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 Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 [5.425452426075935] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.27635728 0. 0. ] [ 0. 16.27635728 0. ] [ 0. 0. 16.27635728]] Unrelaxed Cell Vector: [16.276357278227806, 0.0, 16.276357278227806, 0.0, 0.0, 16.276357278227806] Unrelaxed Cell Energy: -1003.8002409966629 Energy of Unrelaxed Cell With Vacancy: -1003.8002409966629 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:14 -995.963120* 0.4080 FIRE: 1 16:15:14 -995.980481* 0.4057 FIRE: 2 16:15:14 -996.007787* 0.3980 FIRE: 3 16:15:14 -996.036380* 0.3797 FIRE: 4 16:15:14 -996.062753* 0.3446 FIRE: 5 16:15:14 -996.088057* 0.2899 FIRE: 6 16:15:14 -996.112200* 0.2175 FIRE: 7 16:15:14 -996.131885* 0.1338 FIRE: 8 16:15:14 -996.145401* 0.0998 FIRE: 9 16:15:14 -996.151849* 0.0962 FIRE: 10 16:15:14 -996.152742* 0.0916 FIRE: 11 16:15:14 -996.154342* 0.0828 FIRE: 12 16:15:14 -996.156337* 0.0707 FIRE: 13 16:15:14 -996.158387* 0.0564 FIRE: 14 16:15:14 -996.160229* 0.0426 FIRE: 15 16:15:14 -996.161757* 0.0477 FIRE: 16 16:15:14 -996.163016* 0.0505 FIRE: 17 16:15:14 -996.164210* 0.0473 FIRE: 18 16:15:14 -996.165326* 0.0355 FIRE: 19 16:15:14 -996.166198* 0.0381 FIRE: 20 16:15:14 -996.166562* 0.0412 FIRE: 21 16:15:14 -996.166600* 0.0408 FIRE: 22 16:15:14 -996.166673* 0.0400 FIRE: 23 16:15:14 -996.166773* 0.0388 FIRE: 24 16:15:14 -996.166895* 0.0372 FIRE: 25 16:15:14 -996.167029* 0.0353 FIRE: 26 16:15:14 -996.167167* 0.0331 FIRE: 27 16:15:14 -996.167305* 0.0306 FIRE: 28 16:15:14 -996.167450* 0.0275 FIRE: 29 16:15:14 -996.167600* 0.0239 FIRE: 30 16:15:14 -996.167748* 0.0198 FIRE: 31 16:15:15 -996.167889* 0.0153 FIRE: 32 16:15:15 -996.168011* 0.0107 FIRE: 33 16:15:15 -996.168107* 0.0089 FIRE: 34 16:15:15 -996.168179* 0.0109 FIRE: 35 16:15:15 -996.168243* 0.0107 FIRE: 36 16:15:15 -996.168308* 0.0080 FIRE: 37 16:15:15 -996.168360* 0.0070 FIRE: 38 16:15:15 -996.168378* 0.0063 FIRE: 39 16:15:15 -996.168383* 0.0062 FIRE: 40 16:15:15 -996.168392* 0.0061 FIRE: 41 16:15:15 -996.168403* 0.0059 FIRE: 42 16:15:15 -996.168414* 0.0057 FIRE: 43 16:15:15 -996.168425* 0.0053 FIRE: 44 16:15:15 -996.168434* 0.0049 FIRE: 45 16:15:15 -996.168442* 0.0043 FIRE: 46 16:15:15 -996.168450* 0.0035 FIRE: 47 16:15:15 -996.168455* 0.0024 FIRE: 48 16:15:15 -996.168457* 0.0012 FIRE: 49 16:15:15 -996.168458* 0.0012 FIRE: 50 16:15:15 -996.168458* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.977991 Iterations: 402 Function evaluations: 726 Current VFE: 2.977990815435419 Energy of Supercell: -1003.8002409966629 Unrelaxed Cell Volume: 4311.929416579792 Current Relaxed Cell Volume: 4321.423115808079 Current Relaxation Volume: -9.493699228287369 Current Cell: [[1.62882940e+01 0.00000000e+00 0.00000000e+00] [4.20962268e-05 1.62882941e+01 0.00000000e+00] [2.96262501e-05 3.04840220e-05 1.62882936e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:22 -996.175027* 0.0125 FIRE: 1 16:15:22 -996.175034* 0.0120 FIRE: 2 16:15:22 -996.175047* 0.0109 FIRE: 3 16:15:22 -996.175063* 0.0094 FIRE: 4 16:15:22 -996.175079* 0.0077 FIRE: 5 16:15:22 -996.175094* 0.0058 FIRE: 6 16:15:22 -996.175108* 0.0040 FIRE: 7 16:15:22 -996.175118* 0.0023 FIRE: 8 16:15:22 -996.175124* 0.0016 FIRE: 9 16:15:22 -996.175127* 0.0014 FIRE: 10 16:15:22 -996.175127* 0.0024 FIRE: 11 16:15:22 -996.175128* 0.0024 FIRE: 12 16:15:22 -996.175128* 0.0023 FIRE: 13 16:15:22 -996.175129* 0.0022 FIRE: 14 16:15:22 -996.175130* 0.0020 FIRE: 15 16:15:22 -996.175131* 0.0018 FIRE: 16 16:15:22 -996.175132* 0.0015 FIRE: 17 16:15:22 -996.175133* 0.0012 FIRE: 18 16:15:22 -996.175134* 0.0008 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.977881 Iterations: 168 Function evaluations: 370 Current VFE: 2.9778814674182286 Energy of Supercell: -1003.8002409966629 Unrelaxed Cell Volume: 4311.929416579792 Current Relaxed Cell Volume: 4321.605374560741 Current Relaxation Volume: -9.675957980949534 Current Cell: [[1.62885229e+01 0.00000000e+00 0.00000000e+00] [4.16186632e-05 1.62885230e+01 0.00000000e+00] [3.03580994e-05 3.08238080e-05 1.62885227e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:28 -996.175136* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.977881 Iterations: 234 Function evaluations: 454 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:36 -996.175136* 0.0006 FIRE: 1 16:15:36 -996.175136* 0.0005 FIRE: 2 16:15:36 -996.175136* 0.0005 FIRE: 3 16:15:36 -996.175137* 0.0004 FIRE: 4 16:15:36 -996.175137* 0.0003 FIRE: 5 16:15:36 -996.175137* 0.0002 FIRE: 6 16:15:36 -996.175137* 0.0002 FIRE: 7 16:15:36 -996.175137* 0.0001 FIRE: 8 16:15:36 -996.175137* 0.0001 FIRE: 9 16:15:36 -996.175137* 0.0001 FIRE: 10 16:15:36 -996.175137* 0.0001 FIRE: 11 16:15:36 -996.175137* 0.0001 FIRE: 12 16:15:36 -996.175137* 0.0001 FIRE: 13 16:15:36 -996.175137* 0.0001 FIRE: 14 16:15:36 -996.175137* 0.0001 FIRE: 15 16:15:36 -996.175137* 0.0001 FIRE: 16 16:15:36 -996.175137* 0.0001 FIRE: 17 16:15:36 -996.175137* 0.0001 FIRE: 18 16:15:36 -996.175137* 0.0000 FIRE: 19 16:15:36 -996.175137* 0.0000 FIRE: 20 16:15:36 -996.175137* 0.0000 Optimization terminated successfully. Current function value: 2.977881 Iterations: 365 Function evaluations: 693 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.9778806287146153 Vacancy Formation Energy (unrelaxed): 3.189897278853664 Unrelaxed Cell Volume: 4311.929416579792 Relaxed Cell Volume: 4321.605374560741 Relaxation Volume: -9.675957980949534 Relaxed Cell Vector: [16.28851874789462, 9.96852839535403e-06, 16.28851831304764, 7.195180771016723e-06, 7.3989055024408724e-06, 16.288518344953097] Unrelaxed Cell Vector: [16.276357278227806, 0.0, 16.276357278227806, 0.0, 0.0, 16.276357278227806] Relaxed Cell: [[1.62885187e+01 0.00000000e+00 0.00000000e+00] [9.96852840e-06 1.62885183e+01 0.00000000e+00] [7.19518077e-06 7.39890550e-06 1.62885183e+01]] Unrelaxed Cell: [[16.27635728 0. 0. ] [ 0. 16.27635728 0. ] [ 0. 0. 16.27635728]] Supercell Size: 4 Unrelaxed Cell: [[21.7018097 0. 0. ] [ 0. 21.7018097 0. ] [ 0. 0. 