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 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 [5.429390251636505] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28817075 0. 0. ] [ 0. 16.28817075 0. ] [ 0. 0. 16.28817075]] Unrelaxed Cell Vector: [16.288170754909515, 0.0, 16.288170754909515, 0.0, 0.0, 16.288170754909515] Unrelaxed Cell Energy: -998.8603497211038 Energy of Unrelaxed Cell With Vacancy: -998.8603497211038 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -991.075429* 0.2110 FIRE: 1 16:19:43 -991.081461* 0.1749 FIRE: 2 16:19:43 -991.088830* 0.1098 FIRE: 3 16:19:43 -991.092327* 0.0577 FIRE: 4 16:19:43 -991.091361* 0.0918 FIRE: 5 16:19:43 -991.091742* 0.0857 FIRE: 6 16:19:43 -991.092408* 0.0738 FIRE: 7 16:19:43 -991.093189* 0.0571 FIRE: 8 16:19:43 -991.093895* 0.0367 FIRE: 9 16:19:43 -991.094367* 0.0220 FIRE: 10 16:19:43 -991.094540* 0.0200 FIRE: 11 16:19:43 -991.094486* 0.0258 FIRE: 12 16:19:43 -991.094498* 0.0254 FIRE: 13 16:19:43 -991.094521* 0.0244 FIRE: 14 16:19:43 -991.094553* 0.0231 FIRE: 15 16:19:43 -991.094593* 0.0216 FIRE: 16 16:19:43 -991.094638* 0.0202 FIRE: 17 16:19:43 -991.094685* 0.0186 FIRE: 18 16:19:43 -991.094732* 0.0168 FIRE: 19 16:19:43 -991.094781* 0.0146 FIRE: 20 16:19:43 -991.094828* 0.0120 FIRE: 21 16:19:43 -991.094869* 0.0091 FIRE: 22 16:19:43 -991.094902* 0.0087 FIRE: 23 16:19:43 -991.094927* 0.0109 FIRE: 24 16:19:43 -991.094950* 0.0124 FIRE: 25 16:19:43 -991.094979* 0.0127 FIRE: 26 16:19:43 -991.095019* 0.0116 FIRE: 27 16:19:43 -991.095070* 0.0097 FIRE: 28 16:19:43 -991.095122* 0.0061 FIRE: 29 16:19:43 -991.095155* 0.0036 FIRE: 30 16:19:43 -991.095159* 0.0052 FIRE: 31 16:19:43 -991.095161* 0.0050 FIRE: 32 16:19:43 -991.095164* 0.0045 FIRE: 33 16:19:43 -991.095168* 0.0038 FIRE: 34 16:19:43 -991.095173* 0.0030 FIRE: 35 16:19:43 -991.095177* 0.0020 FIRE: 36 16:19:43 -991.095180* 0.0019 FIRE: 37 16:19:43 -991.095182* 0.0022 FIRE: 38 16:19:43 -991.095183* 0.0024 FIRE: 39 16:19:43 -991.095184* 0.0025 FIRE: 40 16:19:43 -991.095185* 0.0023 FIRE: 41 16:19:43 -991.095187* 0.0024 FIRE: 42 16:19:43 -991.095190* 0.0020 FIRE: 43 16:19:43 -991.095192* 0.0012 FIRE: 44 16:19:43 -991.095193* 0.0010 FIRE: 45 16:19:43 -991.095193* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140437 Iterations: 465 Function evaluations: 799 Current VFE: 3.1404366486607387 Energy of Supercell: -998.8603497211038 Unrelaxed Cell Volume: 4321.325104588273 Current Relaxed Cell Volume: 4319.051983688356 Current Relaxation Volume: 2.2731208999166483 Current Cell: [[ 1.62853142e+01 0.00000000e+00 0.00000000e+00] [-1.35186940e-07 1.62853143e+01 0.00000000e+00] [ 1.05778904e-07 -5.40363760e-08 1.62853143e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -991.095560* 0.0037 FIRE: 1 16:19:45 -991.095560* 0.0035 FIRE: 2 16:19:45 -991.095562* 0.0030 FIRE: 3 16:19:45 -991.095563* 0.0024 FIRE: 4 16:19:45 -991.095565* 0.0017 FIRE: 5 16:19:45 -991.095566* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140430 Iterations: 149 Function evaluations: 333 Current VFE: 3.1404301095802793 