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: Fe bcc EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 [2.8553125262260437] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27656263 0. 0. ] [ 0. 14.27656263 0. ] [ 0. 0. 14.27656263]] Unrelaxed Cell Vector: [14.276562631130219, 0.0, 14.276562631130219, 0.0, 0.0, 14.276562631130219] Unrelaxed Cell Energy: -1003.245576631356 Energy of Unrelaxed Cell With Vacancy: -1003.245576631356 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:50 -997.395736* 0.3512 FIRE: 1 15:53:50 -997.406749* 0.3266 FIRE: 2 15:53:50 -997.425897* 0.2801 FIRE: 3 15:53:50 -997.448505* 0.2167 FIRE: 4 15:53:50 -997.469783* 0.1437 FIRE: 5 15:53:50 -997.486409* 0.0886 FIRE: 6 15:53:50 -997.497246* 0.0826 FIRE: 7 15:53:50 -997.502618* 0.0621 FIRE: 8 15:53:50 -997.503304* 0.0751 FIRE: 9 15:53:50 -997.503617* 0.0732 FIRE: 10 15:53:50 -997.504214* 0.0695 FIRE: 11 15:53:50 -997.505037* 0.0640 FIRE: 12 15:53:50 -997.506008* 0.0569 FIRE: 13 15:53:50 -997.507035* 0.0485 FIRE: 14 15:53:50 -997.508026* 0.0388 FIRE: 15 15:53:50 -997.508895* 0.0283 FIRE: 16 15:53:50 -997.509631* 0.0161 FIRE: 17 15:53:50 -997.510114* 0.0086 FIRE: 18 15:53:50 -997.510257* 0.0104 FIRE: 19 15:53:50 -997.510265* 0.0102 FIRE: 20 15:53:50 -997.510279* 0.0099 FIRE: 21 15:53:50 -997.510299* 0.0094 FIRE: 22 15:53:50 -997.510325* 0.0088 FIRE: 23 15:53:50 -997.510354* 0.0081 FIRE: 24 15:53:50 -997.510385* 0.0072 FIRE: 25 15:53:50 -997.510417* 0.0063 FIRE: 26 15:53:50 -997.510452* 0.0051 FIRE: 27 15:53:50 -997.510487* 0.0038 FIRE: 28 15:53:50 -997.510519* 0.0030 FIRE: 29 15:53:50 -997.510544* 0.0025 FIRE: 30 15:53:50 -997.510560* 0.0034 FIRE: 31 15:53:50 -997.510566* 0.0040 FIRE: 32 15:53:50 -997.510567* 0.0040 FIRE: 33 15:53:50 -997.510568* 0.0039 FIRE: 34 15:53:50 -997.510570* 0.0038 FIRE: 35 15:53:50 -997.510572* 0.0037 FIRE: 36 15:53:50 -997.510574* 0.0035 FIRE: 37 15:53:50 -997.510576* 0.0033 FIRE: 38 15:53:50 -997.510579* 0.0031 FIRE: 39 15:53:50 -997.510582* 0.0028 FIRE: 40 15:53:50 -997.510586* 0.0024 FIRE: 41 15:53:50 -997.510589* 0.0020 FIRE: 42 15:53:50 -997.510593* 0.0016 FIRE: 43 15:53:50 -997.510596* 0.0011 FIRE: 44 15:53:50 -997.510598* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 520 Function evaluations: 893 Current VFE: 1.7207940274095108 Energy of Supercell: -1003.245576631356 Unrelaxed Cell Volume: 2909.8524298552006 Current Relaxed Cell Volume: 2907.331796415774 Current Relaxation Volume: 2.520633439426547 Current Cell: [[ 1.42724397e+01 0.00000000e+00 0.00000000e+00] [ 4.59567716e-07 1.42724384e+01 0.00000000e+00] [-4.37115531e-07 2.31122727e-08 1.42724393e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:54 -997.511800* 0.0036 FIRE: 1 15:53:54 -997.511802* 0.0033 FIRE: 2 15:53:54 -997.511805* 0.0028 FIRE: 3 15:53:54 -997.511809* 0.0021 FIRE: 4 15:53:54 -997.511812* 0.0014 FIRE: 5 15:53:54 -997.511815* 0.0014 FIRE: 6 15:53:54 -997.511818* 0.0012 FIRE: 7 15:53:54 -997.511820* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 162 Function evaluations: 353 Current VFE: 1.7207745412334816 Energy of Supercell: -1003.245576631356 Unrelaxed Cell Volume: 2909.8524298552006 Current Relaxed Cell Volume: 2907.314556063479 Current Relaxation Volume: 