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_Tersoff_1988T3_Si__MO_186459956893_004 [5.431978940963745] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29593682 0. 0. ] [ 0. 16.29593682 0. ] [ 0. 0. 16.29593682]] Unrelaxed Cell Vector: [16.295936822891235, 0.0, 16.295936822891235, 0.0, 0.0, 16.295936822891235] Unrelaxed Cell Energy: -1000.0207087016437 Energy of Unrelaxed Cell With Vacancy: -1000.0207087016437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:37 -991.287423* 0.8729 FIRE: 1 11:12:37 -991.326050* 0.8148 FIRE: 2 11:12:37 -991.388804* 0.7057 FIRE: 3 11:12:37 -991.456008* 0.5600 FIRE: 4 11:12:37 -991.514367* 0.3988 FIRE: 5 11:12:37 -991.561315* 0.2468 FIRE: 6 11:12:37 -991.598671* 0.2253 FIRE: 7 11:12:37 -991.625430* 0.1625 FIRE: 8 11:12:37 -991.640806* 0.1838 FIRE: 9 11:12:37 -991.646096* 0.1984 FIRE: 10 11:12:37 -991.648269* 0.1869 FIRE: 11 11:12:37 -991.652169* 0.1650 FIRE: 12 11:12:37 -991.657046* 0.1347 FIRE: 13 11:12:37 -991.662075* 0.0993 FIRE: 14 11:12:37 -991.666619* 0.0625 FIRE: 15 11:12:37 -991.670393* 0.0731 FIRE: 16 11:12:37 -991.673462* 0.0780 FIRE: 17 11:12:37 -991.676269* 0.0727 FIRE: 18 11:12:37 -991.678733* 0.0548 FIRE: 19 11:12:37 -991.680399* 0.0339 FIRE: 20 11:12:37 -991.680601* 0.0466 FIRE: 21 11:12:37 -991.680679* 0.0462 FIRE: 22 11:12:37 -991.680829* 0.0454 FIRE: 23 11:12:37 -991.681039* 0.0442 FIRE: 24 11:12:37 -991.681294* 0.0426 FIRE: 25 11:12:37 -991.681576* 0.0406 FIRE: 26 11:12:37 -991.681868* 0.0383 FIRE: 27 11:12:37 -991.682155* 0.0357 FIRE: 28 11:12:37 -991.682450* 0.0323 FIRE: 29 11:12:37 -991.682738* 0.0283 FIRE: 30 11:12:37 -991.683002* 0.0234 FIRE: 31 11:12:37 -991.683222* 0.0178 FIRE: 32 11:12:37 -991.683384* 0.0116 FIRE: 33 11:12:37 -991.683481* 0.0126 FIRE: 34 11:12:37 -991.683530* 0.0168 FIRE: 35 11:12:37 -991.683540* 0.0165 FIRE: 36 11:12:37 -991.683560* 0.0158 FIRE: 37 11:12:37 -991.683587* 0.0147 FIRE: 38 11:12:37 -991.683621* 0.0134 FIRE: 39 11:12:37 -991.683659* 0.0119 FIRE: 40 11:12:37 -991.683700* 0.0102 FIRE: 41 11:12:37 -991.683740* 0.0084 FIRE: 42 11:12:37 -991.683782* 0.0077 FIRE: 43 11:12:37 -991.683824* 0.0067 FIRE: 44 11:12:37 -991.683863* 0.0053 FIRE: 45 11:12:37 -991.683896* 0.0057 FIRE: 46 11:12:37 -991.683921* 0.0068 FIRE: 47 11:12:37 -991.683937* 0.0077 FIRE: 48 11:12:37 -991.683949* 0.0082 FIRE: 49 11:12:37 -991.683961* 0.0080 FIRE: 50 11:12:37 -991.683978* 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: 3.701704 Iterations: 378 Function evaluations: 679 Current VFE: 3.7017036540356685 Energy of Supercell: -1000.0207087016437 Unrelaxed Cell Volume: 4327.509170664897 Current Relaxed Cell Volume: 4336.220176562834 Current Relaxation Volume: -8.711005897936957 Current Cell: [[ 1.63068640e+01 0.00000000e+00 0.00000000e+00] [ 3.80235165e-07 1.63068632e+01 0.00000000e+00] [-4.80698326e-05 2.11413704e-05 1.63068640e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:39 -991.689280* 0.0189 FIRE: 1 11:12:39 -991.689298* 0.0178 FIRE: 2 11:12:39 -991.689331* 0.0159 FIRE: 3 11:12:39 -991.689369* 0.0133 FIRE: 4 11:12:39 -991.689405* 0.0102 FIRE: 5 11:12:39 -991.689435* 