21.7018097]] Unrelaxed Cell Vector: [21.70180970430374, 0.0, 21.70180970430374, 0.0, 0.0, 21.70180970430374] Unrelaxed Cell Energy: -2379.378349029316 Energy of Unrelaxed Cell With Vacancy: -2379.378349029316 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:46 -2371.541228* 0.4080 FIRE: 1 16:15:46 -2371.558589* 0.4057 FIRE: 2 16:15:46 -2371.585895* 0.3980 FIRE: 3 16:15:46 -2371.614488* 0.3797 FIRE: 4 16:15:46 -2371.640861* 0.3446 FIRE: 5 16:15:46 -2371.666165* 0.2899 FIRE: 6 16:15:46 -2371.690308* 0.2175 FIRE: 7 16:15:46 -2371.709994* 0.1338 FIRE: 8 16:15:46 -2371.723515* 0.0998 FIRE: 9 16:15:46 -2371.729977* 0.0962 FIRE: 10 16:15:46 -2371.730871* 0.0916 FIRE: 11 16:15:46 -2371.732475* 0.0828 FIRE: 12 16:15:46 -2371.734478* 0.0707 FIRE: 13 16:15:46 -2371.736541* 0.0564 FIRE: 14 16:15:46 -2371.738406* 0.0426 FIRE: 15 16:15:47 -2371.739971* 0.0477 FIRE: 16 16:15:47 -2371.741288* 0.0505 FIRE: 17 16:15:47 -2371.742577* 0.0474 FIRE: 18 16:15:47 -2371.743846* 0.0359 FIRE: 19 16:15:47 -2371.744948* 0.0381 FIRE: 20 16:15:47 -2371.745632* 0.0414 FIRE: 21 16:15:47 -2371.745866* 0.0408 FIRE: 22 16:15:47 -2371.745942* 0.0404 FIRE: 23 16:15:47 -2371.746084* 0.0397 FIRE: 24 16:15:47 -2371.746275* 0.0385 FIRE: 25 16:15:47 -2371.746494* 0.0370 FIRE: 26 16:15:47 -2371.746721* 0.0352 FIRE: 27 16:15:47 -2371.746941* 0.0329 FIRE: 28 16:15:47 -2371.747146* 0.0302 FIRE: 29 16:15:47 -2371.747353* 0.0268 FIRE: 30 16:15:47 -2371.747561* 0.0226 FIRE: 31 16:15:47 -2371.747763* 0.0177 FIRE: 32 16:15:47 -2371.747945* 0.0122 FIRE: 33 16:15:47 -2371.748083* 0.0086 FIRE: 34 16:15:47 -2371.748172* 0.0132 FIRE: 35 16:15:47 -2371.748251* 0.0151 FIRE: 36 16:15:47 -2371.748364* 0.0134 FIRE: 37 16:15:47 -2371.748508* 0.0084 FIRE: 38 16:15:47 -2371.748633* 0.0078 FIRE: 39 16:15:47 -2371.748698* 0.0065 FIRE: 40 16:15:47 -2371.748707* 0.0059 FIRE: 41 16:15:47 -2371.748722* 0.0058 FIRE: 42 16:15:47 -2371.748739* 0.0057 FIRE: 43 16:15:47 -2371.748754* 0.0054 FIRE: 44 16:15:47 -2371.748765* 0.0051 FIRE: 45 16:15:47 -2371.748773* 0.0045 FIRE: 46 16:15:47 -2371.748781* 0.0039 FIRE: 47 16:15:47 -2371.748788* 0.0030 FIRE: 48 16:15:47 -2371.748793* 0.0019 FIRE: 49 16:15:47 -2371.748792* 0.0012 FIRE: 50 16:15:47 -2371.748792* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.979529 Iterations: 300 Function evaluations: 569 Current VFE: 2.979529378649204 Energy of Supercell: -2379.378349029316 Unrelaxed Cell Volume: 10220.869728189122 Current Relaxed Cell Volume: 10230.39318564489 Current Relaxation Volume: -9.523457455768948 Current Cell: [[2.17085480e+01 0.00000000e+00 0.00000000e+00] [3.05134978e-05 2.17085469e+01 0.00000000e+00] [3.54171799e-05 7.27723931e-05 2.17085489e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:00 -2371.751596* 0.0052 FIRE: 1 16:16:00 -2371.751599* 0.0049 FIRE: 2 16:16:00 -2371.751603* 0.0045 FIRE: 3 16:16:00 -2371.751607* 0.0038 FIRE: 4 16:16:00 -2371.751610* 0.0031 FIRE: 5 16:16:00 -2371.751613* 0.0023 FIRE: 6 16:16:00 -2371.751616* 0.0015 FIRE: 7 16:16:00 -2371.751617* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.979509 Iterations: 224 Function evaluations: 437 Current VFE: 2.9795089984272636 Energy of Supercell: -2379.378349029316 Unrelaxed Cell Volume: 10220.869728189122 Current Relaxed Cell Volume: 10230.441439868202 Current Relaxation Volume: -9.571711679080181 Current Cell: [[2.17085833e+01 0.00000000e+00 0.00000000e+00] [3.58082750e-05 2.17085816e+01 0.00000000e+00] [4.59534608e-05 3.05559546e-05 2.17085814e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:10 -2371.751617* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.979509 Iterations: 267 Function evaluations: 498 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:18 -2371.751617* 0.0008 FIRE: 1 16:16:19 -2371.751617* 0.0008 FIRE: 2 16:16:19 -2371.751618* 0.0008 FIRE: 3 16:16:19 -2371.751618* 0.0008 FIRE: 4 16:16:19 -2371.751619* 0.0008 FIRE: 5 16:16:19 -2371.751619* 0.0008 FIRE: 6 16:16:19 -2371.751619* 0.0007 FIRE: 7 16:16:19 -2371.751619* 0.0006 FIRE: 8 16:16:19 -2371.751620* 0.0005 FIRE: 9 16:16:19 -2371.751620* 0.0003 FIRE: 10 16:16:19 -2371.751620* 0.0002 FIRE: 11 16:16:19 -2371.751620* 0.0003 FIRE: 12 16:16:19 -2371.751620* 0.0003 FIRE: 13 16:16:19 -2371.751620* 0.0002 FIRE: 14 16:16:19 -2371.751620* 0.0001 FIRE: 15 16:16:19 -2371.751620* 0.0001 FIRE: 16 16:16:19 -2371.751620* 0.0001 FIRE: 17 16:16:19 -2371.751620* 0.0001 FIRE: 18 16:16:19 -2371.751620* 0.0001 FIRE: 19 16:16:19 -2371.751620* 0.0001 FIRE: 20 16:16:19 -2371.751620* 0.0001 Optimization terminated successfully. Current function value: 2.979505 Iterations: 442 Function evaluations: 814 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.9795052122399284 Vacancy Formation Energy (unrelaxed): 3.1898972788562787 Unrelaxed Cell Volume: 10220.869728189122 Relaxed Cell Volume: 10230.441439868202 Relaxation Volume: -9.571711679080181 Relaxed Cell Vector: [21.70859856117759, 3.166729002931571e-06, 21.708598993876024, 3.828809547160793e-06, 6.48456785821889e-06, 21.7085978633354] Unrelaxed Cell Vector: [21.70180970430374, 0.0, 21.70180970430374, 0.0, 0.0, 21.70180970430374] Relaxed Cell: [[2.17085986e+01 0.00000000e+00 0.00000000e+00] [3.16672900e-06 2.17085990e+01 0.00000000e+00] [3.82880955e-06 6.48456786e-06 2.17085979e+01]] Unrelaxed Cell: [[21.7018097 0. 0. ] [ 0. 21.7018097 0. ] [ 0. 0. 21.7018097]] Supercell Size: 5 Unrelaxed Cell: [[27.12726213 0. 0. ] [ 0. 27.12726213 0. ] [ 0. 0. 27.12726213]] Unrelaxed Cell Vector: [27.127262130379677, 0.0, 27.127262130379677, 0.0, 0.0, 27.127262130379677] Unrelaxed Cell Energy: -4647.223337947803 Energy of Unrelaxed Cell With Vacancy: -4647.223337947803 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:34 -4639.386217* 0.4080 FIRE: 1 16:16:34 -4639.403578* 0.4057 FIRE: 2 16:16:34 -4639.430884* 0.3980 FIRE: 3 16:16:34 -4639.459477* 0.3797 FIRE: 4 16:16:34 -4639.485850* 0.3446 FIRE: 5 16:16:34 -4639.511154* 0.2899 FIRE: 6 16:16:34 -4639.535297* 0.2175 FIRE: 7 16:16:34 -4639.554983* 0.1338 FIRE: 8 16:16:34 -4639.568504* 0.0998 FIRE: 9 16:16:34 -4639.574966* 0.0962 FIRE: 10 16:16:35 -4639.575860* 0.0916 FIRE: 11 16:16:35 -4639.577464* 0.0828 FIRE: 12 16:16:35 -4639.579467* 0.0707 FIRE: 13 16:16:35 -4639.581531* 0.0564 FIRE: 14 16:16:35 -4639.583396* 0.0426 FIRE: 15 16:16:35 -4639.584961* 0.0477 FIRE: 16 16:16:35 -4639.586279* 0.0505 FIRE: 17 16:16:35 -4639.587570* 0.0474 FIRE: 18 16:16:35 -4639.588844* 0.0359 FIRE: 