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 Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 [2.855312466621399] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27656233 0. 0. ] [ 0. 14.27656233 0. ] [ 0. 0. 14.27656233]] Unrelaxed Cell Vector: [14.276562333106995, 0.0, 14.276562333106995, 0.0, 0.0, 14.276562333106995] Unrelaxed Cell Energy: -1003.2455766124247 Energy of Unrelaxed Cell With Vacancy: -1003.2455766124247 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:41 -997.395736* 0.3512 FIRE: 1 16:46:41 -997.406749* 0.3266 FIRE: 2 16:46:41 -997.425897* 0.2801 FIRE: 3 16:46:41 -997.448505* 0.2167 FIRE: 4 16:46:42 -997.469783* 0.1437 FIRE: 5 16:46:42 -997.486410* 0.0886 FIRE: 6 16:46:42 -997.497246* 0.0826 FIRE: 7 16:46:42 -997.502618* 0.0621 FIRE: 8 16:46:42 -997.503304* 0.0751 FIRE: 9 16:46:42 -997.503617* 0.0732 FIRE: 10 16:46:42 -997.504214* 0.0695 FIRE: 11 16:46:42 -997.505037* 0.0640 FIRE: 12 16:46:42 -997.506008* 0.0569 FIRE: 13 16:46:42 -997.507035* 0.0485 FIRE: 14 16:46:42 -997.508026* 0.0388 FIRE: 15 16:46:42 -997.508895* 0.0283 FIRE: 16 16:46:43 -997.509631* 0.0161 FIRE: 17 16:46:43 -997.510114* 0.0086 FIRE: 18 16:46:43 -997.510258* 0.0104 FIRE: 19 16:46:43 -997.510265* 0.0102 FIRE: 20 16:46:43 -997.510279* 0.0099 FIRE: 21 16:46:43 -997.510299* 0.0094 FIRE: 22 16:46:43 -997.510325* 0.0088 FIRE: 23 16:46:43 -997.510354* 0.0081 FIRE: 24 16:46:43 -997.510385* 0.0072 FIRE: 25 16:46:43 -997.510418* 0.0063 FIRE: 26 16:46:44 -997.510452* 0.0051 FIRE: 27 16:46:44 -997.510487* 0.0038 FIRE: 28 16:46:44 -997.510519* 0.0030 FIRE: 29 16:46:44 -997.510545* 0.0025 FIRE: 30 16:46:44 -997.510560* 0.0034 FIRE: 31 16:46:44 -997.510567* 0.0040 FIRE: 32 16:46:44 -997.510567* 0.0040 FIRE: 33 16:46:44 -997.510568* 0.0039 FIRE: 34 16:46:44 -997.510570* 0.0038 FIRE: 35 16:46:44 -997.510572* 0.0037 FIRE: 36 16:46:44 -997.510574* 0.0035 FIRE: 37 16:46:45 -997.510577* 0.0033 FIRE: 38 16:46:45 -997.510579* 0.0031 FIRE: 39 16:46:45 -997.510583* 0.0028 FIRE: 40 16:46:45 -997.510586* 0.0024 FIRE: 41 16:46:45 -997.510589* 0.0020 FIRE: 42 16:46:45 -997.510593* 0.0016 FIRE: 43 16:46:45 -997.510596* 0.0011 FIRE: 44 16:46:45 -997.510598* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 347 Function evaluations: 626 Current VFE: 1.7207940103288593 Energy of Supercell: -1003.2455766124247 Unrelaxed Cell Volume: 2909.85224762571 Current Relaxed Cell Volume: 2907.331560431007 Current Relaxation Volume: 2.5206871947029867 Current Cell: [[1.42724397e+01 0.00000000e+00 0.00000000e+00] [2.07143230e-05 1.42724384e+01 0.00000000e+00] [2.93423750e-05 1.04734603e-05 1.42724381e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:55 -997.511800* 0.0036 FIRE: 1 16:47:55 -997.511802* 0.0033 FIRE: 2 16:47:55 -997.511805* 0.0028 FIRE: 3 16:47:55 -997.511809* 0.0021 FIRE: 4 16:47:55 -997.511812* 0.0014 FIRE: 5 16:47:55 -997.511815* 0.0014 FIRE: 6 16:47:55 -997.511818* 0.0012 FIRE: 7 16:47:55 -997.511820* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 176 Function evaluations: 372 Current VFE: 1.7207745249868367 Energy of Supercell: -1003.2455766124247 Unrelaxed Cell Volume: 2909.85224762571 Current Relaxed Cell Volume: 2907.3144869216517 Current Relaxation Volume: 2.5377607040582006 Current Cell: [[1.42724103e+01 0.00000000e+00 0.00000000e+00] [2.08034826e-05 1.42724106e+01 0.00000000e+00] [2.88678612e-05 