Energy of Supercell: -998.8603497211038 Unrelaxed Cell Volume: 4321.325104588273 Current Relaxed Cell Volume: 4319.027357252629 Current Relaxation Volume: 2.29774733564318 Current Cell: [[ 1.62852830e+01 0.00000000e+00 0.00000000e+00] [-1.34811022e-07 1.62852834e+01 0.00000000e+00] [ 1.08573896e-07 -5.57845774e-08 1.62852835e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -991.095566* 0.0010 FIRE: 1 16:19:46 -991.095566* 0.0011 FIRE: 2 16:19:46 -991.095567* 0.0011 FIRE: 3 16:19:46 -991.095567* 0.0011 FIRE: 4 16:19:46 -991.095568* 0.0011 FIRE: 5 16:19:46 -991.095568* 0.0010 FIRE: 6 16:19:46 -991.095569* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140428 Iterations: 133 Function evaluations: 315 Current VFE: 3.1404276102081212 Energy of Supercell: -998.8603497211038 Unrelaxed Cell Volume: 4321.325104588273 Current Relaxed Cell Volume: 4319.015676587184 Current Relaxation Volume: 2.3094280010882358 Current Cell: [[ 1.62852685e+01 0.00000000e+00 0.00000000e+00] [-1.37688202e-07 1.62852687e+01 0.00000000e+00] [ 1.08672886e-07 -5.58355232e-08 1.62852687e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -991.095569* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140428 Iterations: 117 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:48 -991.095569* 0.0008 FIRE: 1 16:19:48 -991.095569* 0.0008 FIRE: 2 16:19:48 -991.095569* 0.0007 FIRE: 3 16:19:48 -991.095569* 0.0005 FIRE: 4 16:19:48 -991.095569* 0.0004 FIRE: 5 16:19:48 -991.095569* 0.0003 FIRE: 6 16:19:48 -991.095569* 0.0003 FIRE: 7 16:19:48 -991.095569* 0.0002 FIRE: 8 16:19:48 -991.095569* 0.0001 FIRE: 9 16:19:48 -991.095569* 0.0001 FIRE: 10 16:19:48 -991.095569* 0.0001 FIRE: 11 16:19:48 -991.095569* 0.0001 FIRE: 12 16:19:48 -991.095569* 0.0001 FIRE: 13 16:19:48 -991.095569* 0.0001 FIRE: 14 16:19:48 -991.095569* 0.0001 FIRE: 15 16:19:48 -991.095569* 0.0001 FIRE: 16 16:19:48 -991.095569* 0.0001 FIRE: 17 16:19:48 -991.095569* 0.0001 FIRE: 18 16:19:48 -991.095569* 0.0001 FIRE: 19 16:19:48 -991.095569* 0.0001 FIRE: 20 16:19:48 -991.095569* 0.0001 Optimization terminated successfully. Current function value: 3.140427 Iterations: 175 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.140426823203029 Vacancy Formation Energy (unrelaxed): 3.160567118642007 Unrelaxed Cell Volume: 4321.325104588273 Relaxed Cell Volume: 4319.015676587184 Relaxation Volume: 2.3094280010882358 Relaxed Cell Vector: [16.2852527893622, -1.3607830020381954e-07, 16.285252615328137, 1.0944878443552133e-07, -5.7389054088690903e-08, 16.285252319126144] Unrelaxed Cell Vector: [16.288170754909515, 0.0, 16.288170754909515, 0.0, 0.0, 16.288170754909515] Relaxed Cell: [[ 1.62852528e+01 0.00000000e+00 0.00000000e+00] [-1.36078300e-07 1.62852526e+01 0.00000000e+00] [ 1.09448784e-07 -5.73890541e-08 1.62852523e+01]] Unrelaxed Cell: [[16.28817075 0. 0. ] [ 0. 16.28817075 0. ] [ 0. 0. 16.28817075]] Supercell Size: 4 Unrelaxed Cell: [[21.71756101 0. 0. ] [ 0. 21.71756101 0. ] [ 0. 0. 