Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Si diamond MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 [5.427092507481575] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28127752 0. 0. ] [ 0. 16.28127752 0. ] [ 0. 0. 16.28127752]] Unrelaxed Cell Vector: [16.281277522444725, 0.0, 16.281277522444725, 0.0, 0.0, 16.281277522444725] Unrelaxed Cell Energy: -1000.0800000444325 Energy of Unrelaxed Cell With Vacancy: -1000.0800000444325 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:37 -991.838475* 0.6439 FIRE: 1 16:11:37 -991.866915* 0.5900 FIRE: 2 16:11:37 -991.909044* 0.4908 FIRE: 3 16:11:37 -991.946741* 0.3618 FIRE: 4 16:11:37 -991.971628* 0.2253 FIRE: 5 16:11:37 -991.987556* 0.2174 FIRE: 6 16:11:37 -992.000513* 0.2138 FIRE: 7 16:11:37 -992.011519* 0.1539 FIRE: 8 16:11:37 -992.020424* 0.1775 FIRE: 9 16:11:37 -992.029975* 0.2005 FIRE: 10 16:11:37 -992.045991* 0.1418 FIRE: 11 16:11:37 -992.065879* 0.1242 FIRE: 12 16:11:37 -992.084025* 0.1104 FIRE: 13 16:11:37 -992.100077* 0.0937 FIRE: 14 16:11:37 -992.092759* 0.2537 FIRE: 15 16:11:37 -992.097127* 0.2194 FIRE: 16 16:11:37 -992.103484* 0.1591 FIRE: 17 16:11:37 -992.108821* 0.0865 FIRE: 18 16:11:37 -992.111652* 0.0457 FIRE: 19 16:11:37 -992.112763* 0.0489 FIRE: 20 16:11:37 -992.112990* 0.0468 FIRE: 21 16:11:37 -992.113407* 0.0428 FIRE: 22 16:11:37 -992.113944* 0.0379 FIRE: 23 16:11:37 -992.114518* 0.0319 FIRE: 24 16:11:37 -992.115043* 0.0253 FIRE: 25 16:11:37 -992.115455* 0.0185 FIRE: 26 16:11:37 -992.115724* 0.0144 FIRE: 27 16:11:37 -992.115877* 0.0177 FIRE: 28 16:11:37 -992.115948* 0.0254 FIRE: 29 16:11:37 -992.115962* 0.0252 FIRE: 30 16:11:37 -992.115988* 0.0247 FIRE: 31 16:11:37 -992.116026* 0.0239 FIRE: 32 16:11:37 -992.116072* 0.0230 FIRE: 33 16:11:37 -992.116125* 0.0218 FIRE: 34 16:11:37 -992.116180* 0.0204 FIRE: 35 16:11:37 -992.116236* 0.0188 FIRE: 36 16:11:37 -992.116295* 0.0169 FIRE: 37 16:11:37 -992.116353* 0.0146 FIRE: 38 16:11:37 -992.116406* 0.0119 FIRE: 39 16:11:37 -992.116451* 0.0089 FIRE: 40 16:11:37 -992.116488* 0.0078 FIRE: 41 16:11:37 -992.116522* 0.0083 FIRE: 42 16:11:37 -992.116558* 0.0080 FIRE: 43 16:11:37 -992.116601* 0.0080 FIRE: 44 16:11:37 -992.116648* 0.0071 FIRE: 45 16:11:37 -992.116685* 0.0052 FIRE: 46 16:11:37 -992.116698* 0.0034 FIRE: 47 16:11:37 -992.116699* 0.0032 FIRE: 48 16:11:37 -992.116700* 0.0030 FIRE: 49 16:11:37 -992.116703* 0.0028 FIRE: 50 16:11:37 -992.116706* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.324593 Iterations: 293 Function evaluations: 561 Current VFE: 3.3245930182989696 Energy of Supercell: -1000.0800000444325 Unrelaxed Cell Volume: 4315.841009226214 Current Relaxed Cell Volume: 4326.902643655642 Current Relaxation Volume: -11.061634429428523 Current Cell: [[1.62951755e+01 0.00000000e+00 0.00000000e+00] [5.57375142e-05 1.62951754e+01 0.00000000e+00] [4.04566778e-05 5.59844150e-05 1.62951755e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:38 -992.125407* 0.0202 FIRE: 1 16:11:38 -992.125427* 0.0182 FIRE: 2 16:11:38 -992.125457* 0.0144 FIRE: 3 16:11:38 -992.125485* 0.0093 FIRE: 4 16:11:38 -992.125503* 0.0044 FIRE: 5 16:11:38 -992.125510* 0.0054 FIRE: 6 16:11:38 -992.125514* 0.0049 FIRE: 7 16:11:38 -992.125515* 0.0047 FIRE: 8 16:11:38 -992.125517* 0.0042 FIRE: 9 