19 16:16:35 -4639.589954* 0.0381 FIRE: 20 16:16:35 -4639.590656* 0.0414 FIRE: 21 16:16:35 -4639.590923* 0.0408 FIRE: 22 16:16:35 -4639.591000* 0.0404 FIRE: 23 16:16:35 -4639.591145* 0.0397 FIRE: 24 16:16:35 -4639.591341* 0.0386 FIRE: 25 16:16:35 -4639.591567* 0.0371 FIRE: 26 16:16:35 -4639.591803* 0.0352 FIRE: 27 16:16:35 -4639.592034* 0.0329 FIRE: 28 16:16:35 -4639.592252* 0.0302 FIRE: 29 16:16:35 -4639.592475* 0.0268 FIRE: 30 16:16:35 -4639.592705* 0.0227 FIRE: 31 16:16:35 -4639.592935* 0.0178 FIRE: 32 16:16:35 -4639.593151* 0.0123 FIRE: 33 16:16:35 -4639.593332* 0.0085 FIRE: 34 16:16:35 -4639.593471* 0.0133 FIRE: 35 16:16:35 -4639.593606* 0.0153 FIRE: 36 16:16:35 -4639.593783* 0.0136 FIRE: 37 16:16:35 -4639.593999* 0.0087 FIRE: 38 16:16:35 -4639.594203* 0.0073 FIRE: 39 16:16:35 -4639.594352* 0.0063 FIRE: 40 16:16:35 -4639.594407* 0.0042 FIRE: 41 16:16:35 -4639.594416* 0.0038 FIRE: 42 16:16:36 -4639.594431* 0.0032 FIRE: 43 16:16:36 -4639.594447* 0.0033 FIRE: 44 16:16:36 -4639.594462* 0.0035 FIRE: 45 16:16:36 -4639.594474* 0.0036 FIRE: 46 16:16:36 -4639.594484* 0.0037 FIRE: 47 16:16:36 -4639.594492* 0.0036 FIRE: 48 16:16:36 -4639.594500* 0.0034 FIRE: 49 16:16:36 -4639.594505* 0.0029 FIRE: 50 16:16:36 -4639.594509* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.980161 Iterations: 259 Function evaluations: 500 Current VFE: 2.980160587417231 Energy of Supercell: -4647.223337947803 Unrelaxed Cell Volume: 19962.636187869393 Current Relaxed Cell Volume: 19972.18156924197 Current Relaxation Volume: -9.54538137257623 Current Cell: [[ 2.71315866e+01 0.00000000e+00 0.00000000e+00] [-3.39259716e-05 2.71315861e+01 0.00000000e+00] [ 3.91119453e-05 8.52706953e-05 2.71315829e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:50 -4639.595954* 0.0015 FIRE: 1 16:16:50 -4639.595957* 0.0013 FIRE: 2 16:16:50 -4639.595961* 0.0010 FIRE: 3 16:16:50 -4639.595964* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.980150 Iterations: 207 Function evaluations: 411 Current VFE: 2.980150198129195 Energy of Supercell: -4647.223337947803 Unrelaxed Cell Volume: 19962.636187869393 Current Relaxed Cell Volume: 19972.18371336091 Current Relaxation Volume: -9.547525491518172 Current Cell: [[ 2.71315859e+01 0.00000000e+00 0.00000000e+00] [-2.42807324e-05 2.71315865e+01 0.00000000e+00] [ 2.81369400e-05 6.02156934e-05 2.71315861e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:03 -4639.595964* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.980150 Iterations: 131 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:13 -4639.595964* 0.0009 FIRE: 1 16:17:13 -4639.595965* 0.0008 FIRE: 2 16:17:13 -4639.595966* 0.0008 FIRE: 3 16:17:13 -4639.595968* 0.0007 FIRE: 4 16:17:13 -4639.595969* 0.0007 FIRE: 5 16:17:13 -4639.595971* 0.0006 FIRE: 6 16:17:13 -4639.595972* 0.0005 FIRE: 7 16:17:13 -4639.595972* 0.0004 FIRE: 8 16:17:13 -4639.595973* 0.0004 FIRE: 9 16:17:13 -4639.595974* 0.0003 FIRE: 10 16:17:13 -4639.595975* 0.0003 FIRE: 11 16:17:13 -4639.595975* 0.0005 FIRE: 12 16:17:13 -4639.595976* 0.0006 FIRE: 13 16:17:13 -4639.595976* 0.0006 FIRE: 14 16:17:13 -4639.595976* 0.0005 