21.71756101]] Unrelaxed Cell Vector: [21.71756100654602, 0.0, 21.71756100654602, 0.0, 0.0, 21.71756100654602] Unrelaxed Cell Energy: -2367.6689771167257 Energy of Unrelaxed Cell With Vacancy: -2367.6689771167257 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:49 -2359.884057* 0.2110 FIRE: 1 16:19:49 -2359.890088* 0.1749 FIRE: 2 16:19:49 -2359.897457* 0.1098 FIRE: 3 16:19:49 -2359.900955* 0.0577 FIRE: 4 16:19:49 -2359.899988* 0.0918 FIRE: 5 16:19:49 -2359.900370* 0.0857 FIRE: 6 16:19:49 -2359.901035* 0.0738 FIRE: 7 16:19:49 -2359.901816* 0.0571 FIRE: 8 16:19:49 -2359.902522* 0.0367 FIRE: 9 16:19:49 -2359.902995* 0.0220 FIRE: 10 16:19:49 -2359.903169* 0.0200 FIRE: 11 16:19:49 -2359.903116* 0.0258 FIRE: 12 16:19:49 -2359.903128* 0.0254 FIRE: 13 16:19:49 -2359.903151* 0.0244 FIRE: 14 16:19:49 -2359.903183* 0.0231 FIRE: 15 16:19:49 -2359.903224* 0.0216 FIRE: 16 16:19:49 -2359.903269* 0.0202 FIRE: 17 16:19:49 -2359.903317* 0.0186 FIRE: 18 16:19:49 -2359.903365* 0.0168 FIRE: 19 16:19:49 -2359.903415* 0.0146 FIRE: 20 16:19:49 -2359.903463* 0.0120 FIRE: 21 16:19:49 -2359.903506* 0.0091 FIRE: 22 16:19:49 -2359.903542* 0.0087 FIRE: 23 16:19:49 -2359.903570* 0.0110 FIRE: 24 16:19:49 -2359.903598* 0.0124 FIRE: 25 16:19:49 -2359.903632* 0.0128 FIRE: 26 16:19:49 -2359.903680* 0.0117 FIRE: 27 16:19:49 -2359.903739* 0.0097 FIRE: 28 16:19:49 -2359.903801* 0.0060 FIRE: 29 16:19:49 -2359.903846* 0.0040 FIRE: 30 16:19:49 -2359.903862* 0.0051 FIRE: 31 16:19:49 -2359.903863* 0.0049 FIRE: 32 16:19:49 -2359.903867* 0.0044 FIRE: 33 16:19:49 -2359.903872* 0.0038 FIRE: 34 16:19:49 -2359.903877* 0.0029 FIRE: 35 16:19:49 -2359.903882* 0.0022 FIRE: 36 16:19:49 -2359.903886* 0.0020 FIRE: 37 16:19:49 -2359.903889* 0.0023 FIRE: 38 16:19:49 -2359.903892* 0.0026 FIRE: 39 16:19:49 -2359.903895* 0.0027 FIRE: 40 16:19:49 -2359.903899* 0.0026 FIRE: 41 16:19:49 -2359.903904* 0.0027 FIRE: 42 16:19:49 -2359.903911* 0.0023 FIRE: 43 16:19:49 -2359.903918* 0.0016 FIRE: 44 16:19:49 -2359.903924* 0.0013 FIRE: 45 16:19:49 -2359.903929* 0.0020 FIRE: 46 16:19:49 -2359.903934* 0.0021 FIRE: 47 16:19:49 -2359.903940* 0.0014 FIRE: 48 16:19:49 -2359.903944* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140523 Iterations: 325 Function evaluations: 598 Current VFE: 3.1405233708078413 Energy of Supercell: -2367.6689771167257 Unrelaxed Cell Volume: 10243.140988653688 Current Relaxed Cell Volume: 10240.862501445405 Current Relaxation Volume: 2.278487208282968 Current Cell: [[ 2.17159508e+01 0.00000000e+00 0.00000000e+00] [ 2.23699357e-08 2.17159504e+01 0.00000000e+00] [ 1.09307125e-07 -2.50394257e-07 2.17159505e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:52 -2359.904100* 0.0015 FIRE: 1 16:19:52 -2359.904101* 0.0013 FIRE: 2 16:19:52 -2359.904101* 0.0011 FIRE: 3 16:19:52 -2359.904102* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140522 Iterations: 141 Function evaluations: 321 Current VFE: 3.140521575493949 Energy of Supercell: -2367.6689771167257 Unrelaxed Cell Volume: 10243.140988653688 Current Relaxed Cell Volume: 10240.858335705443 Current Relaxation Volume: 2.282652948244504 Current Cell: [[ 2.17159475e+01 