16:11:38 -992.125520* 0.0036 FIRE: 10 16:11:38 -992.125523* 0.0029 FIRE: 11 16:11:38 -992.125525* 0.0021 FIRE: 12 16:11:38 -992.125527* 0.0012 FIRE: 13 16:11:38 -992.125529* 0.0011 FIRE: 14 16:11:38 -992.125529* 0.0011 FIRE: 15 16:11:38 -992.125529* 0.0011 FIRE: 16 16:11:38 -992.125529* 0.0011 FIRE: 17 16:11:38 -992.125529* 0.0011 FIRE: 18 16:11:38 -992.125529* 0.0010 FIRE: 19 16:11:38 -992.125529* 0.0010 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.324470 Iterations: 489 Function evaluations: 838 Current VFE: 3.324469801510986 Energy of Supercell: -1000.0800000444325 Unrelaxed Cell Volume: 4315.841009226214 Current Relaxed Cell Volume: 4327.016919292052 Current Relaxation Volume: -11.175910065838252 Current Cell: [[1.62953183e+01 0.00000000e+00 0.00000000e+00] [2.77244860e-05 1.62953189e+01 0.00000000e+00] [4.41688800e-05 1.67924727e-05 1.62953195e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:41 -992.125530* 0.0011 FIRE: 1 16:11:41 -992.125530* 0.0010 FIRE: 2 16:11:41 -992.125531* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.324469 Iterations: 324 Function evaluations: 582 Current VFE: 3.32446919921631 Energy of Supercell: -1000.0800000444325 Unrelaxed Cell Volume: 4315.841009226214 Current Relaxed Cell Volume: 4327.018975744147 Current Relaxation Volume: -11.177966517932873 Current Cell: [[1.62953214e+01 0.00000000e+00 0.00000000e+00] [1.37717671e-05 1.62953215e+01 0.00000000e+00] [1.69728881e-05 1.04565967e-05 1.62953217e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:43 -992.125531* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.324469 Iterations: 122 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:43 -992.125531* 0.0008 FIRE: 1 16:11:43 -992.125531* 0.0007 FIRE: 2 16:11:43 -992.125531* 0.0006 FIRE: 3 16:11:43 -992.125531* 0.0005 FIRE: 4 16:11:43 -992.125532* 0.0004 FIRE: 5 16:11:43 -992.125532* 0.0004 FIRE: 6 16:11:43 -992.125532* 0.0003 FIRE: 7 16:11:43 -992.125532* 0.0002 FIRE: 8 16:11:43 -992.125532* 0.0001 FIRE: 9 16:11:43 -992.125532* 0.0002 FIRE: 10 16:11:43 -992.125532* 0.0002 FIRE: 11 16:11:43 -992.125532* 0.0002 FIRE: 12 16:11:43 -992.125532* 0.0001 FIRE: 13 16:11:43 -992.125532* 0.0001 FIRE: 14 16:11:43 -992.125532* 0.0001 FIRE: 15 16:11:43 -992.125532* 0.0001 FIRE: 16 16:11:43 -992.125532* 0.0001 FIRE: 17 16:11:43 -992.125532* 0.0001 FIRE: 18 16:11:43 -992.125532* 0.0001 FIRE: 19 16:11:43 -992.125532* 0.0001 FIRE: 20 16:11:43 -992.125532* 0.0001 Optimization terminated successfully. Current function value: 3.324468 Iterations: 393 Function evaluations: 738 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.324467580999226 Vacancy Formation Energy (unrelaxed): 3.6115250729811805 Unrelaxed Cell Volume: 4315.841009226214 Relaxed Cell Volume: 4327.018975744147 Relaxation Volume: -11.177966517932873 Relaxed Cell Vector: [16.29533251122696, 6.82159688358465e-06, 16.295332491450782, 9.750290650302708e-06, 1.307851379633092e-05, 16.29533222205282] Unrelaxed Cell Vector: [16.281277522444725, 0.0, 16.281277522444725, 0.0, 0.0, 16.281277522444725] Relaxed Cell: [[1.62953325e+01 0.00000000e+00 0.00000000e+00] [6.82159688e-06 1.62953325e+01 0.00000000e+00] [9.75029065e-06 1.30785138e-05 1.62953322e+01]] Unrelaxed Cell: [[16.28127752 0. 0. ] [ 0. 