0.0070 FIRE: 6 11:12:39 -991.689456* 0.0041 FIRE: 7 11:12:39 -991.689470* 0.0034 FIRE: 8 11:12:39 -991.689480* 0.0038 FIRE: 9 11:12:39 -991.689487* 0.0037 FIRE: 10 11:12:39 -991.689493* 0.0030 FIRE: 11 11:12:39 -991.689496* 0.0038 FIRE: 12 11:12:39 -991.689497* 0.0037 FIRE: 13 11:12:39 -991.689499* 0.0036 FIRE: 14 11:12:39 -991.689501* 0.0034 FIRE: 15 11:12:39 -991.689504* 0.0032 FIRE: 16 11:12:39 -991.689506* 0.0029 FIRE: 17 11:12:39 -991.689509* 0.0025 FIRE: 18 11:12:39 -991.689510* 0.0021 FIRE: 19 11:12:39 -991.689511* 0.0015 FIRE: 20 11:12:39 -991.689512* 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701467 Iterations: 174 Function evaluations: 376 Current VFE: 3.7014672559895416 Energy of Supercell: -1000.0207087016437 Unrelaxed Cell Volume: 4327.509170664897 Current Relaxed Cell Volume: 4336.460487455138 Current Relaxation Volume: -8.951316790240526 Current Cell: [[ 1.63071649e+01 0.00000000e+00 0.00000000e+00] [ 3.89457430e-07 1.63071649e+01 0.00000000e+00] [-4.79098984e-05 2.12783212e-05 1.63071651e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:43 -991.689516* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701467 Iterations: 189 Function evaluations: 383 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:47 -991.689516* 0.0004 FIRE: 1 11:12:47 -991.689516* 0.0004 FIRE: 2 11:12:47 -991.689516* 0.0004 FIRE: 3 11:12:47 -991.689516* 0.0003 FIRE: 4 11:12:47 -991.689517* 0.0002 FIRE: 5 11:12:47 -991.689517* 0.0003 FIRE: 6 11:12:47 -991.689517* 0.0003 FIRE: 7 11:12:47 -991.689517* 0.0002 FIRE: 8 11:12:47 -991.689517* 0.0002 FIRE: 9 11:12:47 -991.689517* 0.0002 FIRE: 10 11:12:47 -991.689517* 0.0002 FIRE: 11 11:12:47 -991.689517* 0.0002 FIRE: 12 11:12:47 -991.689517* 0.0002 FIRE: 13 11:12:47 -991.689517* 0.0002 FIRE: 14 11:12:47 -991.689517* 0.0002 FIRE: 15 11:12:47 -991.689517* 0.0002 FIRE: 16 11:12:47 -991.689517* 0.0002 FIRE: 17 11:12:47 -991.689517* 0.0002 FIRE: 18 11:12:47 -991.689517* 0.0002 FIRE: 19 11:12:47 -991.689517* 0.0001 FIRE: 20 11:12:47 -991.689517* 0.0001 Optimization terminated successfully. Current function value: 3.701466 Iterations: 293 Function evaluations: 599 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.7014663507525256 Vacancy Formation Energy (unrelaxed): 4.1035597335680905 Unrelaxed Cell Volume: 4327.509170664897 Relaxed Cell Volume: 4336.460487455138 Relaxation Volume: -8.951316790240526 Relaxed Cell Vector: [16.307156686071227, 6.59027121828867e-07, 16.307156876318196, -1.1185888501615964e-05, 5.069798625958121e-06, 16.30715646821603] Unrelaxed Cell Vector: [16.295936822891235, 0.0, 16.295936822891235, 0.0, 0.0, 16.295936822891235] Relaxed Cell: [[ 1.63071567e+01 0.00000000e+00 0.00000000e+00] [ 6.59027122e-07 1.63071569e+01 0.00000000e+00] [-1.11858885e-05 5.06979863e-06 1.63071565e+01]] Unrelaxed Cell: [[16.29593682 0. 0. ] [ 0. 16.29593682 0. ] [ 0. 0. 16.29593682]] Supercell Size: 4 Unrelaxed Cell: [[21.72791576 0. 0. ] [ 0. 21.72791576 0. ] [ 0. 0. 