0.00000000e+00 0.00000000e+00] [ 2.30398889e-08 2.17159477e+01 0.00000000e+00] [ 1.11089925e-07 -2.46130103e-07 2.17159477e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:54 -2359.904102* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140522 Iterations: 114 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:56 -2359.904102* 0.0007 FIRE: 1 16:19:56 -2359.904102* 0.0007 FIRE: 2 16:19:56 -2359.904103* 0.0007 FIRE: 3 16:19:56 -2359.904103* 0.0007 FIRE: 4 16:19:56 -2359.904103* 0.0007 FIRE: 5 16:19:56 -2359.904104* 0.0005 FIRE: 6 16:19:56 -2359.904104* 0.0004 FIRE: 7 16:19:56 -2359.904105* 0.0002 FIRE: 8 16:19:56 -2359.904105* 0.0003 FIRE: 9 16:19:56 -2359.904105* 0.0002 FIRE: 10 16:19:56 -2359.904105* 0.0002 FIRE: 11 16:19:56 -2359.904105* 0.0002 FIRE: 12 16:19:56 -2359.904105* 0.0002 FIRE: 13 16:19:56 -2359.904105* 0.0002 FIRE: 14 16:19:56 -2359.904105* 0.0002 FIRE: 15 16:19:56 -2359.904105* 0.0002 FIRE: 16 16:19:56 -2359.904105* 0.0002 FIRE: 17 16:19:56 -2359.904105* 0.0002 FIRE: 18 16:19:56 -2359.904105* 0.0002 FIRE: 19 16:19:56 -2359.904105* 0.0001 FIRE: 20 16:19:56 -2359.904105* 0.0001 Optimization terminated successfully. Current function value: 3.140518 Iterations: 183 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.140518290973887 Vacancy Formation Energy (unrelaxed): 3.1605671186403015 Unrelaxed Cell Volume: 10243.140988653688 Relaxed Cell Volume: 10240.858335705443 Relaxation Volume: 2.282652948244504 Relaxed Cell Vector: [21.715934992540113, 2.2805682596999267e-08, 21.71593510054948, 1.1268255749842486e-07, -2.516119839715215e-07, 21.715934976245084] Unrelaxed Cell Vector: [21.71756100654602, 0.0, 21.71756100654602, 0.0, 0.0, 21.71756100654602] Relaxed Cell: [[ 2.17159350e+01 0.00000000e+00 0.00000000e+00] [ 2.28056826e-08 2.17159351e+01 0.00000000e+00] [ 1.12682557e-07 -2.51611984e-07 2.17159350e+01]] Unrelaxed Cell: [[21.71756101 0. 0. ] [ 0. 21.71756101 0. ] [ 0. 0. 21.71756101]] Supercell Size: 5 Unrelaxed Cell: [[27.14695126 0. 0. ] [ 0. 27.14695126 0. ] [ 0. 0. 27.14695126]] Unrelaxed Cell Vector: [27.146951258182526, 0.0, 27.146951258182526, 0.0, 0.0, 27.146951258182526] Unrelaxed Cell Energy: -4624.353470930719 Energy of Unrelaxed Cell With Vacancy: -4624.353470930719 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:58 -4616.568550* 0.2110 FIRE: 1 16:19:58 -4616.574582* 0.1749 FIRE: 2 16:19:58 -4616.581951* 0.1098 FIRE: 3 16:19:58 -4616.585448* 0.0577 FIRE: 4 16:19:58 -4616.584482* 0.0918 FIRE: 5 16:19:58 -4616.584864* 0.0857 FIRE: 6 16:19:58 -4616.585529* 0.0738 FIRE: 7 16:19:58 -4616.586310* 0.0571 FIRE: 8 16:19:58 -4616.587016* 0.0367 FIRE: 9 16:19:58 -4616.587489* 0.0220 FIRE: 10 16:19:58 -4616.587663* 0.0200 FIRE: 11 16:19:58 -4616.587610* 0.0258 FIRE: 12 16:19:58 -4616.587622* 0.0254 FIRE: 13 16:19:58 -4616.587645* 0.0244 FIRE: 14 16:19:58 -4616.587677* 0.0231 FIRE: 15 16:19:58 -4616.587717* 0.0216 FIRE: 16 16:19:58 -4616.587763* 0.0202 FIRE: 17 16:19:58 -4616.587811* 0.0186 FIRE: 18 16:19:58 -4616.587859* 0.0168 FIRE: 19 16:19:58 -4616.587909* 