16.28127752 0. ] [ 0. 0. 16.28127752]] Supercell Size: 4 Unrelaxed Cell: [[21.70837003 0. 0. ] [ 0. 21.70837003 0. ] [ 0. 0. 21.70837003]] Unrelaxed Cell Vector: [21.7083700299263, 0.0, 21.7083700299263, 0.0, 0.0, 21.7083700299263] Unrelaxed Cell Energy: -2370.560000105322 Energy of Unrelaxed Cell With Vacancy: -2370.560000105322 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:46 -2362.318475* 0.6439 FIRE: 1 16:11:46 -2362.346915* 0.5900 FIRE: 2 16:11:46 -2362.389044* 0.4908 FIRE: 3 16:11:46 -2362.426741* 0.3618 FIRE: 4 16:11:46 -2362.451628* 0.2253 FIRE: 5 16:11:46 -2362.467556* 0.2174 FIRE: 6 16:11:46 -2362.480515* 0.2138 FIRE: 7 16:11:46 -2362.491524* 0.1539 FIRE: 8 16:11:46 -2362.500443* 0.1774 FIRE: 9 16:11:46 -2362.510018* 0.2004 FIRE: 10 16:11:46 -2362.526036* 0.1416 FIRE: 11 16:11:46 -2362.545786* 0.1241 FIRE: 12 16:11:46 -2362.563571* 0.1101 FIRE: 13 16:11:46 -2362.579528* 0.0919 FIRE: 14 16:11:46 -2362.573553* 0.2548 FIRE: 15 16:11:46 -2362.578034* 0.2205 FIRE: 16 16:11:46 -2362.584591* 0.1601 FIRE: 17 16:11:46 -2362.590175* 0.0874 FIRE: 18 16:11:46 -2362.593253* 0.0422 FIRE: 19 16:11:46 -2362.594564* 0.0475 FIRE: 20 16:11:46 -2362.595433* 0.0627 FIRE: 21 16:11:46 -2362.596181* 0.0718 FIRE: 22 16:11:46 -2362.596335* 0.0699 FIRE: 23 16:11:46 -2362.596623* 0.0661 FIRE: 24 16:11:46 -2362.597009* 0.0606 FIRE: 25 16:11:46 -2362.597444* 0.0534 FIRE: 26 16:11:46 -2362.597875* 0.0449 FIRE: 27 16:11:46 -2362.598255* 0.0352 FIRE: 28 16:11:46 -2362.598549* 0.0247 FIRE: 29 16:11:46 -2362.598757* 0.0128 FIRE: 30 16:11:46 -2362.598864* 0.0139 FIRE: 31 16:11:46 -2362.598897* 0.0178 FIRE: 32 16:11:46 -2362.598908* 0.0175 FIRE: 33 16:11:46 -2362.598928* 0.0169 FIRE: 34 16:11:46 -2362.598958* 0.0161 FIRE: 35 16:11:46 -2362.598995* 0.0149 FIRE: 36 16:11:46 -2362.599037* 0.0136 FIRE: 37 16:11:46 -2362.599081* 0.0121 FIRE: 38 16:11:46 -2362.599126* 0.0103 FIRE: 39 16:11:46 -2362.599174* 0.0083 FIRE: 40 16:11:46 -2362.599221* 0.0066 FIRE: 41 16:11:46 -2362.599265* 0.0055 FIRE: 42 16:11:46 -2362.599303* 0.0057 FIRE: 43 16:11:46 -2362.599336* 0.0071 FIRE: 44 16:11:46 -2362.599366* 0.0087 FIRE: 45 16:11:46 -2362.599402* 0.0095 FIRE: 46 16:11:46 -2362.599449* 0.0091 FIRE: 47 16:11:46 -2362.599509* 0.0074 FIRE: 48 16:11:46 -2362.599575* 0.0043 FIRE: 49 16:11:46 -2362.599630* 0.0033 FIRE: 50 16:11:46 -2362.599661* 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: 3.326630 Iterations: 550 Function evaluations: 948 Current VFE: 3.326629847506865 Energy of Supercell: -2370.560000105322 Unrelaxed Cell Volume: 10230.141651499178 Current Relaxed Cell Volume: 10241.233936505727 Current Relaxation Volume: -11.092285006548991 Current Cell: [[ 2.17162129e+01 0.00000000e+00 0.00000000e+00] [ 5.91906173e-08 2.17162134e+01 0.00000000e+00] [ 8.78457661e-08 -2.73215367e-07 2.17162131e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:53 -2362.603370* 0.0032 FIRE: 1 16:11:53 -2362.603375* 0.0030 FIRE: 2 16:11:53 -2362.603382* 0.0028 FIRE: 3 16:11:53 -2362.603389* 0.0024 FIRE: 4 16:11:53 -2362.603395* 0.0018 FIRE: 5 16:11:53 -2362.603400* 0.0019 FIRE: 6 16:11:53 -2362.603405* 0.0020 FIRE: 7 16:11:53 -2362.603411* 0.0016 FIRE: 8 16:11:53 -2362.603416* 0.0011 FIRE: 9 16:11:53 -2362.603420* 0.0014 FIRE: 10 16:11:53 -2362.603423* 0.0011 