FIRE: 15 16:17:13 -4639.595976* 0.0005 FIRE: 16 16:17:13 -4639.595976* 0.0004 FIRE: 17 16:17:13 -4639.595976* 0.0003 FIRE: 18 16:17:13 -4639.595976* 0.0002 FIRE: 19 16:17:13 -4639.595976* 0.0001 FIRE: 20 16:17:13 -4639.595976* 0.0001 Optimization terminated successfully. Current function value: 2.980138 Iterations: 208 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.9801382059604293 Vacancy Formation Energy (unrelaxed): 3.1898972788494575 Unrelaxed Cell Volume: 19962.636187869393 Relaxed Cell Volume: 19972.18371336091 Relaxation Volume: -9.547525491518172 Relaxed Cell Vector: [27.13159337844464, -2.9222411645808836e-05, 27.131593365780223, 2.878097173655275e-05, 3.603998178777479e-05, 27.131594247711007] Unrelaxed Cell Vector: [27.127262130379677, 0.0, 27.127262130379677, 0.0, 0.0, 27.127262130379677] Relaxed Cell: [[ 2.71315934e+01 0.00000000e+00 0.00000000e+00] [-2.92224116e-05 2.71315934e+01 0.00000000e+00] [ 2.87809717e-05 3.60399818e-05 2.71315942e+01]] Unrelaxed Cell: [[27.12726213 0. 0. ] [ 0. 27.12726213 0. ] [ 0. 0. 27.12726213]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.189897278853664, 3.1898972788562787, 3.1898972788494575] Formation Energy By Size: [2.9778806287146153, 2.9795052122399284, 2.9801382059604293] Relaxation Volume By Size: [-9.675957980949534, -9.571711679080181, -9.547525491518172] [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: [3.18989728 3.18989728] Fitting Results: (array([ 3.18989728e+00, -1.22134441e-10]), 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: [2.97788063 2.97950521] Fitting Results: (array([ 2.98069072, -0.07587244]), 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: [-9.67595798 -9.57171168] Fitting Results: (array([-9.49564005, -4.86858404]), 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: [3.18989728 3.18989728] Fitting Results: (array([3.18989728e+00, 8.94571743e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.97950521 2.98013821] Fitting Results: (array([ 2.98080233, -0.08301557]), 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: [-9.57171168 -9.54752549] Fitting Results: (array([-9.52214982, -3.17195902]), 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: [3.18989728 3.18989728 3.18989728] Fitting Results: (array([3.18989728e+00, 8.68838339e-11]), array([2.02646303e-23]), 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: [2.97788063 2.97950521 2.98013821] Fitting Results: (array([ 2.98073857, -0.07734096]), array([1.00025006e-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: [-9.67595798 -9.57171168 -9.54752549] Fitting Results: (array([-9.50700531, -4.51978258]), array([5.64291349e-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: [3.18989728 3.18989728 3.18989728] Fitting Results: (array([ 3.18989728e+00, 4.24864751e-09, -1.10893124e-08]), 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: [2.97788063 2.97950521 2.98013821] Fitting Results: (array([ 2.98086619, -0.10657995, 0.07790935]), 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: [-9.67595798 -9.57171168 -9.54752549] Fitting Results: (array([ -9.53731778, 