0.0146 FIRE: 20 16:19:58 -4616.587957* 0.0120 FIRE: 21 16:19:58 -4616.588000* 0.0091 FIRE: 22 16:19:58 -4616.588036* 0.0087 FIRE: 23 16:19:58 -4616.588064* 0.0110 FIRE: 24 16:19:58 -4616.588092* 0.0124 FIRE: 25 16:19:58 -4616.588126* 0.0128 FIRE: 26 16:19:58 -4616.588174* 0.0117 FIRE: 27 16:19:58 -4616.588234* 0.0097 FIRE: 28 16:19:58 -4616.588297* 0.0060 FIRE: 29 16:19:58 -4616.588343* 0.0040 FIRE: 30 16:19:58 -4616.588361* 0.0051 FIRE: 31 16:19:58 -4616.588363* 0.0048 FIRE: 32 16:19:58 -4616.588367* 0.0044 FIRE: 33 16:19:58 -4616.588372* 0.0037 FIRE: 34 16:19:58 -4616.588377* 0.0029 FIRE: 35 16:19:58 -4616.588382* 0.0022 FIRE: 36 16:19:58 -4616.588387* 0.0020 FIRE: 37 16:19:58 -4616.588391* 0.0023 FIRE: 38 16:19:58 -4616.588395* 0.0026 FIRE: 39 16:19:58 -4616.588399* 0.0027 FIRE: 40 16:19:58 -4616.588404* 0.0026 FIRE: 41 16:19:58 -4616.588410* 0.0026 FIRE: 42 16:19:58 -4616.588418* 0.0023 FIRE: 43 16:19:58 -4616.588427* 0.0017 FIRE: 44 16:19:58 -4616.588435* 0.0014 FIRE: 45 16:19:58 -4616.588442* 0.0021 FIRE: 46 16:19:58 -4616.588450* 0.0022 FIRE: 47 16:19:58 -4616.588459* 0.0014 FIRE: 48 16:19:58 -4616.588466* 0.0011 FIRE: 49 16:19:58 -4616.588471* 0.0018 FIRE: 50 16:19:58 -4616.588476* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140561 Iterations: 220 Function evaluations: 448 Current VFE: 3.1405613828101195 Energy of Supercell: -4624.353470930719 Unrelaxed Cell Volume: 20006.13474346425 Current Relaxed Cell Volume: 20003.85813579329 Current Relaxation Volume: 2.2766076709594927 Current Cell: [[2.71459208e+01 0.00000000e+00 0.00000000e+00] [2.20151044e-05 2.71459233e+01 0.00000000e+00] [1.52766477e-05 9.74733320e-06 2.71459204e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:02 -4616.588556* 0.0014 FIRE: 1 16:20:02 -4616.588557* 0.0012 FIRE: 2 16:20:02 -4616.588558* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140560 Iterations: 208 Function evaluations: 424 Current VFE: 3.1405598528717746 Energy of Supercell: -4624.353470930719 Unrelaxed Cell Volume: 20006.13474346425 Current Relaxed Cell Volume: 20003.854875128305 Current Relaxation Volume: 2.27986833594332 Current Cell: [[2.71459210e+01 0.00000000e+00 0.00000000e+00] [1.09305207e-05 2.71459193e+01 0.00000000e+00] [8.46664009e-06 1.38007096e-05 2.71459197e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:07 -4616.588558* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140560 Iterations: 171 Function evaluations: 368 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:10 -4616.588558* 0.0008 FIRE: 1 16:20:10 -4616.588558* 0.0007 FIRE: 2 16:20:10 -4616.588558* 0.0006 FIRE: 3 16:20:10 -4616.588559* 0.0004 FIRE: 4 16:20:10 -4616.588559* 0.0003 FIRE: 5 16:20:10 -4616.588560* 0.0003 FIRE: 6 16:20:10 -4616.588560* 0.0002 FIRE: 7 16:20:10 -4616.588561* 0.0002 FIRE: 8 16:20:10 -4616.588561* 0.0002 FIRE: 9 16:20:10 -4616.588562* 0.0001 FIRE: 10 16:20:10 -4616.588562* 0.0001 FIRE: 11 16:20:10 -4616.588562* 0.0002 FIRE: 12 16:20:10 -4616.588562* 0.0002 FIRE: 13 16:20:10 -4616.588562* 0.0002 FIRE: 14 16:20:10 -4616.588562* 