FIRE: 11 16:11:53 -2362.603424* 0.0006 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.326576 Iterations: 146 Function evaluations: 332 Current VFE: 3.326575995523399 Energy of Supercell: -2370.560000105322 Unrelaxed Cell Volume: 10230.141651499178 Current Relaxed Cell Volume: 10241.271562479002 Current Relaxation Volume: -11.129910979823762 Current Cell: [[ 2.17162397e+01 0.00000000e+00 0.00000000e+00] [ 5.84245448e-08 2.17162399e+01 0.00000000e+00] [ 8.92510943e-08 -2.80476551e-07 2.17162396e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:56 -2362.603424* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.326576 Iterations: 119 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:57 -2362.603424* 0.0006 FIRE: 1 16:11:57 -2362.603424* 0.0005 FIRE: 2 16:11:57 -2362.603425* 0.0004 FIRE: 3 16:11:57 -2362.603425* 0.0002 FIRE: 4 16:11:57 -2362.603426* 0.0003 FIRE: 5 16:11:57 -2362.603426* 0.0003 FIRE: 6 16:11:57 -2362.603426* 0.0003 FIRE: 7 16:11:57 -2362.603426* 0.0003 FIRE: 8 16:11:57 -2362.603426* 0.0002 FIRE: 9 16:11:57 -2362.603426* 0.0002 FIRE: 10 16:11:57 -2362.603426* 0.0001 FIRE: 11 16:11:57 -2362.603426* 0.0002 FIRE: 12 16:11:57 -2362.603426* 0.0002 FIRE: 13 16:11:57 -2362.603426* 0.0002 FIRE: 14 16:11:57 -2362.603426* 0.0002 FIRE: 15 16:11:57 -2362.603426* 0.0002 FIRE: 16 16:11:57 -2362.603426* 0.0001 FIRE: 17 16:11:57 -2362.603426* 0.0001 FIRE: 18 16:11:57 -2362.603426* 0.0000 FIRE: 19 16:11:57 -2362.603426* 0.0000 FIRE: 20 16:11:57 -2362.603426* 0.0000 Optimization terminated successfully. Current function value: 3.326574 Iterations: 175 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.3265739593157377 Vacancy Formation Energy (unrelaxed): 3.611525072981749 Unrelaxed Cell Volume: 10230.141651499178 Relaxed Cell Volume: 10241.271562479002 Relaxation Volume: -11.129910979823762 Relaxed Cell Vector: [21.716237680326913, 5.767375212043525e-08, 21.71623755667069, 8.982302753473075e-08, -2.88997485776163e-07, 21.71623708307665] Unrelaxed Cell Vector: [21.7083700299263, 0.0, 21.7083700299263, 0.0, 0.0, 21.7083700299263] Relaxed Cell: [[ 2.17162377e+01 0.00000000e+00 0.00000000e+00] [ 5.76737521e-08 2.17162376e+01 0.00000000e+00] [ 8.98230275e-08 -2.88997486e-07 2.17162371e+01]] Unrelaxed Cell: [[21.70837003 0. 0. ] [ 0. 21.70837003 0. ] [ 0. 0. 21.70837003]] Supercell Size: 5 Unrelaxed Cell: [[27.13546254 0. 0. ] [ 0. 27.13546254 0. ] [ 0. 0. 27.13546254]] Unrelaxed Cell Vector: [27.135462537407875, 0.0, 27.135462537407875, 0.0, 0.0, 27.135462537407875] Unrelaxed Cell Energy: -4630.0000002056595 Energy of Unrelaxed Cell With Vacancy: -4630.0000002056595 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:59 -4621.758475* 0.6439 FIRE: 1 16:11:59 -4621.786915* 0.5900 FIRE: 2 16:11:59 -4621.829044* 0.4908 FIRE: 3 16:11:59 -4621.866741* 0.3618 FIRE: 4 16:11:59 -4621.891628* 0.2253 FIRE: 5 16:11:59 -4621.907556* 0.2174 FIRE: 6 16:12:00 -4621.920515* 0.2138 FIRE: 7 16:12:00 -4621.931524* 0.1539 FIRE: 8 16:12:00 -4621.940443* 0.1774 FIRE: 9 16:12:00 -4621.950018* 0.2004 FIRE: 10 16:12:00 -4621.966038* 0.1416 FIRE: 11 16:12:00 -4621.985795* 0.1241 FIRE: 12 16:12:00 -4622.003595* 0.1101 FIRE: 13 16:12:00 -4622.019552* 0.0918 FIRE: 14 16:12:00 -4622.013449* 0.2548 FIRE: 15 16:12:00 -4622.017911* 0.2205 FIRE: 16 16:12:00 -4622.024442* 0.1601 FIRE: 17 16:12:00 -4622.030007* 0.0874 FIRE: 18 16:12:00 -4622.033102* 0.0424 FIRE: 19 16:12:00 -4622.034487* 0.0475 FIRE: 20 16:12:00 -4622.035492* 0.0626 FIRE: 21 16:12:00 -4622.036425* 0.0719 FIRE: 22 16:12:00 -4622.036835* 0.0644 FIRE: 23 16:12:00 -4622.036964* 0.0631 FIRE: 24 16:12:00 -4622.037205* 0.0603 FIRE: 25 16:12:00 -4622.037529* 0.0563 FIRE: 26 16:12:00 -4622.037901* 0.0510 FIRE: 27 16:12:00 -4622.038283* 0.0446 FIRE: 28 16:12:00 -4622.038643* 0.0373 FIRE: 29 16:12:00 -4622.038957* 0.0293 FIRE: 30 16:12:00 -4622.039241* 0.0201 FIRE: 31 16:12:00 -4622.039475* 0.0146 FIRE: 32 16:12:00 -4622.039647* 0.0129 FIRE: 33 16:12:00 -4622.039753* 0.0096 FIRE: 34 16:12:00 -4622.039802* 0.0160 FIRE: 35 16:12:00 -4622.039814* 0.0156 FIRE: 36 16:12:00 -4622.039837* 0.0149 FIRE: 37 16:12:00 -4622.039869* 0.0138 FIRE: 38 16:12:00 -4622.039908* 0.0123 FIRE: 39 16:12:00 -4622.039952* 0.0106 FIRE: 40 16:12:00 -4622.039997* 0.0087 FIRE: 41 16:12:00 -4622.040041* 0.0066 FIRE: 42 16:12:00 -4622.040085* 0.0042 FIRE: 43 16:12:00 -4622.040128* 0.0034 FIRE: 44 16:12:00 -4622.040167* 0.0032 FIRE: 45 16:12:00 -4622.040201* 0.0038 FIRE: 46 16:12:00 -4622.040232* 0.0059 FIRE: 47 16:12:00 -4622.040265* 0.0072 FIRE: 48 16:12:00 -4622.040304* 0.0076 FIRE: 49 16:12:00 -4622.040352* 0.0068 FIRE: 50 16:12:00 -4622.040406* 0.0050 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.327712 Iterations: 357 Function evaluations: 662 Current VFE: 3.327711934492072 Energy of Supercell: -4630.0000002056595 Unrelaxed Cell Volume: 19980.74541308431 Current Relaxed Cell Volume: 19991.77891596406 Current Relaxation Volume: -11.033502879748994 Current Cell: [[2.71404574e+01 0.00000000e+00 0.00000000e+00] [2.58481499e-05 2.71404558e+01 0.00000000e+00] [3.15158181e-05 2.35367438e-05 2.71404560e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:06 -4622.042288* 0.0088 FIRE: 1 16:12:06 -4622.042299* 0.0081 FIRE: 2 16:12:06 -4622.042317* 0.0068 FIRE: 3 16:12:06 -4622.042338* 0.0049 FIRE: 4 16:12:06 -4622.042358* 0.0028 FIRE: 5 16:12:06 -4622.042374* 0.0015 FIRE: 6 16:12:06 -4622.042386* 0.0013 FIRE: 7 16:12:06 -4622.042396* 0.0025 FIRE: 8 16:12:06 -4622.042407* 0.0032 FIRE: 9 16:12:06 -4622.042421* 0.0031 FIRE: 10 16:12:06 -4622.042438* 0.0023 FIRE: 11 16:12:06 -4622.042454* 0.0010 FIRE: 12 16:12:06 -4622.042462* 0.0010 FIRE: 13 16:12:06 -4622.042462* 0.0013 FIRE: 14 16:12:07 -4622.042463* 0.0012 FIRE: 15 16:12:07 -4622.042464* 0.0010 FIRE: 16 16:12:07 -4622.042465* 0.0008 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.327535 Iterations: 144 Function evaluations: 337 Current VFE: 3.3275349139103128 Energy of Supercell: -4630.0000002056595 Unrelaxed Cell Volume: 19980.74541308431 Current Relaxed Cell Volume: 19991.846251999086 Current Relaxation Volume: -11.100838914775522 Current Cell: [[2.71404875e+01 0.00000000e+00 0.00000000e+00] [2.60649460e-05 2.71404870e+01 0.00000000e+00] [3.13115181e-05 2.40512777e-05 2.71404861e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:10 -4622.042465* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.327535 Iterations: 196 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:15 -4622.042465* 0.0008 FIRE: 1 16:12:15 -4622.042466* 0.0007 