2.42501779, -18.50490981]), 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: [3.18989728 3.18989728 3.18989728] Fitting Results: (array([ 3.18989728e+00, 2.34217542e-09, -1.68116172e-08]), 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: [2.97788063 2.97950521 2.98013821] Fitting Results: (array([ 2.9808459 , -0.0931858 , 0.11811211]), 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: [-9.67595798 -9.57171168 -9.54752549] Fitting Results: (array([ -9.53249754, -0.75634206, -28.0538096 ]), 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: [3.18989728 3.18989728 3.18989728] Fitting Results: (array([ 3.18989728e+00, 1.72180878e-09, -3.50147649e-08]), 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: [2.97788063 2.97950521 2.98013821] Fitting Results: (array([ 2.98083308, -0.08882733, 0.2460006 ]), 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: [-9.67595798 -9.57171168 -9.54752549] Fitting Results: (array([ -9.52945353, -1.79155764, -58.42968817]), 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: [[3.189897278858185, 3.1898972788422983], [3.1898972788513777], [3.1898972788332114], [3.1898972788360984], [3.1898972788379236]] Formation Energy Fits By Size: [[2.9806907191367764, 2.980802330519642], [2.980738569130171], [2.980866190640767], [2.980845896463175], [2.9808330805945134]] Relaxation Volume Fits By Size: [[-9.495640053391728, -9.52214981932196], [-9.507005311056309], [-9.537317778178956], [-9.532497535979028], [-9.52945353034356]] [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" 3.1898972788422983 "source-unit" "eV" "source-std-uncert-value" 1.1992168765576739e-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" [ "diamond" ] } "host-a" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "host-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "host-c" { "source-value" 5.425452426075935 "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" 4.6472233379475565 "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" 5.425452426075935 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.425452426075935 "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" 2.980802330519642 "source-unit" "eV" "source-std-uncert-value" 6.497635863751332e-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" [ "diamond" ] } "host-a" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "host-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "host-c" { "source-value" 5.425452426075935 "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" 4.6472233379475565 "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" 5.425452426075935 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.425452426075935 "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" -9.52214981932196 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022469057255320366 } "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" 5.425452426075935 "source-unit" "angstrom" } "host-b" { "source-value" 5.425452426075935 "source-unit" "angstrom" } "host-c" { "source-value" 5.425452426075935 "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" ] } } ]