0.0001 FIRE: 15 16:20:10 -4616.588562* 0.0001 FIRE: 16 16:20:10 -4616.588562* 0.0001 FIRE: 17 16:20:10 -4616.588562* 0.0001 FIRE: 18 16:20:10 -4616.588562* 0.0001 FIRE: 19 16:20:10 -4616.588562* 0.0001 FIRE: 20 16:20:10 -4616.588562* 0.0001 Optimization terminated successfully. Current function value: 3.140555 Iterations: 184 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.1405552286651073 Vacancy Formation Energy (unrelaxed): 3.1605671186407562 Unrelaxed Cell Volume: 20006.13474346425 Relaxed Cell Volume: 20003.854875128305 Relaxation Volume: 2.27986833594332 Relaxed Cell Vector: [27.1459151357735, 1.1061029973038438e-05, 27.14591345267578, 8.754774952761509e-06, 1.3236457467305052e-05, 27.145913858829616] Unrelaxed Cell Vector: [27.146951258182526, 0.0, 27.146951258182526, 0.0, 0.0, 27.146951258182526] Relaxed Cell: [[2.71459151e+01 0.00000000e+00 0.00000000e+00] [1.10610300e-05 2.71459135e+01 0.00000000e+00] [8.75477495e-06 1.32364575e-05 2.71459139e+01]] Unrelaxed Cell: [[27.14695126 0. 0. ] [ 0. 27.14695126 0. ] [ 0. 0. 27.14695126]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.160567118642007, 3.1605671186403015, 3.1605671186407562] Formation Energy By Size: [3.140426823203029, 3.140518290973887, 3.1405552286651073] Relaxation Volume By Size: [2.3094280010882358, 2.282652948244504, 2.27986833594332] [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: [3.16056712 3.16056712] Fitting Results: (array([3.16056712e+00, 7.96630171e-11]), 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: [3.14042682 3.14051829] Fitting Results: (array([ 3.14058504, -0.00427179]), 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: [2.309428 2.28265295] Fitting Results: (array([2.2631144 , 1.25046733]), 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: [3.16056712 3.16056712] Fitting Results: (array([ 3.16056712e+00, -5.96326399e-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: [3.14051829 3.14055523] Fitting Results: (array([ 3.14059398, -0.00484429]), 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: [2.28265295 2.27986834] Fitting Results: (array([2.27694678, 0.36519506]), 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: [3.16056712 3.16056712 3.16056712] Fitting Results: (array([3.16056712e+00, 5.10245587e-11]), array([3.80405182e-25]), 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: [3.14042682 3.14051829 3.14055523] Fitting Results: (array([ 3.14058887, -0.00438949]), array([6.42503436e-12]), 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: [2.309428 2.28265295 2.27986834] Fitting Results: (array([2.26904461, 1.06846821]), array([1.5363331e-05]), 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: [3.16056712 3.16056712 3.16056712] Fitting Results: (array([ 3.16056712e+00, -5.19180763e-10, 1.51935232e-09]), 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: [3.14042682 3.14051829 3.14055523] Fitting Results: (array([ 3.1405991 , -0.00673289, 0.00624415]), 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: [2.309428 2.28265295 