21.72791576]] Unrelaxed Cell Vector: [21.72791576385498, 0.0, 21.72791576385498, 0.0, 0.0, 21.72791576385498] Unrelaxed Cell Energy: -2370.4194576631426 Energy of Unrelaxed Cell With Vacancy: -2370.4194576631426 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:54 -2361.686172* 0.8729 FIRE: 1 11:12:54 -2361.724799* 0.8148 FIRE: 2 11:12:54 -2361.787553* 0.7057 FIRE: 3 11:12:54 -2361.854757* 0.5600 FIRE: 4 11:12:54 -2361.913116* 0.3988 FIRE: 5 11:12:54 -2361.960064* 0.2468 FIRE: 6 11:12:54 -2361.997420* 0.2253 FIRE: 7 11:12:54 -2362.024181* 0.1625 FIRE: 8 11:12:54 -2362.039561* 0.1838 FIRE: 9 11:12:54 -2362.044857* 0.1983 FIRE: 10 11:12:54 -2362.047028* 0.1868 FIRE: 11 11:12:54 -2362.050922* 0.1649 FIRE: 12 11:12:54 -2362.055787* 0.1347 FIRE: 13 11:12:54 -2362.060800* 0.0991 FIRE: 14 11:12:54 -2362.065317* 0.0623 FIRE: 15 11:12:54 -2362.069057* 0.0730 FIRE: 16 11:12:54 -2362.072086* 0.0779 FIRE: 17 11:12:54 -2362.074854* 0.0725 FIRE: 18 11:12:54 -2362.077302* 0.0547 FIRE: 19 11:12:54 -2362.079023* 0.0337 FIRE: 20 11:12:54 -2362.079427* 0.0462 FIRE: 21 11:12:54 -2362.079517* 0.0458 FIRE: 22 11:12:54 -2362.079691* 0.0450 FIRE: 23 11:12:54 -2362.079937* 0.0439 FIRE: 24 11:12:54 -2362.080237* 0.0423 FIRE: 25 11:12:54 -2362.080572* 0.0404 FIRE: 26 11:12:54 -2362.080923* 0.0381 FIRE: 27 11:12:54 -2362.081273* 0.0354 FIRE: 28 11:12:54 -2362.081642* 0.0322 FIRE: 29 11:12:54 -2362.082012* 0.0282 FIRE: 30 11:12:54 -2362.082363* 0.0234 FIRE: 31 11:12:54 -2362.082676* 0.0179 FIRE: 32 11:12:54 -2362.082937* 0.0118 FIRE: 33 11:12:54 -2362.083144* 0.0137 FIRE: 34 11:12:54 -2362.083325* 0.0184 FIRE: 35 11:12:54 -2362.083527* 0.0198 FIRE: 36 11:12:54 -2362.083789* 0.0171 FIRE: 37 11:12:54 -2362.084091* 0.0104 FIRE: 38 11:12:54 -2362.084348* 0.0070 FIRE: 39 11:12:54 -2362.084452* 0.0049 FIRE: 40 11:12:54 -2362.084460* 0.0044 FIRE: 41 11:12:54 -2362.084474* 0.0036 FIRE: 42 11:12:54 -2362.084491* 0.0025 FIRE: 43 11:12:54 -2362.084507* 0.0020 FIRE: 44 11:12:54 -2362.084521* 0.0020 FIRE: 45 11:12:54 -2362.084531* 0.0019 FIRE: 46 11:12:54 -2362.084538* 0.0020 FIRE: 47 11:12:54 -2362.084543* 0.0020 FIRE: 48 11:12:54 -2362.084544* 0.0016 FIRE: 49 11:12:54 -2362.084544* 0.0016 FIRE: 50 11:12:54 -2362.084545* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702878 Iterations: 371 Function evaluations: 668 Current VFE: 3.7028778864373635 Energy of Supercell: -2370.4194576631426 Unrelaxed Cell Volume: 10257.799515650131 Current Relaxed Cell Volume: 10266.628043594641 Current Relaxation Volume: -8.828527944509915 Current Cell: [[2.17341483e+01 0.00000000e+00 0.00000000e+00] [2.69908516e-05 2.17341456e+01 0.00000000e+00] [2.37107126e-05 2.53033787e-05 2.17341485e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:12 -2362.086854* 0.0035 FIRE: 1 11:13:12 -2362.086856* 0.0033 FIRE: 2 11:13:12 -2362.086860* 0.0030 FIRE: 3 11:13:12 -2362.086863* 0.0026 FIRE: 4 11:13:12 -2362.086866* 0.0021 FIRE: 5 11:13:12 -2362.086868* 0.0015 FIRE: 6 11:13:12 -2362.086869* 0.0011 FIRE: 7 11:13:12 -2362.086869* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702863 Iterations: 160 Function evaluations: 350 Current VFE: 3.702863005024028 Energy of Supercell: -2370.4194576631426 Unrelaxed Cell Volume: 10257.799515650131 Current