1.07928344e-05 1.42724114e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:43 -997.511820* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 361 Function evaluations: 644 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:49:46 -997.511820* 0.0009 FIRE: 1 16:49:46 -997.511820* 0.0008 FIRE: 2 16:49:46 -997.511820* 0.0007 FIRE: 3 16:49:46 -997.511821* 0.0005 FIRE: 4 16:49:46 -997.511821* 0.0003 FIRE: 5 16:49:46 -997.511821* 0.0005 FIRE: 6 16:49:47 -997.511822* 0.0006 FIRE: 7 16:49:47 -997.511822* 0.0006 FIRE: 8 16:49:47 -997.511822* 0.0005 FIRE: 9 16:49:47 -997.511822* 0.0002 FIRE: 10 16:49:47 -997.511822* 0.0002 FIRE: 11 16:49:47 -997.511822* 0.0002 FIRE: 12 16:49:47 -997.511822* 0.0002 FIRE: 13 16:49:47 -997.511822* 0.0001 FIRE: 14 16:49:47 -997.511822* 0.0001 FIRE: 15 16:49:47 -997.511822* 0.0001 FIRE: 16 16:49:47 -997.511822* 0.0001 FIRE: 17 16:49:47 -997.511822* 0.0001 FIRE: 18 16:49:48 -997.511822* 0.0001 FIRE: 19 16:49:48 -997.511822* 0.0001 FIRE: 20 16:49:48 -997.511822* 0.0001 Optimization terminated successfully. Current function value: 1.720772 Iterations: 258 Function evaluations: 542 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.720772208763492 Vacancy Formation Energy (unrelaxed): 1.8368583327834358 Unrelaxed Cell Volume: 2909.85224762571 Relaxed Cell Volume: 2907.3144869216517 Relaxation Volume: 2.5377607040582006 Relaxed Cell Vector: [14.272406711136224, 7.756014203629136e-06, 14.272407120889767, 4.338593125062167e-06, 2.110165346968563e-05, 14.272406588389714] Unrelaxed Cell Vector: [14.276562333106995, 0.0, 14.276562333106995, 0.0, 0.0, 14.276562333106995] Relaxed Cell: [[1.42724067e+01 0.00000000e+00 0.00000000e+00] [7.75601420e-06 1.42724071e+01 0.00000000e+00] [4.33859313e-06 2.11016535e-05 1.42724066e+01]] Unrelaxed Cell: [[14.27656233 0. 0. ] [ 0. 14.27656233 0. ] [ 0. 0. 14.27656233]] Supercell Size: 6 Unrelaxed Cell: [[17.1318748 0. 0. ] [ 0. 17.1318748 0. ] [ 0. 0. 17.1318748]] Unrelaxed Cell Vector: [17.131874799728394, 0.0, 17.131874799728394, 0.0, 0.0, 17.131874799728394] Unrelaxed Cell Energy: -1733.6083563870138 Energy of Unrelaxed Cell With Vacancy: -1733.6083563870138 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:50 -1727.758516* 0.3512 FIRE: 1 16:50:50 -1727.769529* 0.3266 FIRE: 2 16:50:50 -1727.788677* 0.2801 FIRE: 3 16:50:50 -1727.811285* 0.2167 FIRE: 4 16:50:50 -1727.832563* 0.1437 FIRE: 5 16:50:51 -1727.849191* 0.0886 FIRE: 6 16:50:51 -1727.860029* 0.0826 FIRE: 7 16:50:51 -1727.865403* 0.0622 FIRE: 8 16:50:51 -1727.866093* 0.0751 FIRE: 9 16:50:51 -1727.866407* 0.0732 FIRE: 10 16:50:52 -1727.867005* 0.0695 FIRE: 11 16:50:52 -1727.867830* 0.0640 FIRE: 12 16:50:52 -1727.868804* 0.0569 FIRE: 13 16:50:52 -1727.869837* 0.0484 FIRE: 14 16:50:52 -1727.870835* 0.0388 FIRE: 15 16:50:52 -1727.871715* 0.0283 FIRE: 16 16:50:53 -1727.872469* 0.0161 FIRE: 17 16:50:53 -1727.872982* 0.0088 FIRE: 18 16:50:53 -1727.873175* 0.0103 FIRE: 19 16:50:53 -1727.873184* 0.0102 FIRE: 20 16:50:53 -1727.873201* 0.0099 FIRE: 21 16:50:53 -1727.873225* 0.0094 FIRE: 22 16:50:54 -1727.873256* 0.0088 FIRE: 23 16:50:54 -1727.873293* 0.0081 FIRE: 24 16:50:54 -1727.873332* 0.0072 FIRE: 25 16:50:54 -1727.873374* 0.0063 FIRE: 26 16:50:54 -1727.873421* 0.0052 FIRE: 27 16:50:54 -1727.873471* 0.0045 FIRE: 28 16:50:55 -1727.873521* 0.0037 FIRE: 29 16:50:55 -1727.873568* 