27 -3390.682700* 0.0065 FIRE: 19 13:34:27 -3390.682993* 0.0034 FIRE: 20 13:34:27 -3390.683121* 0.0119 FIRE: 21 13:34:27 -3390.683120* 0.0188 FIRE: 22 13:34:27 -3390.683132* 0.0186 FIRE: 23 13:34:27 -3390.683157* 0.0180 FIRE: 24 13:34:27 -3390.683192* 0.0171 FIRE: 25 13:34:27 -3390.683236* 0.0160 FIRE: 26 13:34:27 -3390.683287* 0.0147 FIRE: 27 13:34:27 -3390.683342* 0.0132 FIRE: 28 13:34:27 -3390.683399* 0.0114 FIRE: 29 13:34:27 -3390.683460* 0.0093 FIRE: 30 13:34:27 -3390.683524* 0.0068 FIRE: 31 13:34:27 -3390.683584* 0.0040 FIRE: 32 13:34:27 -3390.683637* 0.0026 FIRE: 33 13:34:27 -3390.683679* 0.0024 FIRE: 34 13:34:27 -3390.683709* 0.0051 FIRE: 35 13:34:27 -3390.683734* 0.0072 FIRE: 36 13:34:27 -3390.683760* 0.0084 FIRE: 37 13:34:27 -3390.683793* 0.0083 FIRE: 38 13:34:27 -3390.683831* 0.0069 FIRE: 39 13:34:27 -3390.683864* 0.0040 FIRE: 40 13:34:28 -3390.683873* 0.0022 FIRE: 41 13:34:28 -3390.683874* 0.0021 FIRE: 42 13:34:28 -3390.683876* 0.0020 FIRE: 43 13:34:28 -3390.683879* 0.0018 FIRE: 44 13:34:28 -3390.683882* 0.0016 FIRE: 45 13:34:28 -3390.683885* 0.0014 FIRE: 46 13:34:28 -3390.683888* 0.0011 FIRE: 47 13:34:28 -3390.683890* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.904694 Iterations: 371 Function evaluations: 673 Current VFE: 0.9046943914731855 Energy of Supercell: -3395.5200001059548 Unrelaxed Cell Volume: 14594.062545493845 Current Relaxed Cell Volume: 14587.997948566477 Current Relaxation Volume: 6.064596927368257 Current Cell: [[ 2.44342250e+01 0.00000000e+00 0.00000000e+00] [-6.99429495e-06 2.44342250e+01 0.00000000e+00] [ 5.41105167e-06 -2.74462582e-06 2.44342243e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:51 -3390.685306* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.904694 Iterations: 127 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:00 -3390.685306* 0.0008 FIRE: 1 13:35:00 -3390.685306* 0.0007 FIRE: 2 13:35:00 -3390.685306* 0.0007 FIRE: 3 13:35:00 -3390.685307* 0.0006 FIRE: 4 13:35:00 -3390.685307* 0.0004 FIRE: 5 13:35:00 -3390.685308* 0.0003 FIRE: 6 13:35:00 -3390.685309* 0.0001 FIRE: 7 13:35:00 -3390.685309* 0.0001 FIRE: 8 13:35:00 -3390.685310* 0.0001 FIRE: 9 13:35:00 -3390.685310* 0.0002 FIRE: 10 13:35:00 -3390.685311* 0.0003 FIRE: 11 13:35:00 -3390.685311* 0.0003 FIRE: 12 13:35:00 -3390.685311* 0.0001 FIRE: 13 13:35:01 -3390.685311* 0.0001 FIRE: 14 13:35:01 -3390.685311* 0.0001 FIRE: 15 13:35:01 -3390.685311* 0.0001 FIRE: 16 13:35:01 -3390.685311* 0.0001 FIRE: 17 13:35:01 -3390.685311* 0.0001 FIRE: 18 13:35:01 -3390.685311* 0.0001 FIRE: 19 13:35:01 -3390.685311* 0.0001 FIRE: 20 13:35:01 -3390.685311* 0.0000 Optimization terminated successfully. Current function value: 0.904689 Iterations: 167 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9046888915017917 Vacancy Formation Energy (unrelaxed): 0.9585772926543541 Unrelaxed Cell Volume: 14594.062545493845 Relaxed Cell Volume: 14587.997948566477 Relaxation Volume: 6.064596927368257 Relaxed Cell Vector: [24.43422380509176, -6.804680595988369e-06, 24.434224480826764, 5.507751484287162e-06, -2.8306938352977757e-06, 24.43422550179784] Unrelaxed Cell Vector: [24.437610268592827, 0.0, 24.437610268592827, 0.0, 0.0, 24.437610268592827] Relaxed Cell: [[ 2.44342238e+01 0.00000000e+00 0.00000000e+00] [-6.80468060e-06 2.44342245e+01 0.00000000e+00] [ 5.50775148e-06 -2.83069384e-06 2.44342255e+01]] Unrelaxed Cell: [[24.43761027 0. 0. ] [ 0. 24.43761027 0. ] [ 0. 0. 24.43761027]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9585772926545815, 0.9585772926543541, 0.9585772926543541] Formation Energy By Size: [0.9039160974334663, 0.9044664664741049, 0.9046888915017917] Relaxation Volume By Size: [6.065424531322606, 6.065339564500391, 6.064596927368257] [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: [0.95857729 0.95857729] Fitting Results: (array([9.58577293e-01, 2.98163096e-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: [0.9039161 0.90446647] Fitting Results: (array([ 0.9050439 , -0.07217955]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.06542453 6.06533956] Fitting Results: (array([6.06525042, 0.01114319]), 