Relaxed Cell Volume: 10266.661018409846 Current Relaxation Volume: -8.861502759715222 Current Cell: [[2.17341703e+01 0.00000000e+00 0.00000000e+00] [2.65217163e-05 2.17341712e+01 0.00000000e+00] [2.44775929e-05 2.53738723e-05 2.17341707e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:21 -2362.086869* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702863 Iterations: 215 Function evaluations: 430 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:34 -2362.086869* 0.0008 FIRE: 1 11:13:34 -2362.086870* 0.0007 FIRE: 2 11:13:34 -2362.086870* 0.0006 FIRE: 3 11:13:34 -2362.086871* 0.0006 FIRE: 4 11:13:34 -2362.086871* 0.0006 FIRE: 5 11:13:34 -2362.086871* 0.0005 FIRE: 6 11:13:34 -2362.086871* 0.0005 FIRE: 7 11:13:34 -2362.086871* 0.0005 FIRE: 8 11:13:34 -2362.086871* 0.0005 FIRE: 9 11:13:34 -2362.086871* 0.0005 FIRE: 10 11:13:34 -2362.086872* 0.0005 FIRE: 11 11:13:34 -2362.086872* 0.0004 FIRE: 12 11:13:34 -2362.086872* 0.0004 FIRE: 13 11:13:34 -2362.086872* 0.0004 FIRE: 14 11:13:34 -2362.086872* 0.0003 FIRE: 15 11:13:34 -2362.086872* 0.0003 FIRE: 16 11:13:34 -2362.086872* 0.0003 FIRE: 17 11:13:34 -2362.086872* 0.0002 FIRE: 18 11:13:34 -2362.086872* 0.0002 FIRE: 19 11:13:34 -2362.086872* 0.0002 FIRE: 20 11:13:34 -2362.086872* 0.0001 Optimization terminated successfully. Current function value: 3.702860 Iterations: 348 Function evaluations: 669 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.702859971871021 Vacancy Formation Energy (unrelaxed): 4.103559733567181 Unrelaxed Cell Volume: 10257.799515650131 Relaxed Cell Volume: 10266.661018409846 Relaxation Volume: -8.861502759715222 Relaxed Cell Vector: [21.73417880177105, 3.772486409888785e-06, 21.73417883890505, 2.5635006322700378e-06, 3.6434282179068783e-06, 21.734177666886737] Unrelaxed Cell Vector: [21.72791576385498, 0.0, 21.72791576385498, 0.0, 0.0, 21.72791576385498] Relaxed Cell: [[2.17341788e+01 0.00000000e+00 0.00000000e+00] [3.77248641e-06 2.17341788e+01 0.00000000e+00] [2.56350063e-06 3.64342822e-06 2.17341777e+01]] Unrelaxed Cell: [[21.72791576 0. 0. ] [ 0. 21.72791576 0. ] [ 0. 0. 21.72791576]] Supercell Size: 5 Unrelaxed Cell: [[27.1598947 0. 0. ] [ 0. 27.1598947 0. ] [ 0. 0. 27.1598947]] Unrelaxed Cell Vector: [27.159894704818726, 0.0, 27.159894704818726, 0.0, 0.0, 27.159894704818726] Unrelaxed Cell Energy: -4629.725503248541 Energy of Unrelaxed Cell With Vacancy: -4629.725503248541 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:13:52 -4620.992218* 0.8729 FIRE: 1 11:13:52 -4621.030845* 0.8148 FIRE: 2 11:13:52 -4621.093599* 0.7057 FIRE: 3 11:13:52 -4621.160802* 0.5600 FIRE: 4 11:13:52 -4621.219161* 0.3988 FIRE: 5 11:13:52 -4621.266110* 0.2468 FIRE: 6 11:13:52 -4621.303466* 0.2253 FIRE: 7 11:13:52 -4621.330226* 0.1625 FIRE: 8 11:13:52 -4621.345607* 0.1838 FIRE: 9 11:13:52 -4621.350903* 0.1983 FIRE: 10 11:13:52 -4621.353074* 0.1868 FIRE: 11 11:13:52 -4621.356968* 0.1649 FIRE: 12 11:13:52 -4621.361833* 0.1347 FIRE: 13 11:13:52 -4621.366846* 0.0991 FIRE: 14 11:13:52 -4621.371364* 0.0623 FIRE: 15 11:13:52 -4621.375104* 0.0730 FIRE: 16 11:13:52 -4621.378134* 0.0779 FIRE: 17 