0.0029 FIRE: 30 16:50:55 -1727.873610* 0.0038 FIRE: 31 16:50:55 -1727.873644* 0.0046 FIRE: 32 16:50:55 -1727.873673* 0.0050 FIRE: 33 16:50:55 -1727.873699* 0.0054 FIRE: 34 16:50:55 -1727.873723* 0.0051 FIRE: 35 16:50:55 -1727.873745* 0.0039 FIRE: 36 16:50:56 -1727.873758* 0.0019 FIRE: 37 16:50:56 -1727.873754* 0.0021 FIRE: 38 16:50:56 -1727.873755* 0.0021 FIRE: 39 16:50:56 -1727.873757* 0.0020 FIRE: 40 16:50:56 -1727.873760* 0.0018 FIRE: 41 16:50:56 -1727.873764* 0.0016 FIRE: 42 16:50:57 -1727.873768* 0.0014 FIRE: 43 16:50:57 -1727.873772* 0.0013 FIRE: 44 16:50:57 -1727.873775* 0.0011 FIRE: 45 16:50:57 -1727.873778* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 319 Function evaluations: 589 Current VFE: 1.7208920872151339 Energy of Supercell: -1733.6083563870138 Unrelaxed Cell Volume: 5028.2246838972305 Current Relaxed Cell Volume: 5025.693944954392 Current Relaxation Volume: 2.5307389428389797 Current Cell: [[ 1.71290002e+01 0.00000000e+00 0.00000000e+00] [-5.52231125e-07 1.71289999e+01 0.00000000e+00] [ 3.01563707e-07 6.88831338e-06 1.71290002e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:06 -1727.874482* 0.0020 FIRE: 1 16:52:06 -1727.874483* 0.0019 FIRE: 2 16:52:06 -1727.874485* 0.0017 FIRE: 3 16:52:06 -1727.874487* 0.0013 FIRE: 4 16:52:06 -1727.874489* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 152 Function evaluations: 328 Current VFE: 1.720885458098337 Energy of Supercell: -1733.6083563870138 Unrelaxed Cell Volume: 5028.2246838972305 Current Relaxed Cell Volume: 5025.690113989553 Current Relaxation Volume: 2.5345699076779056 Current Cell: [[ 1.71289960e+01 0.00000000e+00 0.00000000e+00] [-5.64912948e-07 1.71289952e+01 0.00000000e+00] [ 2.98153737e-07 6.97513647e-06 1.71289960e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:41 -1727.874489* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 135 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:16 -1727.874489* 0.0009 FIRE: 1 16:53:16 -1727.874489* 0.0009 FIRE: 2 16:53:16 -1727.874489* 0.0008 FIRE: 3 16:53:16 -1727.874490* 0.0007 FIRE: 4 16:53:17 -1727.874491* 0.0005 FIRE: 5 16:53:17 -1727.874492* 0.0003 FIRE: 6 16:53:17 -1727.874492* 0.0002 FIRE: 7 16:53:17 -1727.874493* 0.0001 FIRE: 8 16:53:17 -1727.874493* 0.0003 FIRE: 9 16:53:17 -1727.874493* 0.0003 FIRE: 10 16:53:18 -1727.874493* 0.0002 FIRE: 11 16:53:18 -1727.874493* 0.0002 FIRE: 12 16:53:18 -1727.874493* 0.0002 FIRE: 13 16:53:18 -1727.874493* 0.0002 FIRE: 14 16:53:18 -1727.874493* 0.0002 FIRE: 15 16:53:18 -1727.874493* 0.0002 FIRE: 16 16:53:18 -1727.874493* 0.0001 FIRE: 17 16:53:19 -1727.874493* 0.0001 FIRE: 18 16:53:19 -1727.874493* 0.0001 FIRE: 19 16:53:19 -1727.874493* 0.0000 FIRE: 20 16:53:19 -1727.874493* 0.0000 Optimization terminated successfully. Current function value: 1.720881 Iterations: 196 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.720881306078354 Vacancy Formation Energy (unrelaxed): 1.8368583328108343 Unrelaxed Cell Volume: 5028.2246838972305 Relaxed Cell Volume: 5025.690113989553 Relaxation Volume: 2.5345699076779056 Relaxed Cell Vector: [17.128992156761864, -5.785834279116957e-07, 17.12899314117246, 3.022589253925794e-07, 6.830440980431009e-06, 17.128992873254617] Unrelaxed Cell Vector: [17.131874799728394, 0.0, 17.131874799728394, 0.0, 0.0, 17.131874799728394] Relaxed Cell: [[ 1.71289922e+01 0.00000000e+00 0.00000000e+00] [-5.78583428e-07 1.71289931e+01 0.00000000e+00] [ 3.02258925e-07 6.83044098e-06 1.71289929e+01]] Unrelaxed Cell: [[17.1318748 0. 