2.5378737917217222 Current Cell: [[ 1.42724107e+01 0.00000000e+00 0.00000000e+00] [ 4.52905568e-07 1.42724109e+01 0.00000000e+00] [-4.50041844e-07 2.32803145e-08 1.42724112e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:55 -997.511820* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 124 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:57 -997.511820* 0.0009 FIRE: 1 15:53:57 -997.511820* 0.0008 FIRE: 2 15:53:57 -997.511820* 0.0007 FIRE: 3 15:53:57 -997.511821* 0.0005 FIRE: 4 15:53:57 -997.511821* 0.0003 FIRE: 5 15:53:57 -997.511821* 0.0005 FIRE: 6 15:53:57 -997.511822* 0.0006 FIRE: 7 15:53:57 -997.511822* 0.0006 FIRE: 8 15:53:57 -997.511822* 0.0005 FIRE: 9 15:53:57 -997.511822* 0.0002 FIRE: 10 15:53:57 -997.511822* 0.0002 FIRE: 11 15:53:57 -997.511822* 0.0002 FIRE: 12 15:53:57 -997.511822* 0.0002 FIRE: 13 15:53:57 -997.511822* 0.0001 FIRE: 14 15:53:57 -997.511822* 0.0001 FIRE: 15 15:53:57 -997.511822* 0.0001 FIRE: 16 15:53:57 -997.511822* 0.0001 FIRE: 17 15:53:57 -997.511822* 0.0001 FIRE: 18 15:53:57 -997.511822* 0.0001 FIRE: 19 15:53:57 -997.511822* 0.0001 FIRE: 20 15:53:57 -997.511822* 0.0001 Optimization terminated successfully. Current function value: 1.720772 Iterations: 178 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7207722285025966 Vacancy Formation Energy (unrelaxed): 1.836858413091477 Unrelaxed Cell Volume: 2909.8524298552006 Relaxed Cell Volume: 2907.314556063479 Relaxation Volume: 2.5378737917217222 Relaxed Cell Vector: [14.27240638724211, 4.618350831579104e-07, 14.272406930139923, -4.440289914867112e-07, 2.384122563603596e-08, 14.27240701265071] Unrelaxed Cell Vector: [14.276562631130219, 0.0, 14.276562631130219, 0.0, 0.0, 14.276562631130219] Relaxed Cell: [[ 1.42724064e+01 0.00000000e+00 0.00000000e+00] [ 4.61835083e-07 1.42724069e+01 0.00000000e+00] [-4.44028991e-07 2.38412256e-08 1.42724070e+01]] Unrelaxed Cell: [[14.27656263 0. 0. ] [ 0. 14.27656263 0. ] [ 0. 0. 14.27656263]] Supercell Size: 6 Unrelaxed Cell: [[17.13187516 0. 0. ] [ 0. 17.13187516 0. ] [ 0. 0. 17.13187516]] Unrelaxed Cell Vector: [17.131875157356262, 0.0, 17.131875157356262, 0.0, 0.0, 17.131875157356262] Unrelaxed Cell Energy: -1733.6083564190901 Energy of Unrelaxed Cell With Vacancy: -1733.6083564190901 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:58 -1727.758516* 0.3512 FIRE: 1 15:53:58 -1727.769529* 0.3266 FIRE: 2 15:53:58 -1727.788677* 0.2801 FIRE: 3 15:53:58 -1727.811285* 0.2167 FIRE: 4 15:53:58 -1727.832563* 0.1437 FIRE: 5 15:53:58 -1727.849190* 0.0886 FIRE: 6 15:53:59 -1727.860029* 0.0826 FIRE: 7 15:53:59 -1727.865403* 0.0622 FIRE: 8 15:53:59 -1727.866093* 0.0751 FIRE: 9 15:53:59 -1727.866407* 0.0732 FIRE: 10 15:53:59 -1727.867005* 0.0695 FIRE: 11 15:53:59 -1727.867830* 0.0640 FIRE: 12 15:53:59 -1727.868804* 0.0569 FIRE: 13 15:53:59 -1727.869837* 0.0484 FIRE: 14 15:53:59 -1727.870835* 0.0388 FIRE: 15 15:53:59 -1727.871715* 0.0283 FIRE: 16 15:53:59 -1727.872469* 0.0161 FIRE: 17 15:53:59 -1727.872982* 0.0088 FIRE: 18 15:53:59 -1727.873175* 0.0103 FIRE: 19 15:53:59 -1727.873183* 0.0102 FIRE: 20 15:53:59 -1727.873200* 0.0099 FIRE: 21 15:53:59 -1727.873225* 0.0094 FIRE: 22 15:53:59 -1727.873256* 0.0088 FIRE: 23 15:53:59 -1727.873292* 0.0081 FIRE: 24 