2.27986834] Fitting Results: (array([ 2.28486118, -2.55521951, 9.65557118]), 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: [3.16056712 3.16056712 3.16056712] Fitting Results: (array([ 3.16056712e+00, -2.57974086e-10, 2.30336817e-09]), 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: [3.14042682 3.14051829 3.14055523] Fitting Results: (array([ 3.14059747, -0.00565939, 0.00946625]), 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: [2.309428 2.28265295 2.27986834] Fitting Results: (array([ 2.28234605, -0.89523592, 14.63803705]), 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: [3.16056712 3.16056712 3.16056712] Fitting Results: (array([ 3.16056712e+00, -1.72977361e-10, 4.79739065e-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: [3.14042682 3.14051829 3.14055523] Fitting Results: (array([ 3.14059645, -0.00531008, 0.01971604]), 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: [2.309428 2.28265295 2.27986834] Fitting Results: (array([ 2.28075774, -0.3550767 , 30.48769321]), 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: [[3.160567118639055, 3.160567118641232], [3.160567118639992], [3.160567118642479], [3.1605671186420823], [3.1605671186418323]] Formation Energy Fits By Size: [[3.1405850377255913, 3.1405939829640896], [3.1405888727251456], [3.140599101116017], [3.1405974746129304], [3.140596447468577]] Relaxation Volume Fits By Size: [[2.2631143961693465, 2.276946775496175], [2.2690446090417375], [2.284861178100701], [2.282346051458991], [2.280757737147444]] [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" 3.160567118641232 "source-unit" "eV" "source-std-uncert-value" 4.624206667358689e-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" 5.429390251636505 "source-unit" "angstrom" } "host-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "host-c" { "source-value" 5.429390251636505 "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" 4.624353470931101 "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" 5.429390251636505 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429390251636505 "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" 3.1405939829640896 "source-unit" "eV" "source-std-uncert-value" 6.8977363280986934e-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" 5.429390251636505 "source-unit" "angstrom" } "host-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "host-c" { "source-value" 5.429390251636505 "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" 4.624353470931101 "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" 5.429390251636505 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429390251636505 "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" 2.276946775496175 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015184100208158713 } "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" 5.429390251636505 "source-unit" "angstrom" } "host-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "host-c" { "source-value" 5.429390251636505 "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" ] } } ]