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: [0.95857729 0.95857729] Fitting Results: (array([9.58577293e-01, 2.42287106e-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: [0.90446647 0.90468889] Fitting Results: (array([ 0.90499442, -0.06599424]), 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: [6.06533956 6.06459693] Fitting Results: (array([6.06357682, 0.22034289]), 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: [0.95857729 0.95857729 0.95857729] Fitting Results: (array([9.58577293e-01, 2.22098773e-11]), array([3.07704571e-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: [0.9039161 0.90446647 0.90468889] Fitting Results: (array([ 0.90502214, -0.07060664]), array([1.32707266e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.06542453 6.06533956 6.06459693] Fitting Results: (array([6.06451435, 0.06434224]), array([1.5180785e-07]), 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: [0.95857729 0.95857729 0.95857729] Fitting Results: (array([ 9.58577293e-01, -1.29174353e-10, 5.25552885e-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: [0.9039161 0.90446647 0.90468889] Fitting Results: (array([ 0.90495444, -0.03916819, -0.10914323]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [6.06542453 6.06533956 6.06459693] Fitting Results: (array([ 6.06222464, 1.12765443, -3.69144639]), 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: [0.95857729 0.95857729 0.95857729] Fitting Results: (array([ 9.58577293e-01, -5.76915294e-11, 1.01589698e-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: [0.9039161 0.90446647 0.90468889] Fitting Results: (array([ 0.90496608, -0.05401326, -0.21097454]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [6.06542453 6.06533956 6.06459693] Fitting Results: (array([ 6.06261844, 0.62556417, -7.13558871]), 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: [0.95857729 0.95857729 0.95857729] Fitting Results: (array([ 9.58577293e-01, -3.42106835e-11, 2.70876322e-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: [0.9039161 0.90446647 0.90468889] Fitting Results: (array([ 0.90497359, -0.0588896 , -0.56253742]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [6.06542453 6.06533956 6.06459693] Fitting Results: (array([ 6.06287215, 0.46063626, -19.02616179]), 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: [[0.9585772926541151, 0.9585772926543542], [0.9585772926542204], [0.9585772926545469], [0.958577292654491], [0.9585772926544541]] Formation Energy Fits By Size: [[0.9050439028446103, 0.9049944203859768], [0.9050221399142543], [0.904954441180988], [0.904966084367421], [0.9049735856665517]] Relaxation Volume Fits By Size: [[6.065250418981998, 6.063576821417524], [6.064514352338475], [6.062224643252847], [6.06261843953934], [6.062872148758795]] [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" 0.9585772926543542 "source-unit" "eV" "source-std-uncert-value" 5.499971393874151e-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" 4.0729350447654715 "source-unit" "angstrom" } "host-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "host-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9300000001224595 "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" 4.0729350447654715 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } } { "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" 0.9049944203859768 "source-unit" "eV" "source-std-uncert-value" 4.0355749489603656e-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" 4.0729350447654715 "source-unit" "angstrom" } "host-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "host-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9300000001224595 "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" 4.0729350447654715 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.063576821417524 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001385358168711992 } "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" 4.0729350447654715 "source-unit" "angstrom" } "host-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "host-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } } ]