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: Si diamond MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 [5.430999547243119] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29299864 0. 0. ] [ 0. 16.29299864 0. ] [ 0. 0. 16.29299864]] Unrelaxed Cell Vector: [16.29299864172936, 0.0, 16.29299864172936, 0.0, 0.0, 16.29299864172936] Unrelaxed Cell Energy: -1000.0800060732895 Energy of Unrelaxed Cell With Vacancy: -1000.0800060732895 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:34 -992.465667* 1.6525 FIRE: 1 16:11:34 -992.585357* 1.4025 FIRE: 2 16:11:34 -992.736882* 0.9946 FIRE: 3 16:11:34 -992.858570* 0.5701 FIRE: 4 16:11:34 -992.959384* 0.5435 FIRE: 5 16:11:34 -993.049054* 0.4347 FIRE: 6 16:11:34 -993.120233* 0.3324 FIRE: 7 16:11:34 -993.172846* 0.3423 FIRE: 8 16:11:34 -993.210488* 0.2067 FIRE: 9 16:11:34 -993.226139* 0.1862 FIRE: 10 16:11:34 -993.232749* 0.1700 FIRE: 11 16:11:34 -993.244222* 0.1414 FIRE: 12 16:11:34 -993.257805* 0.1265 FIRE: 13 16:11:34 -993.270876* 0.1253 FIRE: 14 16:11:34 -993.281886* 0.1225 FIRE: 15 16:11:34 -993.290554* 0.1160 FIRE: 16 16:11:34 -993.297188* 0.1032 FIRE: 17 16:11:34 -993.302360* 0.0819 FIRE: 18 16:11:34 -993.305361* 0.0882 FIRE: 19 16:11:34 -993.305790* 0.0670 FIRE: 20 16:11:34 -993.306103* 0.0638 FIRE: 21 16:11:34 -993.306680* 0.0577 FIRE: 22 16:11:34 -993.307433* 0.0492 FIRE: 23 16:11:34 -993.308260* 0.0421 FIRE: 24 16:11:34 -993.309069* 0.0470 FIRE: 25 16:11:34 -993.309802* 0.0512 FIRE: 26 16:11:34 -993.310442* 0.0541 FIRE: 27 16:11:34 -993.311055* 0.0549 FIRE: 28 16:11:34 -993.311642* 0.0526 FIRE: 29 16:11:34 -993.312175* 0.0461 FIRE: 30 16:11:34 -993.312588* 0.0350 FIRE: 31 16:11:34 -993.312832* 0.0201 FIRE: 32 16:11:34 -993.312956* 0.0219 FIRE: 33 16:11:34 -993.312989* 0.0212 FIRE: 34 16:11:34 -993.313049* 0.0196 FIRE: 35 16:11:34 -993.313129* 0.0175 FIRE: 36 16:11:34 -993.313218* 0.0148 FIRE: 37 16:11:34 -993.313308* 0.0119 FIRE: 38 16:11:34 -993.313391* 0.0099 FIRE: 39 16:11:34 -993.313464* 0.0132 FIRE: 40 16:11:34 -993.313534* 0.0157 FIRE: 41 16:11:34 -993.313601* 0.0168 FIRE: 42 16:11:34 -993.313669* 0.0159 FIRE: 43 16:11:34 -993.313735* 0.0127 FIRE: 44 16:11:34 -993.313795* 0.0087 FIRE: 45 16:11:34 -993.313845* 0.0111 FIRE: 46 16:11:34 -993.313892* 0.0117 FIRE: 47 16:11:34 -993.313949* 0.0094 FIRE: 48 16:11:34 -993.314008* 0.0097 FIRE: 49 16:11:34 -993.314043* 0.0135 FIRE: 50 16:11:34 -993.314055* 0.0142 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.117235 Iterations: 647 Function evaluations: 1090 Current VFE: 2.1172345115703592 Energy of Supercell: -1000.0800060732895 Unrelaxed Cell Volume: 4325.168824049982 Current Relaxed Cell Volume: 4308.830412159663 Current Relaxation Volume: 16.33841189031864 Current Cell: [[1.62724570e+01 0.00000000e+00 0.00000000e+00] [1.22479807e-07 1.62724572e+01 0.00000000e+00] [5.68561651e-08 7.83807063e-08 1.62724569e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:38 -993.332772* 0.0429 FIRE: 1 16:11:38 -993.332860* 0.0376 FIRE: 2 16:11:38 -993.332976* 0.0283 FIRE: 3 16:11:38 -993.333077* 0.0176 FIRE: 4 16:11:38 -993.333163* 0.0127 FIRE: 5 16:11:38 -993.333228* 0.0097 FIRE: 6 16:11:38 -993.333260* 0.0100 FIRE: 7 16:11:38 -993.333279* 0.0113 FIRE: 8 16:11:38 -993.333283* 0.0105 FIRE: 9 16:11:38 -993.333292* 0.0089 FIRE: 10 16:11:38 -993.333302* 0.0069 FIRE: 11 16:11:38 -993.333311* 0.0045 FIRE: 12 16:11:38 -993.333319* 0.0040 FIRE: 13 16:11:38 -993.333326* 0.0045 FIRE: 14 16:11:38 -993.333332* 0.0044 FIRE: 15 16:11:38 -993.333339* 0.0036 FIRE: 16 16:11:38 -993.333344* 0.0023 FIRE: 17 16:11:38 -993.333348* 0.0040 FIRE: 18 16:11:38 -993.333348* 0.0052 FIRE: 19 16:11:38 -993.333349* 0.0051 FIRE: 20 16:11:38 -993.333350* 0.0049 FIRE: 21 16:11:38 -993.333350* 0.0046 FIRE: 22 16:11:38 -993.333351* 0.0042 FIRE: 23 16:11:38 -993.333352* 0.0038 FIRE: 24 16:11:38 -993.333353* 0.0033 FIRE: 25 16:11:38 -993.333354* 0.0028 FIRE: 26 16:11:38 -993.333355* 0.0023 FIRE: 27 16:11:38 -993.333355* 0.0017 FIRE: 28 16:11:38 -993.333356* 0.0015 FIRE: 29 16:11:38 -993.333357* 0.0014 FIRE: 30 16:11:38 -993.333358* 0.0011 FIRE: 31 16:11:38 -993.333359* 0.0013 FIRE: 32 16:11:38 -993.333359* 0.0017 FIRE: 33 16:11:38 -993.333360* 0.0015 FIRE: 34 16:11:38 -993.333361* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.116636 Iterations: 159 Function evaluations: 351 Current VFE: 2.1166356036336538 Energy of Supercell: -1000.0800060732895 Unrelaxed Cell Volume: 4325.168824049982 Current Relaxed Cell Volume: 4308.458282861229 Current Relaxation Volume: 16.71054118875236 Current Cell: [[1.62719885e+01 0.00000000e+00 0.00000000e+00] [1.25165951e-07 1.62719885e+01 0.00000000e+00] [5.84060779e-08 7.80299259e-08 1.62719887e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:40 -993.333370* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.116636 Iterations: 106 Function evaluations: 267 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:41 -993.333370* 0.0009 FIRE: 1 16:11:41 -993.333371* 0.0007 FIRE: 2 16:11:41 -993.333371* 0.0004 FIRE: 3 16:11:41 -993.333371* 0.0005 FIRE: 4 16:11:41 -993.333371* 0.0005 FIRE: 5 16:11:41 -993.333372* 0.0005 FIRE: 6 16:11:41 -993.333372* 0.0006 FIRE: 7 16:11:41 -993.333372* 0.0006 FIRE: 8 16:11:41 -993.333372* 0.0005 FIRE: 9 16:11:41 -993.333372* 0.0002 FIRE: 10 16:11:41 -993.333372* 0.0002 FIRE: 11 16:11:41 -993.333372* 0.0002 FIRE: 12 16:11:41 -993.333372* 0.0001 FIRE: 13 16:11:41 -993.333372* 0.0001 FIRE: 14 16:11:41 -993.333372* 0.0001 FIRE: 15 16:11:41 -993.333372* 0.0001 FIRE: 16 16:11:41 -993.333372* 0.0001 FIRE: 17 16:11:41 -993.333372* 0.0001 FIRE: 18 16:11:41 -993.333372* 0.0001 FIRE: 19 16:11:41 -993.333372* 0.0001 FIRE: 20 16:11:41 -993.333372* 0.0001 Optimization terminated successfully. Current function value: 2.116634 Iterations: 182 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.1166340034003497 Vacancy Formation Energy (unrelaxed): 2.9843385452918483 Unrelaxed Cell Volume: 4325.168824049982 Relaxed Cell Volume: 4308.458282861229 Relaxation Volume: 16.71054118875236 Relaxed Cell Vector: [16.27197324989058, 1.2828505594853296e-07, 16.27197335803036, 5.8146128795211125e-08, 7.834052928908808e-08, 16.27197331656455] Unrelaxed Cell Vector: [16.29299864172936, 0.0, 16.29299864172936, 0.0, 0.0, 16.29299864172936] Relaxed Cell: [[1.62719732e+01 0.00000000e+00 0.00000000e+00] [1.28285056e-07 1.62719734e+01 0.00000000e+00] [5.81461288e-08 7.83405293e-08 1.62719733e+01]] Unrelaxed Cell: [[16.29299864 0. 0. ] [ 0. 16.29299864 0. ] [ 0. 0. 16.29299864]] Supercell Size: 4 Unrelaxed Cell: [[21.72399819 0. 0. ] [ 0. 21.72399819 0. ] [ 0. 0. 21.72399819]] Unrelaxed Cell Vector: [21.723998188972477, 0.0, 21.723998188972477, 0.0, 0.0, 21.723998188972477] Unrelaxed Cell Energy: -2370.5600143959477 Energy of Unrelaxed Cell With Vacancy: -2370.5600143959477 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:44 -2362.945676* 1.6525 FIRE: 1 16:11:44 -2363.065366* 1.4025 FIRE: 2 16:11:44 -2363.216890* 0.9946 FIRE: 3 16:11:44 -2363.338579* 0.5701 FIRE: 4 16:11:44 -2363.439393* 0.5435 FIRE: 5 16:11:44 -2363.529062* 0.4347 FIRE: 6 16:11:44 -2363.600227* 0.3324 FIRE: 7 16:11:44 -2363.652816* 0.3423 FIRE: 8 16:11:44 -2363.690658* 0.2070 FIRE: 9 16:11:44 -2363.707077* 0.1859 FIRE: 10 16:11:44 -2363.713594* 0.1695 FIRE: 11 16:11:44 -2363.724843* 0.1407 FIRE: 12 16:11:44 -2363.738025* 0.1265 FIRE: 13 16:11:44 -2363.750506* 0.1254 FIRE: 14 16:11:44 -2363.760818* 0.1225 FIRE: 15 16:11:44 -2363.768861* 0.1159 FIRE: 16 16:11:44 -2363.775188* 0.1031 FIRE: 17 16:11:44 -2363.780654* 0.0819 FIRE: 18 16:11:44 -2363.784900* 0.0885 FIRE: 19 16:11:44 -2363.787603* 0.0684 FIRE: 20 16:11:44 -2363.788501* 0.1008 FIRE: 21 16:11:44 -2363.788892* 0.0998 FIRE: 22 16:11:44 -2363.789618* 0.0980 FIRE: 23 16:11:44 -2363.790583* 0.0950 FIRE: 24 16:11:44 -2363.791674* 0.0908 FIRE: 25 16:11:44 -2363.792788* 0.0851 FIRE: 26 16:11:44 -2363.793854* 0.0778 FIRE: 27 16:11:44 -2363.794838* 0.0687 FIRE: 28 16:11:44 -2363.795813* 0.0569 FIRE: 29 16:11:44 -2363.796730* 0.0422 FIRE: 30 16:11:44 -2363.797493* 0.0252 FIRE: 31 16:11:44 -2363.797996* 0.0182 FIRE: 32 16:11:45 -2363.798237* 0.0229 FIRE: 33 16:11:45 -2363.798379* 0.0217 FIRE: 34 16:11:45 -2363.798429* 0.0209 FIRE: 35 16:11:45 -2363.798525* 0.0193 FIRE: 36 16:11:45 -2363.798656* 0.0171 FIRE: 37 16:11:45 -2363.798812* 0.0172 FIRE: 38 16:11:45 -2363.798981* 0.0189 FIRE: 39 16:11:45 -2363.799154* 0.0201 FIRE: 40 16:11:45 -2363.799325* 0.0206 FIRE: 41 16:11:45 -2363.799507* 0.0199 FIRE: 42 16:11:45 -2363.799696* 0.0177 FIRE: 43 16:11:45 -2363.799883* 0.0135 FIRE: 44 16:11:45 -2363.800055* 0.0074 FIRE: 45 16:11:45 -2363.800197* 0.0106 FIRE: 46 16:11:45 -2363.800311* 0.0138 FIRE: 47 16:11:45 -2363.800425* 0.0170 FIRE: 48 16:11:45 -2363.800569* 0.0195 FIRE: 49 16:11:45 -2363.800743* 0.0198 FIRE: 50 16:11:45 -2363.800929* 0.0162 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.121128 Iterations: 345 Function evaluations: 647 Current VFE: 2.1211282484946423 Energy of Supercell: -2370.5600143959477 Unrelaxed Cell Volume: 10252.252027377737 Current Relaxed Cell Volume: 10235.876252050477 Current Relaxation Volume: 16.37577532726027 Current Cell: [[2.17124253e+01 0.00000000e+00 0.00000000e+00] [5.42855190e-05 2.17124258e+01 0.00000000e+00] [6.48485453e-05 3.82246841e-05 2.17124256e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:51 -2363.808886* 0.0283 FIRE: 1 16:11:51 -2363.808942* 0.0249 FIRE: 2 16:11:51 -2363.809023* 0.0190 FIRE: 3 16:11:51 -2363.809102* 0.0121 FIRE: 4 16:11:51 -2363.809169* 0.0076 FIRE: 5 16:11:51 -2363.809213* 0.0054 FIRE: 6 16:11:51 -2363.809227* 0.0078 FIRE: 7 16:11:51 -2363.809230* 0.0073 FIRE: 8 16:11:51 -2363.809235* 0.0065 FIRE: 9 16:11:51 -2363.809241* 0.0053 FIRE: 10 16:11:52 -2363.809249* 0.0040 FIRE: 11 16:11:52 -2363.809257* 0.0034 FIRE: 12 16:11:52 -2363.809265* 0.0035 FIRE: 13 16:11:52 -2363.809272* 0.0032 FIRE: 14 16:11:52 -2363.809281* 0.0026 FIRE: 15 16:11:52 -2363.809290* 0.0030 FIRE: 16 16:11:52 -2363.809298* 0.0039 FIRE: 17 16:11:52 -2363.809306* 0.0045 FIRE: 18 16:11:52 -2363.809314* 0.0044 FIRE: 19 16:11:52 -2363.809324* 0.0037 FIRE: 20 16:11:52 -2363.809334* 0.0023 FIRE: 21 16:11:52 -2363.809343* 0.0014 FIRE: 22 16:11:52 -2363.809349* 0.0008 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.120663 Iterations: 259 Function evaluations: 501 Current VFE: 2.1206627640317492 Energy of Supercell: -2370.5600143959477 Unrelaxed Cell Volume: 10252.252027377737 Current Relaxed Cell Volume: 10235.608638206168 Current Relaxation Volume: 16.643389171569652 Current Cell: [[2.17122365e+01 0.00000000e+00 0.00000000e+00] [3.23368532e-05 2.17122367e+01 0.00000000e+00] [4.96506841e-05 5.23480471e-05 2.17122357e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:59 -2363.809352* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.120663 Iterations: 198 Function evaluations: 410 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:03 -2363.809352* 0.0008 FIRE: 1 16:12:03 -2363.809352* 0.0006 FIRE: 2 16:12:03 -2363.809352* 0.0004 FIRE: 3 16:12:03 -2363.809353* 0.0005 FIRE: 4 16:12:03 -2363.809353* 0.0004 FIRE: 5 16:12:03 -2363.809353* 0.0003 FIRE: 6 16:12:03 -2363.809354* 0.0004 FIRE: 7 16:12:03 -2363.809354* 0.0004 FIRE: 8 16:12:03 -2363.809354* 0.0003 FIRE: 9 16:12:03 -2363.809354* 0.0005 FIRE: 10 16:12:03 -2363.809354* 0.0004 FIRE: 11 16:12:03 -2363.809355* 0.0003 FIRE: 12 16:12:03 -2363.809355* 0.0004 FIRE: 13 16:12:03 -2363.809355* 0.0003 FIRE: 14 16:12:03 -2363.809355* 0.0002 FIRE: 15 16:12:03 -2363.809355* 0.0002 FIRE: 16 16:12:03 -2363.809355* 0.0002 FIRE: 17 16:12:03 -2363.809355* 0.0002 FIRE: 18 16:12:03 -2363.809355* 0.0001 FIRE: 19 16:12:03 -2363.809355* 0.0001 FIRE: 20 16:12:03 -2363.809355* 0.0001 Optimization terminated successfully. Current function value: 2.120660 Iterations: 349 Function evaluations: 677 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.120659704269201 Vacancy Formation Energy (unrelaxed): 2.9843385452918483 Unrelaxed Cell Volume: 10252.252027377737 Relaxed Cell Volume: 10235.608638206168 Relaxation Volume: 16.643389171569652 Relaxed Cell Vector: [21.712233669076426, 1.1908906917398519e-05, 21.712234013221405, 1.3822121851095527e-05, 8.388014973171239e-06, 21.712233045124243] Unrelaxed Cell Vector: [21.723998188972477, 0.0, 21.723998188972477, 0.0, 0.0, 21.723998188972477] Relaxed Cell: [[2.17122337e+01 0.00000000e+00 0.00000000e+00] [1.19089069e-05 2.17122340e+01 0.00000000e+00] [1.38221219e-05 8.38801497e-06 2.17122330e+01]] Unrelaxed Cell: [[21.72399819 0. 0. ] [ 0. 21.72399819 0. ] [ 0. 0. 21.72399819]] Supercell Size: 5 Unrelaxed Cell: [[27.15499774 0. 0. ] [ 0. 27.15499774 0. ] [ 0. 0. 27.15499774]] Unrelaxed Cell Vector: [27.154997736215595, 0.0, 27.154997736215595, 0.0, 0.0, 27.154997736215595] Unrelaxed Cell Energy: -4630.000028117087 Energy of Unrelaxed Cell With Vacancy: -4630.000028117087 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:11 -4622.385690* 1.6525 FIRE: 1 16:12:11 -4622.505379* 1.4025 FIRE: 2 16:12:12 -4622.656904* 0.9946 FIRE: 3 16:12:12 -4622.778592* 0.5701 FIRE: 4 16:12:12 -4622.879406* 0.5435 FIRE: 5 16:12:12 -4622.969076* 0.4347 FIRE: 6 16:12:12 -4623.040241* 0.3324 FIRE: 7 16:12:12 -4623.092830* 0.3423 FIRE: 8 16:12:12 -4623.130672* 0.2070 FIRE: 9 16:12:12 -4623.147092* 0.1859 FIRE: 10 16:12:12 -4623.153607* 0.1695 FIRE: 11 16:12:12 -4623.164854* 0.1407 FIRE: 12 16:12:12 -4623.178032* 0.1265 FIRE: 13 16:12:12 -4623.190512* 0.1254 FIRE: 14 16:12:12 -4623.200831* 0.1225 FIRE: 15 16:12:12 -4623.208899* 0.1159 FIRE: 16 16:12:12 -4623.215270* 0.1031 FIRE: 17 16:12:12 -4623.220785* 0.0819 FIRE: 18 16:12:12 -4623.225021* 0.0884 FIRE: 19 16:12:12 -4623.227533* 0.0681 FIRE: 20 16:12:12 -4623.227984* 0.1012 FIRE: 21 16:12:12 -4623.228369* 0.1003 FIRE: 22 16:12:12 -4623.229087* 0.0983 FIRE: 23 16:12:12 -4623.230048* 0.0953 FIRE: 24 16:12:12 -4623.231148* 0.0910 FIRE: 25 16:12:12 -4623.232294* 0.0852 FIRE: 26 16:12:12 -4623.233420* 0.0778 FIRE: 27 16:12:12 -4623.234494* 0.0687 FIRE: 28 16:12:12 -4623.235604* 0.0569 FIRE: 29 16:12:12 -4623.236702* 0.0424 FIRE: 30 16:12:12 -4623.237691* 0.0257 FIRE: 31 16:12:12 -4623.238447* 0.0179 FIRE: 32 16:12:12 -4623.238930* 0.0225 FIRE: 33 16:12:12 -4623.239276* 0.0209 FIRE: 34 16:12:12 -4623.239666* 0.0233 FIRE: 35 16:12:12 -4623.240211* 0.0315 FIRE: 36 16:12:12 -4623.240979* 0.0323 FIRE: 37 16:12:12 -4623.241911* 0.0248 FIRE: 38 16:12:12 -4623.242674* 0.0190 FIRE: 39 16:12:12 -4623.243007* 0.0152 FIRE: 40 16:12:12 -4623.243054* 0.0129 FIRE: 41 16:12:12 -4623.243130* 0.0089 FIRE: 42 16:12:12 -4623.243208* 0.0047 FIRE: 43 16:12:12 -4623.243275* 0.0074 FIRE: 44 16:12:12 -4623.243331* 0.0082 FIRE: 45 16:12:12 -4623.243379* 0.0068 FIRE: 46 16:12:12 -4623.243417* 0.0036 FIRE: 47 16:12:12 -4623.243440* 0.0060 FIRE: 48 16:12:12 -4623.243449* 0.0078 FIRE: 49 16:12:12 -4623.243453* 0.0075 FIRE: 50 16:12:12 -4623.243460* 0.0070 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.122381 Iterations: 382 Function evaluations: 683 Current VFE: 2.122380763335059 Energy of Supercell: -4630.000028117087 Unrelaxed Cell Volume: 20023.929740972126 Current Relaxed Cell Volume: 20007.33663524172 Current Relaxation Volume: 16.593105730404204 Current Cell: [[2.71474964e+01 0.00000000e+00 0.00000000e+00] [5.49623243e-05 2.71474944e+01 0.00000000e+00] [4.16047905e-05 3.41010258e-05 2.71474939e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:24 -4623.247647* 0.0039 FIRE: 1 16:12:24 -4623.247660* 0.0027 FIRE: 2 16:12:24 -4623.247678* 0.0018 FIRE: 3 16:12:24 -4623.247694* 0.0023 FIRE: 4 16:12:24 -4623.247709* 0.0021 FIRE: 5 16:12:24 -4623.247722* 0.0019 FIRE: 6 16:12:24 -4623.247730* 0.0020 FIRE: 7 16:12:24 -4623.247738* 0.0027 FIRE: 8 16:12:24 -4623.247751* 0.0019 FIRE: 9 16:12:24 -4623.247764* 0.0015 FIRE: 10 16:12:24 -4623.247774* 0.0016 FIRE: 11 16:12:24 -4623.247778* 0.0026 FIRE: 12 16:12:24 -4623.247779* 0.0024 FIRE: 13 16:12:24 -4623.247780* 0.0021 FIRE: 14 16:12:24 -4623.247781* 0.0017 FIRE: 15 16:12:24 -4623.247782* 0.0013 FIRE: 16 16:12:24 -4623.247783* 0.0008 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.122245 Iterations: 282 Function evaluations: 530 Current VFE: 2.1222447613190525 Energy of Supercell: -4630.000028117087 Unrelaxed Cell Volume: 20023.929740972126 Current Relaxed Cell Volume: 20007.30971871645 Current Relaxation Volume: 16.620022255676304 Current Cell: [[2.71474828e+01 0.00000000e+00 0.00000000e+00] [4.20925960e-05 2.71474825e+01 0.00000000e+00] [2.65808443e-05 2.99655148e-05 2.71474828e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:31 -4623.247783* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.122245 Iterations: 156 Function evaluations: 345 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:35 -4623.247783* 0.0008 FIRE: 1 16:12:35 -4623.247784* 0.0008 FIRE: 2 16:12:35 -4623.247784* 0.0008 FIRE: 3 16:12:35 -4623.247785* 0.0007 FIRE: 4 16:12:35 -4623.247785* 0.0005 FIRE: 5 16:12:35 -4623.247786* 0.0003 FIRE: 6 16:12:35 -4623.247786* 0.0004 FIRE: 7 16:12:35 -4623.247787* 0.0003 FIRE: 8 16:12:35 -4623.247788* 0.0004 FIRE: 9 16:12:35 -4623.247788* 0.0005 FIRE: 10 16:12:35 -4623.247788* 0.0005 FIRE: 11 16:12:35 -4623.247789* 0.0005 FIRE: 12 16:12:35 -4623.247789* 0.0003 FIRE: 13 16:12:35 -4623.247789* 0.0002 FIRE: 14 16:12:35 -4623.247789* 0.0002 FIRE: 15 16:12:36 -4623.247789* 0.0002 FIRE: 16 16:12:36 -4623.247789* 0.0002 FIRE: 17 16:12:36 -4623.247789* 0.0002 FIRE: 18 16:12:36 -4623.247789* 0.0001 FIRE: 19 16:12:36 -4623.247789* 0.0001 FIRE: 20 16:12:36 -4623.247789* 0.0001 Optimization terminated successfully. Current function value: 2.122239 Iterations: 255 Function evaluations: 532 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.122238778360952 Vacancy Formation Energy (unrelaxed): 2.9843385452913935 Unrelaxed Cell Volume: 20023.929740972126 Relaxed Cell Volume: 20007.30971871645 Relaxation Volume: 16.620022255676304 Relaxed Cell Vector: [27.147483583720895, 3.259086320384603e-05, 27.147483459750237, 2.565423287471627e-05, 1.991312104756725e-05, 27.147485115604084] Unrelaxed Cell Vector: [27.154997736215595, 0.0, 27.154997736215595, 0.0, 0.0, 27.154997736215595] Relaxed Cell: [[2.71474836e+01 0.00000000e+00 0.00000000e+00] [3.25908632e-05 2.71474835e+01 0.00000000e+00] [2.56542329e-05 1.99131210e-05 2.71474851e+01]] Unrelaxed Cell: [[27.15499774 0. 0. ] [ 0. 27.15499774 0. ] [ 0. 0. 27.15499774]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.9843385452918483, 2.9843385452918483, 2.9843385452913935] Formation Energy By Size: [2.1166340034003497, 2.120659704269201, 2.122238778360952] Relaxation Volume By Size: [16.71054118875236, 16.643389171569652, 16.620022255676304] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.98433855 2.98433855] Fitting Results: (array([ 2.98433855e+00, -2.94019001e-14]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.116634 2.1206597] Fitting Results: (array([ 2.12359738, -0.18801111]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [16.71054119 16.64338917] Fitting Results: (array([16.59438635, 3.13618069]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.98433855 2.98433855] Fitting Results: (array([2.98433855e+00, 5.96326097e-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: [2.1206597 2.12223878] Fitting Results: (array([ 