11:13:52 -4621.380904* 0.0725 FIRE: 18 11:13:52 -4621.383353* 0.0547 FIRE: 19 11:13:52 -4621.385073* 0.0336 FIRE: 20 11:13:52 -4621.385473* 0.0462 FIRE: 21 11:13:52 -4621.385563* 0.0458 FIRE: 22 11:13:52 -4621.385736* 0.0450 FIRE: 23 11:13:52 -4621.385980* 0.0439 FIRE: 24 11:13:52 -4621.386278* 0.0423 FIRE: 25 11:13:52 -4621.386612* 0.0404 FIRE: 26 11:13:52 -4621.386961* 0.0381 FIRE: 27 11:13:52 -4621.387309* 0.0354 FIRE: 28 11:13:52 -4621.387676* 0.0322 FIRE: 29 11:13:52 -4621.388045* 0.0282 FIRE: 30 11:13:52 -4621.388398* 0.0234 FIRE: 31 11:13:52 -4621.388719* 0.0179 FIRE: 32 11:13:52 -4621.388995* 0.0118 FIRE: 33 11:13:53 -4621.389231* 0.0136 FIRE: 34 11:13:53 -4621.389453* 0.0183 FIRE: 35 11:13:53 -4621.389710* 0.0199 FIRE: 36 11:13:53 -4621.390035* 0.0172 FIRE: 37 11:13:53 -4621.390405* 0.0105 FIRE: 38 11:13:53 -4621.390732* 0.0069 FIRE: 39 11:13:53 -4621.390916* 0.0053 FIRE: 40 11:13:53 -4621.390912* 0.0090 FIRE: 41 11:13:53 -4621.390928* 0.0084 FIRE: 42 11:13:53 -4621.390956* 0.0073 FIRE: 43 11:13:53 -4621.390992* 0.0057 FIRE: 44 11:13:53 -4621.391029* 0.0040 FIRE: 45 11:13:53 -4621.391060* 0.0031 FIRE: 46 11:13:53 -4621.391083* 0.0030 FIRE: 47 11:13:53 -4621.391098* 0.0039 FIRE: 48 11:13:53 -4621.391108* 0.0046 FIRE: 49 11:13:53 -4621.391115* 0.0047 FIRE: 50 11:13:53 -4621.391124* 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703464 Iterations: 507 Function evaluations: 874 Current VFE: 3.703463994138474 Energy of Supercell: -4629.725503248541 Unrelaxed Cell Volume: 20034.764679004176 Current Relaxed Cell Volume: 20043.61379205031 Current Relaxation Volume: -8.849113046133425 Current Cell: [[2.71638928e+01 0.00000000e+00 0.00000000e+00] [7.04520566e-07 2.71638932e+01 0.00000000e+00] [2.84794762e-07 7.00756700e-07 2.71638926e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:14:18 -4621.392314* 0.0026 FIRE: 1 11:14:18 -4621.392319* 0.0023 FIRE: 2 11:14:18 -4621.392328* 0.0017 FIRE: 3 11:14:18 -4621.392337* 0.0012 FIRE: 4 11:14:18 -4621.392344* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703434 Iterations: 140 Function evaluations: 325 Current VFE: 3.7034337228406002 Energy of Supercell: -4629.725503248541 Unrelaxed Cell Volume: 20034.764679004176 Current Relaxed Cell Volume: 20043.609330004547 Current Relaxation Volume: -8.844651000370504 Current Cell: [[2.71638906e+01 0.00000000e+00 0.00000000e+00] [7.20483273e-07 2.71638910e+01 0.00000000e+00] [2.91714779e-07 6.93529477e-07 2.71638908e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:14:22 -4621.392344* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703434 Iterations: 127 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:14:27 -4621.392344* 0.0006 FIRE: 1 11:14:27 -4621.392345* 0.0006 FIRE: 2 11:14:27 -4621.392346* 0.0005 FIRE: 3 11:14:27 -4621.392348* 0.0005 FIRE: 4 11:14:27 -4621.392349* 0.0004 FIRE: 5 11:14:27 -4621.392351* 0.0004 FIRE: 6 11:14:27 -4621.392353* 0.0003 FIRE: 7 11:14:27 -4621.392355* 0.0003 FIRE: 8 11:14:27 -4621.392357* 0.0003 FIRE: 9 11:14:27 -4621.392358* 0.0003 FIRE: 10 11:14:27 -4621.392360* 0.0002 FIRE: 11 11:14:27 -4621.392361* 0.0002 FIRE: 