0. ] [ 0. 17.1318748 0. ] [ 0. 0. 17.1318748]] Supercell Size: 7 Unrelaxed Cell: [[19.98718727 0. 0. ] [ 0. 19.98718727 0. ] [ 0. 0. 19.98718727]] Unrelaxed Cell Vector: [19.987187266349792, 0.0, 19.987187266349792, 0.0, 0.0, 19.987187266349792] Unrelaxed Cell Energy: -2752.9058622267876 Energy of Unrelaxed Cell With Vacancy: -2752.9058622267876 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:07 -2747.056022* 0.3512 FIRE: 1 16:54:07 -2747.067034* 0.3266 FIRE: 2 16:54:07 -2747.086183* 0.2801 FIRE: 3 16:54:08 -2747.108791* 0.2167 FIRE: 4 16:54:08 -2747.130069* 0.1437 FIRE: 5 16:54:08 -2747.146696* 0.0886 FIRE: 6 16:54:08 -2747.157535* 0.0826 FIRE: 7 16:54:08 -2747.162910* 0.0622 FIRE: 8 16:54:08 -2747.163600* 0.0751 FIRE: 9 16:54:08 -2747.163914* 0.0732 FIRE: 10 16:54:08 -2747.164512* 0.0695 FIRE: 11 16:54:08 -2747.165337* 0.0640 FIRE: 12 16:54:08 -2747.166312* 0.0569 FIRE: 13 16:54:08 -2747.167345* 0.0484 FIRE: 14 16:54:09 -2747.168344* 0.0388 FIRE: 15 16:54:09 -2747.169225* 0.0283 FIRE: 16 16:54:09 -2747.169982* 0.0161 FIRE: 17 16:54:09 -2747.170499* 0.0088 FIRE: 18 16:54:09 -2747.170699* 0.0103 FIRE: 19 16:54:09 -2747.170708* 0.0102 FIRE: 20 16:54:09 -2747.170726* 0.0099 FIRE: 21 16:54:09 -2747.170751* 0.0094 FIRE: 22 16:54:09 -2747.170783* 0.0088 FIRE: 23 16:54:09 -2747.170821* 0.0081 FIRE: 24 16:54:09 -2747.170863* 0.0072 FIRE: 25 16:54:09 -2747.170907* 0.0063 FIRE: 26 16:54:10 -2747.170956* 0.0053 FIRE: 27 16:54:10 -2747.171010* 0.0047 FIRE: 28 16:54:10 -2747.171065* 0.0040 FIRE: 29 16:54:10 -2747.171119* 0.0032 FIRE: 30 16:54:10 -2747.171169* 0.0039 FIRE: 31 16:54:10 -2747.171215* 0.0046 FIRE: 32 16:54:11 -2747.171258* 0.0051 FIRE: 33 16:54:11 -2747.171302* 0.0055 FIRE: 34 16:54:11 -2747.171348* 0.0052 FIRE: 35 16:54:11 -2747.171394* 0.0041 FIRE: 36 16:54:11 -2747.171431* 0.0021 FIRE: 37 16:54:11 -2747.171446* 0.0023 FIRE: 38 16:54:11 -2747.171447* 0.0022 FIRE: 39 16:54:12 -2747.171449* 0.0021 FIRE: 40 16:54:12 -2747.171451* 0.0019 FIRE: 41 16:54:12 -2747.171454* 0.0017 FIRE: 42 16:54:12 -2747.171457* 0.0015 FIRE: 43 16:54:12 -2747.171460* 0.0012 FIRE: 44 16:54:12 -2747.171462* 0.0010 FIRE: 45 16:54:13 -2747.171465* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720972 Iterations: 371 Function evaluations: 676 Current VFE: 1.7209723012988434 Energy of Supercell: -2752.9058622267876 Unrelaxed Cell Volume: 7984.634567484941 Current Relaxed Cell Volume: 7982.106543829157 Current Relaxation Volume: 2.528023655783727 Current Cell: [[1.99850783e+01 0.00000000e+00 0.00000000e+00] [6.62442359e-07 1.99850767e+01 0.00000000e+00] [7.38931049e-07 2.48596043e-07 1.99850780e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:32 -2747.171908* 0.0016 FIRE: 1 16:55:32 -2747.171908* 0.0015 FIRE: 2 16:55:32 -2747.171909* 0.0014 FIRE: 3 16:55:32 -2747.171911* 0.0012 FIRE: 4 16:55:33 -2747.171912* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 137 Function evaluations: 320 Current VFE: 1.7209677568944244 Energy of Supercell: -2752.9058622267876 Unrelaxed Cell Volume: 7984.634567484941 Current Relaxed Cell Volume: 7982.10409022244 Current Relaxation Volume: 2.530477262500426 Current Cell: [[1.99850755e+01 0.00000000e+00 0.00000000e+00] [6.59648483e-07 