15:53:59 -1727.873332* 0.0072 FIRE: 25 15:53:59 -1727.873374* 0.0063 FIRE: 26 15:53:59 -1727.873421* 0.0052 FIRE: 27 15:53:59 -1727.873470* 0.0045 FIRE: 28 15:53:59 -1727.873521* 0.0037 FIRE: 29 15:53:59 -1727.873568* 0.0029 FIRE: 30 15:53:59 -1727.873610* 0.0038 FIRE: 31 15:53:59 -1727.873644* 0.0046 FIRE: 32 15:53:59 -1727.873673* 0.0050 FIRE: 33 15:53:59 -1727.873698* 0.0054 FIRE: 34 15:53:59 -1727.873723* 0.0051 FIRE: 35 15:53:59 -1727.873745* 0.0039 FIRE: 36 15:53:59 -1727.873758* 0.0019 FIRE: 37 15:53:59 -1727.873754* 0.0021 FIRE: 38 15:53:59 -1727.873755* 0.0021 FIRE: 39 15:53:59 -1727.873757* 0.0020 FIRE: 40 15:53:59 -1727.873760* 0.0018 FIRE: 41 15:53:59 -1727.873764* 0.0016 FIRE: 42 15:53:59 -1727.873768* 0.0014 FIRE: 43 15:53:59 -1727.873771* 0.0013 FIRE: 44 15:53:59 -1727.873775* 0.0011 FIRE: 45 15:53:59 -1727.873778* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 333 Function evaluations: 603 Current VFE: 1.720892141852346 Energy of Supercell: -1733.6083564190901 Unrelaxed Cell Volume: 5028.224998789795 Current Relaxed Cell Volume: 5025.693812160774 Current Relaxation Volume: 2.5311866290212492 Current Cell: [[1.71290003e+01 0.00000000e+00 0.00000000e+00] [1.19576087e-05 1.71290015e+01 0.00000000e+00] [3.19535221e-05 8.03183536e-06 1.71289981e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:02 -1727.874482* 0.0020 FIRE: 1 15:54:02 -1727.874483* 0.0019 FIRE: 2 15:54:02 -1727.874484* 0.0017 FIRE: 3 15:54:02 -1727.874487* 0.0013 FIRE: 4 15:54:02 -1727.874489* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 188 Function evaluations: 401 Current VFE: 1.7208855066576234 Energy of Supercell: -1733.6083564190901 Unrelaxed Cell Volume: 5028.224998789795 Current Relaxed Cell Volume: 5025.690154309785 Current Relaxation Volume: 2.534844480010179 Current Cell: [[1.71289969e+01 0.00000000e+00 0.00000000e+00] [1.87514508e-05 1.71289972e+01 0.00000000e+00] [6.42238051e-06 8.89039335e-06 1.71289934e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:05 -1727.874489* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 160 Function evaluations: 352 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:07 -1727.874489* 0.0010 FIRE: 1 15:54:07 -1727.874489* 0.0009 FIRE: 2 15:54:07 -1727.874489* 0.0008 FIRE: 3 15:54:07 -1727.874490* 0.0007 FIRE: 4 15:54:07 -1727.874491* 0.0005 FIRE: 5 15:54:07 -1727.874492* 0.0003 FIRE: 6 15:54:07 -1727.874492* 0.0002 FIRE: 7 15:54:07 -1727.874493* 0.0001 FIRE: 8 15:54:07 -1727.874493* 0.0003 FIRE: 9 15:54:07 -1727.874493* 0.0003 FIRE: 10 15:54:07 -1727.874493* 0.0002 FIRE: 11 15:54:07 -1727.874493* 0.0002 FIRE: 12 15:54:07 -1727.874493* 0.0002 FIRE: 13 15:54:07 -1727.874493* 0.0002 FIRE: 14 15:54:07 -1727.874493* 0.0002 FIRE: 15 15:54:07 -1727.874493* 0.0002 FIRE: 16 15:54:07 -1727.874493* 0.0001 FIRE: 17 15:54:07 -1727.874493* 0.0001 FIRE: 18 15:54:07 -1727.874493* 0.0001 FIRE: 19 15:54:07 -1727.874493* 0.0000 FIRE: 20 15:54:07 -1727.874493* 0.0000 Optimization terminated successfully. Current function value: 1.720881 Iterations: 225 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7208813527129223 Vacancy Formation Energy (unrelaxed): 1.8368584130762429 Unrelaxed Cell Volume: 5028.224998789795 Relaxed Cell Volume: 