12 11:14:27 -4621.392362* 0.0003 FIRE: 13 11:14:27 -4621.392362* 0.0003 FIRE: 14 11:14:27 -4621.392362* 0.0003 FIRE: 15 11:14:27 -4621.392362* 0.0002 FIRE: 16 11:14:27 -4621.392362* 0.0002 FIRE: 17 11:14:27 -4621.392362* 0.0002 FIRE: 18 11:14:27 -4621.392363* 0.0002 FIRE: 19 11:14:27 -4621.392363* 0.0001 FIRE: 20 11:14:27 -4621.392363* 0.0001 Optimization terminated successfully. Current function value: 3.703415 Iterations: 149 Function evaluations: 392 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.703415046255941 Vacancy Formation Energy (unrelaxed): 4.103559733573093 Unrelaxed Cell Volume: 20034.764679004176 Relaxed Cell Volume: 20043.609330004547 Relaxation Volume: -8.844651000370504 Relaxed Cell Vector: [27.163890263645797, 7.2886341408701e-07, 27.16389039294522, 2.9384709556242257e-07, 7.036565984321971e-07, 27.163890684410504] Unrelaxed Cell Vector: [27.159894704818726, 0.0, 27.159894704818726, 0.0, 0.0, 27.159894704818726] Relaxed Cell: [[2.71638903e+01 0.00000000e+00 0.00000000e+00] [7.28863414e-07 2.71638904e+01 0.00000000e+00] [2.93847096e-07 7.03656598e-07 2.71638907e+01]] Unrelaxed Cell: [[27.1598947 0. 0. ] [ 0. 27.1598947 0. ] [ 0. 0. 27.1598947]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.1035597335680905, 4.103559733567181, 4.103559733573093] Formation Energy By Size: [3.7014663507525256, 3.702859971871021, 3.703415046255941] Relaxation Volume By Size: [-8.951316790240526, -8.861502759715222, -8.844651000370504] [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: [4.10355973 4.10355973] Fitting Results: (array([4.10355973e+00, 4.24712387e-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: [3.70146635 3.70285997] Fitting Results: (array([ 3.70387694, -0.06508587]), 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: [-8.95131679 -8.86150276] Fitting Results: (array([-8.79596279, -4.19455797]), 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: [4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, -7.75388883e-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: [3.70285997 3.70341505] Fitting Results: (array([ 3.70399742, -0.07279664]), 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: [-8.86150276 -8.844651 ] Fitting Results: (array([-8.82697047, -2.2100668 ]), 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: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, -1.25693199e-10]), array([1.31083407e-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: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.70392859, -0.06667109]), array([1.16553928e-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: [-8.95131679 -8.86150276 -8.844651 ] Fitting Results: (array([-8.80925639, -3.78657541]), array([7.72022572e-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: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, -3.47289524e-09, 8.91885569e-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: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.70406635, -0.0982336 , 0.08410053]), 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: [-8.95131679 -8.86150276 -8.844651 ] Fitting