2.12389551, -0.20709168]), 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: [16.64338917 16.62002226] Fitting Results: (array([16.59550615, 3.06451356]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.98433855 2.98433855 2.98433855] Fitting Results: (array([2.98433855e+00, 1.22437115e-11]), array([6.97762971e-26]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.116634 2.1206597 2.12223878] Fitting Results: (array([ 2.12372519, -0.1919338 ]), array([7.13698029e-09]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [16.71054119 16.64338917 16.62002226] Fitting Results: (array([16.59486643, 3.12144697]), array([1.00686615e-07]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.98433855 2.98433855 2.98433855] Fitting Results: (array([ 2.98433855e+00, 2.56452928e-10, -6.50712617e-10]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.116634 2.1206597 2.12223878] Fitting Results: (array([ 2.12406609, -0.27003637, 0.2081098 ]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [16.71054119 16.64338917 16.62002226] Fitting Results: (array([16.59614686, 2.82809167, 0.78166586]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.98433855 2.98433855 2.98433855] Fitting Results: (array([ 2.98433855e+00, 1.44582506e-10, -9.86493230e-10]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.116634 2.1206597 2.12223878] Fitting Results: (array([ 2.12401188, -0.23425818, 0.31549857]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [16.71054119 16.64338917 16.62002226] Fitting Results: (array([16.59594325, 2.96247549, 1.18502092]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.98433855 2.98433855 2.98433855] Fitting Results: (array([ 2.98433855e+00, 1.08179916e-10, -2.05464044e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.116634 2.1206597 2.12223878] Fitting Results: (array([ 2.12397765, -0.22261595, 0.65711158]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [16.71054119 16.64338917 16.62002226] Fitting Results: (array([16.59581466, 3.00620403, 2.46812836]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[2.984338545291846, 2.9843385452909144], [2.98433854529145], [2.9843385452903832], [2.9843385452905515], [2.984338545290659]] Formation Energy Fits By Size: [[2.123597377876199, 2.1238955118342626], [2.123725193763406], [2.1240660936350126], [2.1240118842583744], [2.123977650781894]] Relaxation Volume Fits By Size: [[16.5943863482201, 16.59550614719803], [16.594866428049947], [16.596146856922527], [16.595943245079884], [16.595814663242976]] [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" 2.9843385452909144 "source-unit" "eV" "source-std-uncert-value" 5.982958100503334e-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" [ "diamond" ] } "host-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.630000028117058 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.1238955118342626 "source-unit" "eV" "source-std-uncert-value" 0.00017068669114712355 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.630000028117058 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 16.59550614719803 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0030563835999393454 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]