5025.690154309785 Relaxation Volume: 2.534844480010179 Relaxed Cell Vector: [17.128992900437105, 3.0414354031574545e-06, 17.128991874645777, 8.472298851595002e-06, 1.1499293957176607e-05, 17.12899287197292] Unrelaxed Cell Vector: [17.131875157356262, 0.0, 17.131875157356262, 0.0, 0.0, 17.131875157356262] Relaxed Cell: [[1.71289929e+01 0.00000000e+00 0.00000000e+00] [3.04143540e-06 1.71289919e+01 0.00000000e+00] [8.47229885e-06 1.14992940e-05 1.71289929e+01]] Unrelaxed Cell: [[17.13187516 0. 0. ] [ 0. 17.13187516 0. ] [ 0. 0. 17.13187516]] Supercell Size: 7 Unrelaxed Cell: [[19.98718768 0. 0. ] [ 0. 19.98718768 0. ] [ 0. 0. 19.98718768]] Unrelaxed Cell Vector: [19.987187683582306, 0.0, 19.987187683582306, 0.0, 0.0, 19.987187683582306] Unrelaxed Cell Energy: -2752.905862276742 Energy of Unrelaxed Cell With Vacancy: -2752.905862276742 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:10 -2747.056022* 0.3512 FIRE: 1 15:54:10 -2747.067034* 0.3266 FIRE: 2 15:54:10 -2747.086183* 0.2801 FIRE: 3 15:54:10 -2747.108791* 0.2167 FIRE: 4 15:54:10 -2747.130069* 0.1437 FIRE: 5 15:54:10 -2747.146696* 0.0886 FIRE: 6 15:54:10 -2747.157535* 0.0826 FIRE: 7 15:54:10 -2747.162909* 0.0622 FIRE: 8 15:54:10 -2747.163600* 0.0751 FIRE: 9 15:54:10 -2747.163914* 0.0732 FIRE: 10 15:54:10 -2747.164512* 0.0695 FIRE: 11 15:54:10 -2747.165337* 0.0640 FIRE: 12 15:54:10 -2747.166312* 0.0569 FIRE: 13 15:54:10 -2747.167345* 0.0484 FIRE: 14 15:54:10 -2747.168344* 0.0388 FIRE: 15 15:54:10 -2747.169225* 0.0283 FIRE: 16 15:54:10 -2747.169982* 0.0161 FIRE: 17 15:54:10 -2747.170499* 0.0088 FIRE: 18 15:54:10 -2747.170699* 0.0103 FIRE: 19 15:54:10 -2747.170708* 0.0102 FIRE: 20 15:54:10 -2747.170726* 0.0099 FIRE: 21 15:54:10 -2747.170751* 0.0094 FIRE: 22 15:54:10 -2747.170783* 0.0088 FIRE: 23 15:54:10 -2747.170821* 0.0081 FIRE: 24 15:54:10 -2747.170863* 0.0072 FIRE: 25 15:54:10 -2747.170907* 0.0063 FIRE: 26 15:54:10 -2747.170956* 0.0053 FIRE: 27 15:54:10 -2747.171009* 0.0047 FIRE: 28 15:54:10 -2747.171065* 0.0040 FIRE: 29 15:54:10 -2747.171118* 0.0032 FIRE: 30 15:54:10 -2747.171169* 0.0039 FIRE: 31 15:54:10 -2747.171215* 0.0046 FIRE: 32 15:54:10 -2747.171258* 0.0051 FIRE: 33 15:54:10 -2747.171302* 0.0055 FIRE: 34 15:54:10 -2747.171348* 0.0052 FIRE: 35 15:54:10 -2747.171394* 0.0041 FIRE: 36 15:54:10 -2747.171431* 0.0021 FIRE: 37 15:54:10 -2747.171446* 0.0023 FIRE: 38 15:54:10 -2747.171447* 0.0022 FIRE: 39 15:54:10 -2747.171449* 0.0021 FIRE: 40 15:54:10 -2747.171451* 0.0019 FIRE: 41 15:54:10 -2747.171454* 0.0017 FIRE: 42 15:54:10 -2747.171457* 0.0015 FIRE: 43 15:54:10 -2747.171460* 0.0012 FIRE: 44 15:54:10 -2747.171462* 0.0010 FIRE: 45 15:54:10 -2747.171465* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720972 Iterations: 239 Function evaluations: 470 Current VFE: 1.7209724070467018 Energy of Supercell: -2752.905862276742 Unrelaxed Cell Volume: 7984.63506752267 Current Relaxed Cell Volume: 7982.107015750788 Current Relaxation Volume: 2.5280517718820192 Current Cell: [[1.99850787e+01 0.00000000e+00 0.00000000e+00] [4.29398297e-05 1.99850762e+01 0.00000000e+00] [3.28823140e-05 1.42975220e-05 1.99850793e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -2747.171908* 0.0016 FIRE: 1 15:54:14 -2747.171908* 0.0015 