Results: (array([ -8.84471197, 4.33654835, -21.64463546]), 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: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, -1.93956767e-09, 1.35211618e-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: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.70404445, -0.08377506, 0.12749807]), 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: [-8.95131679 -8.86150276 -8.844651 ] Fitting Results: (array([ -8.83907388, 0.61540758, -32.81369585]), 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: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, -1.44062231e-09, 2.81614967e-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: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.70403061, -0.07907025, 0.2655494 ]), 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: [-8.95131679 -8.86150276 -8.844651 ] Fitting Results: (array([ -8.8355134 , -0.59545289, -68.3434458 ]), 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: [[4.103559733566515, 4.103559733579294], [4.103559733571998], [4.103559733586606], [4.103559733584281], [4.103559733582816]] Formation Energy Fits By Size: [[3.703876938633164, 3.7039974193811007], [3.7039285910976796], [3.7040663542420353], [3.704044447357341], [3.7040306130565543]] Relaxation Volume Fits By Size: [[-8.79596279149405, -8.826970465976043], [-8.809256390954515], [-8.844711970447701], [-8.839073878378041], [-8.835513396700675]] [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" 4.103559733579294 "source-unit" "eV" "source-std-uncert-value" 1.8676584659262127e-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" 5.431978940963745 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940963745 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940963745 "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" 4.629725503248429 "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" 5.431978940963745 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431978940963745 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431978940963745 "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" 3.7039974193811007 "source-unit" "eV" "source-std-uncert-value" 7.14200942775224e-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" 5.431978940963745 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940963745 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940963745 "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" 4.629725503248429 "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" 5.431978940963745 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431978940963745 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431978940963745 "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" -8.826970465976043 "source-unit" "angstrom^3" "source-std-uncert-value" 0.017762043455804226 } "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" 5.431978940963745 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940963745 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940963745 "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" ] } } ]