1.99850760e+01 0.00000000e+00] [7.54688802e-07 2.57168468e-07 1.99850754e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:10 -2747.171912* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 120 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:42 -2747.171912* 0.0009 FIRE: 1 16:56:42 -2747.171912* 0.0009 FIRE: 2 16:56:42 -2747.171913* 0.0008 FIRE: 3 16:56:42 -2747.171913* 0.0007 FIRE: 4 16:56:43 -2747.171914* 0.0006 FIRE: 5 16:56:43 -2747.171915* 0.0004 FIRE: 6 16:56:43 -2747.171915* 0.0002 FIRE: 7 16:56:43 -2747.171915* 0.0001 FIRE: 8 16:56:43 -2747.171916* 0.0001 FIRE: 9 16:56:43 -2747.171916* 0.0002 FIRE: 10 16:56:43 -2747.171916* 0.0002 FIRE: 11 16:56:43 -2747.171916* 0.0002 FIRE: 12 16:56:44 -2747.171916* 0.0002 FIRE: 13 16:56:44 -2747.171916* 0.0002 FIRE: 14 16:56:44 -2747.171916* 0.0002 FIRE: 15 16:56:44 -2747.171916* 0.0002 FIRE: 16 16:56:44 -2747.171916* 0.0001 FIRE: 17 16:56:44 -2747.171916* 0.0001 FIRE: 18 16:56:44 -2747.171916* 0.0001 FIRE: 19 16:56:44 -2747.171916* 0.0001 FIRE: 20 16:56:44 -2747.171916* 0.0000 Optimization terminated successfully. Current function value: 1.720964 Iterations: 171 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.720964036604073 Vacancy Formation Energy (unrelaxed): 1.8368583327969645 Unrelaxed Cell Volume: 7984.634567484941 Relaxed Cell Volume: 7982.10409022244 Relaxation Volume: 2.530477262500426 Relaxed Cell Vector: [19.985071298615335, 6.718064092635305e-07, 19.98507119698697, 7.661107953122909e-07, 2.610397148222454e-07, 19.985072777584286] Unrelaxed Cell Vector: [19.987187266349792, 0.0, 19.987187266349792, 0.0, 0.0, 19.987187266349792] Relaxed Cell: [[1.99850713e+01 0.00000000e+00 0.00000000e+00] [6.71806409e-07 1.99850712e+01 0.00000000e+00] [7.66110795e-07 2.61039715e-07 1.99850728e+01]] Unrelaxed Cell: [[19.98718727 0. 0. ] [ 0. 19.98718727 0. ] [ 0. 0. 19.98718727]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8368583327834358, 1.8368583328108343, 1.8368583327969645] Formation Energy By Size: [1.720772208763492, 1.720881306078354, 1.720964036604073] Relaxation Volume By Size: [2.5377607040582006, 2.5345699076779056, 2.530477262500426] [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: [1.83685833 1.83685833] Fitting Results: (array([ 1.83685833e+00, -8.12911057e-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: [1.72077221 1.72088131] Fitting Results: (array([ 1.72103117, -0.03236953]), 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: [2.5377607 2.53456991] Fitting Results: (array([2.53018695, 0.94671981]), 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: [1.83685833 1.83685833] Fitting Results: (array([1.83685833e+00, 8.09127460e-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: [1.72088131 1.72096404] Fitting Results: (array([ 1.72110474, -0.04826251]), 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: [2.53456991 2.53047726] Fitting Results: (array([2.52351654, 2.38752674]), 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: [1.83685833 1.83685833 1.83685833] Fitting Results: (array([ 1.83685833e+00, -3.42097043e-09]), array([2.18725398e-22]), 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: [1.72077221 1.72088131 1.72096404] Fitting Results: (array([ 1.72106415, -0.03698269]), array([2.09984594e-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: [2.5377607 2.53456991 2.53047726] Fitting Results: (array([2.52719662, 1.36493418]), array([1.72579149e-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: [1.83685833 1.83685833 1.83685833] Fitting Results: (array([ 1.83685833e+00, 9.50856497e-08, -4.19935088e-07]), 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: [1.72077221 1.72088131 1.72096404] Fitting Results: (array([ 1.72118188, -0.13350096, 0.41145872]), 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: [2.5377607 2.53456991 2.53047726] Fitting Results: (array([ 2.51652338, 10.11497283, -37.30153616]), 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: [1.83685833 1.83685833 1.83685833] Fitting Results: (array([ 1.83685833e+00, 4.77757138e-08, -9.84435514e-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: [1.72077221 1.72088131 1.72096404] Fitting Results: (array([ 1.72116072, -0.08714598, 0.96456474]), 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: [2.5377607 2.53456991 2.53047726] Fitting Results: (array([ 2.51844228, 5.91257743, -87.44436456]), 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: [1.83685833 1.83685833 1.83685833] Fitting Results: (array([ 1.83685833e+00, 3.21610413e-08, -3.19013363e-06]), 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: [1.72077221 1.72088131 1.72096404] Fitting Results: (array([ 1.72114693, -0.07184648, 3.12574097]), 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: [2.5377607 2.53456991 2.53047726] Fitting Results: (array([ 2.51969177, 4.52557432, -283.36971242]), 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: [[1.8368583328484696, 1.8368583327733747], [1.8368583328148052], [1.836858332694647], [1.8368583327162498], [1.8368583327303172]] Formation Energy Fits By Size: [[1.7210311650273404, 1.7211047436399418], [1.7210641501407056], [1.721181882507991], [1.7211607158470423], [1.7211469332113878]] Relaxation Volume Fits By Size: [[2.5301869456170616, 2.523516543143454], [2.527196620385263], [2.5165233792598323], [2.5184422812689493], [2.5196917710828997]] [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" 1.8368583327733747 "source-unit" "eV" "source-std-uncert-value" 3.7202903521719235e-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" 2.855312466621399 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312466621399 "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" 4.012982306450955 "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" 2.855312466621399 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312466621399 "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" 1.7211047436399418 "source-unit" "eV" "source-std-uncert-value" 7.722852791685666e-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" 2.855312466621399 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312466621399 "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" 4.012982306450955 "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" 2.855312466621399 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312466621399 "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" 2.523516543143454 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008377667076007098 } "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" 2.855312466621399 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312466621399 "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" ] } } ]