FIRE: 2 15:54:14 -2747.171909* 0.0014 FIRE: 3 15:54:14 -2747.171911* 0.0012 FIRE: 4 15:54:14 -2747.171912* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 236 Function evaluations: 468 Current VFE: 1.720967840081812 Energy of Supercell: -2752.905862276742 Unrelaxed Cell Volume: 7984.63506752267 Current Relaxed Cell Volume: 7982.104228773999 Current Relaxation Volume: 2.530838748671158 Current Cell: [[ 1.99850785e+01 0.00000000e+00 0.00000000e+00] [-1.55739642e-06 1.99850767e+01 0.00000000e+00] [ 1.52060933e-06 3.71630707e-06 1.99850720e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:19 -2747.171912* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 151 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:21 -2747.171912* 0.0009 FIRE: 1 15:54:21 -2747.171912* 0.0009 FIRE: 2 15:54:21 -2747.171913* 0.0008 FIRE: 3 15:54:21 -2747.171913* 0.0007 FIRE: 4 15:54:21 -2747.171914* 0.0006 FIRE: 5 15:54:21 -2747.171915* 0.0004 FIRE: 6 15:54:21 -2747.171915* 0.0002 FIRE: 7 15:54:21 -2747.171915* 0.0001 FIRE: 8 15:54:21 -2747.171916* 0.0001 FIRE: 9 15:54:22 -2747.171916* 0.0003 FIRE: 10 15:54:22 -2747.171916* 0.0002 FIRE: 11 15:54:22 -2747.171916* 0.0002 FIRE: 12 15:54:22 -2747.171916* 0.0002 FIRE: 13 15:54:22 -2747.171916* 0.0002 FIRE: 14 15:54:22 -2747.171916* 0.0002 FIRE: 15 15:54:22 -2747.171916* 0.0002 FIRE: 16 15:54:22 -2747.171916* 0.0001 FIRE: 17 15:54:22 -2747.171916* 0.0001 FIRE: 18 15:54:22 -2747.171916* 0.0001 FIRE: 19 15:54:22 -2747.171916* 0.0001 FIRE: 20 15:54:22 -2747.171916* 0.0000 Optimization terminated successfully. Current function value: 1.720964 Iterations: 189 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.720964120588178 Vacancy Formation Energy (unrelaxed): 1.8368584130716954 Unrelaxed Cell Volume: 7984.63506752267 Relaxed Cell Volume: 7982.104228773999 Relaxation Volume: 2.530838748671158 Relaxed Cell Vector: [19.985071256948274, -1.5958106586777095e-06, 19.985071303803352, 1.5086716401511516e-06, 3.783919623751819e-06, 19.98507217105748] Unrelaxed Cell Vector: [19.987187683582306, 0.0, 19.987187683582306, 0.0, 0.0, 19.987187683582306] Relaxed Cell: [[ 1.99850713e+01 0.00000000e+00 0.00000000e+00] [-1.59581066e-06 1.99850713e+01 0.00000000e+00] [ 1.50867164e-06 3.78391962e-06 1.99850722e+01]] Unrelaxed Cell: [[19.98718768 0. 0. ] [ 0. 19.98718768 0. ] [ 0. 0. 19.98718768]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.836858413091477, 1.8368584130762429, 1.8368584130716954] Formation Energy By Size: [1.7207722285025966, 1.7208813527129223, 1.720964120588178] Relaxation Volume By Size: [2.5378737917217222, 2.534844480010179, 2.530838748671158] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.83685841 1.83685841] Fitting Results: (array([1.83685841e+00, 4.51997182e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.72077223 1.72088135] Fitting Results: (array([ 1.72103125, -0.03237751]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.53787379 2.53484448] Fitting Results: (array([2.53068334, 0.89880677]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.83685841 1.83685841] Fitting Results: (array([1.83685841e+00, 2.65275980e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.72088135 1.72096412] Fitting Results: (array([ 1.72110489, -0.0482843 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.53484448 2.53083875] Fitting Results: (array([2.52402585, 2.33682381]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([1.83685841e+00, 3.97811647e-09]), array([2.89856433e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.72106426, -0.03699468]), array([2.10349643e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.53787379 2.53484448 2.53083875] Fitting Results: (array([2.5276988 , 1.31621134]), array([1.7191145e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([ 1.83685841e+00, -7.36173281e-09, 4.83419348e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.7211821 , -0.13359681, 0.41181622]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.53787379 2.53484448 2.53083875] Fitting Results: (array([ 2.51704623, 10.0493069 , -37.22930751]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([ 1.83685841e+00, -1.91552482e-09, 1.13325890e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.72116091, -0.08720155, 0.9654028 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.53787379 2.53484448 2.53083875] Fitting Results: (array([ 2.51896141, 5.85504878, -87.2750421 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.83685841 1.83685841 1.83685841] Fitting Results: (array([ 1.83685841e+00, -1.18000613e-10, 3.67240644e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.72077223 1.72088135 1.72096412] Fitting Results: (array([ 1.72114712, -0.07188876, 3.12845677]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.53787379 2.53484448 2.53083875] Fitting Results: (array([ 2.52020849, 4.47073139, -282.82101092]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.8368584130553174, 1.8368584130639614], [1.8368584130591925], [1.836858413073024], [1.8368584130705372], [1.8368584130689185]] Formation Energy Fits By Size: [[1.7210312486062274, 1.721104891147668], [1.7210642623787364], [1.7211820970378877], [1.7211609119862683], [1.7211471173755588]] Relaxation Volume Fits By Size: [[2.530683337549268, 2.524025851275659], [2.527698802618565], [2.5170462285694555], [2.5189614149224], [2.5202084852930855]] [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" 1.8368584130639614 "source-unit" "eV" "source-std-uncert-value" 3.7194936339912054e-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" [ "bcc" ] } "host-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125262260437 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.012982306524059 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553125262260437 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.721104891147668 "source-unit" "eV" "source-std-uncert-value" 7.729543400163474e-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" [ "bcc" ] } "host-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125262260437 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.012982306524059 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553125262260437 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.524025851275659 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008567102928625368 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125262260437 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]