FIRE: 2 16:12:15 -4622.042466* 0.0006 FIRE: 3 16:12:15 -4622.042467* 0.0004 FIRE: 4 16:12:15 -4622.042467* 0.0002 FIRE: 5 16:12:15 -4622.042467* 0.0001 FIRE: 6 16:12:15 -4622.042467* 0.0004 FIRE: 7 16:12:15 -4622.042467* 0.0003 FIRE: 8 16:12:15 -4622.042467* 0.0003 FIRE: 9 16:12:15 -4622.042467* 0.0003 FIRE: 10 16:12:15 -4622.042467* 0.0003 FIRE: 11 16:12:15 -4622.042467* 0.0003 FIRE: 12 16:12:15 -4622.042467* 0.0002 FIRE: 13 16:12:15 -4622.042467* 0.0002 FIRE: 14 16:12:15 -4622.042467* 0.0001 FIRE: 15 16:12:15 -4622.042467* 0.0001 FIRE: 16 16:12:15 -4622.042467* 0.0001 FIRE: 17 16:12:15 -4622.042467* 0.0001 FIRE: 18 16:12:15 -4622.042467* 0.0001 FIRE: 19 16:12:15 -4622.042467* 0.0001 FIRE: 20 16:12:15 -4622.042467* 0.0001 Optimization terminated successfully. Current function value: 3.327533 Iterations: 257 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.3275330149244837 Vacancy Formation Energy (unrelaxed): 3.6115250729808395 Unrelaxed Cell Volume: 19980.74541308431 Relaxed Cell Volume: 19991.846251999086 Relaxation Volume: -11.100838914775522 Relaxed Cell Vector: [27.14048815098316, 5.110396302963779e-06, 27.140487900896822, 5.485104799813478e-06, 2.6872853216311633e-06, 27.140487821236057] Unrelaxed Cell Vector: [27.135462537407875, 0.0, 27.135462537407875, 0.0, 0.0, 27.135462537407875] Relaxed Cell: [[2.71404882e+01 0.00000000e+00 0.00000000e+00] [5.11039630e-06 2.71404879e+01 0.00000000e+00] [5.48510480e-06 2.68728532e-06 2.71404878e+01]] Unrelaxed Cell: [[27.13546254 0. 0. ] [ 0. 27.13546254 0. ] [ 0. 0. 27.13546254]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.6115250729811805, 3.611525072981749, 3.6115250729808395] Formation Energy By Size: [3.324467580999226, 3.3265739593157377, 3.3275330149244837] Relaxation Volume By Size: [-11.177966517932873, -11.129910979823762, -11.100838914775522] [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: [3.61152507 3.61152507] Fitting Results: (array([ 3.61152507e+00, -2.65739649e-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: [3.32446758 3.32657396] Fitting Results: (array([ 3.32811105, -0.09837356]), 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: [-11.17796652 -11.12991098] Fitting Results: (array([-11.09484342, -2.24432351]), 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: [3.61152507 3.61152507] Fitting Results: (array([3.61152507e+00, 1.19265233e-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: [3.32657396 3.32753301] Fitting Results: (array([ 3.32853924, -0.12577778]), 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: [-11.12991098 -11.10083891] Fitting Results: (array([-11.07033708, -3.81272984]), 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: [3.61152507 3.61152507 3.61152507] Fitting Results: (array([3.61152507e+00, 3.42651476e-12]), array([4.16908247e-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: [3.32446758 3.32657396 3.32753301] Fitting Results: (array([ 3.32829462, -0.10400747]), array([1.47219958e-08]), 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: [-11.17796652 -11.12991098 -11.10083891] Fitting Results: (array([-11.08433707, -2.56676507]), array([4.82224012e-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: [3.61152507 3.61152507 3.61152507] Fitting Results: (array([ 3.61152507e+00, 6.00363292e-10, -1.59057999e-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: [3.32446758 3.32657396 3.32753301] Fitting Results: (array([ 3.32878423, -0.21618127, 0.29889498]), 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: [-11.17796652 -11.12991098 -11.10083891] Fitting Results: (array([-11.0563154 , -8.98672751, 17.10644214]), 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: [3.61152507 3.61152507 3.61152507] Fitting Results: (array([ 3.61152507e+00, 3.26911087e-10, -2.41135078e-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: [3.32446758 3.32657396 3.32753301] Fitting Results: (array([ 3.32870638, -0.16479531, 0.45313071]), 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: [-11.17796652 -11.12991098 -11.10083891] Fitting Results: (array([-11.06077137, -6.04579189, 25.93370494]), 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: [3.61152507 3.61152507 3.61152507] Fitting Results: (array([ 3.61152507e+00, 2.37929693e-10, -5.02229380e-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: [3.32446758 3.32657396 3.32753301] Fitting Results: (array([ 3.32865721, -0.1480743 , 0.94376793]), 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: [-11.17796652 -11.12991098 -11.10083891] Fitting Results: (array([-11.06358533, -5.08881044, 54.01399361]), 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: [[3.611525072982162, 3.611525072979883], [3.6115250729811885], [3.6115250729785813], [3.611525072978995], [3.611525072979257]] Formation Energy Fits By Size: [[3.3281110461953523, 3.3285392372025107], [3.328294620095586], [3.3287842330880517], [3.3287063755781907], [3.3286572081942807]] Relaxation Volume Fits By Size: [[-11.094843424987378, -11.07033707603638], [-11.08433707155602], [-11.056315402152048], [-11.060771365199425], [-11.063585326835598]] [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" 3.611525072979883 "source-unit" "eV" "source-std-uncert-value" 1.8989858290301469e-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" 5.427092507481575 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092507481575 "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" 4.630000000205693 "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" 5.427092507481575 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.427092507481575 "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" 3.3285392372025107 "source-unit" "eV" "source-std-uncert-value" 0.00024500324503815165 } "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" 5.427092507481575 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092507481575 "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" 4.630000000205693 "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" 5.427092507481575 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.427092507481575 "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" -11.07033707603638 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01422063383960552 } "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" 5.427092507481575 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092507481575 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092507481575 "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" ] } } ]