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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 [2.855312585830688] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27656293 0. 0. ] [ 0. 14.27656293 0. ] [ 0. 0. 14.27656293]] Unrelaxed Cell Vector: [14.27656292915344, 0.0, 14.27656292915344, 0.0, 0.0, 14.27656292915344] Unrelaxed Cell Energy: -1003.2455766576516 Energy of Unrelaxed Cell With Vacancy: -1003.2455766576516 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:00 -997.395736* 0.3512 FIRE: 1 15:58:00 -997.406749* 0.3266 FIRE: 2 15:58:00 -997.425897* 0.2800 FIRE: 3 15:58:00 -997.448505* 0.2167 FIRE: 4 15:58:00 -997.469783* 0.1437 FIRE: 5 15:58:00 -997.486409* 0.0886 FIRE: 6 15:58:00 -997.497246* 0.0826 FIRE: 7 15:58:00 -997.502618* 0.0621 FIRE: 8 15:58:00 -997.503304* 0.0751 FIRE: 9 15:58:00 -997.503617* 0.0732 FIRE: 10 15:58:00 -997.504214* 0.0695 FIRE: 11 15:58:00 -997.505037* 0.0640 FIRE: 12 15:58:00 -997.506008* 0.0569 FIRE: 13 15:58:00 -997.507035* 0.0485 FIRE: 14 15:58:00 -997.508026* 0.0388 FIRE: 15 15:58:00 -997.508895* 0.0283 FIRE: 16 15:58:00 -997.509631* 0.0161 FIRE: 17 15:58:00 -997.510114* 0.0086 FIRE: 18 15:58:00 -997.510257* 0.0104 FIRE: 19 15:58:00 -997.510265* 0.0102 FIRE: 20 15:58:00 -997.510279* 0.0099 FIRE: 21 15:58:01 -997.510299* 0.0094 FIRE: 22 15:58:01 -997.510324* 0.0088 FIRE: 23 15:58:01 -997.510354* 0.0081 FIRE: 24 15:58:01 -997.510385* 0.0072 FIRE: 25 15:58:01 -997.510417* 0.0063 FIRE: 26 15:58:01 -997.510452* 0.0051 FIRE: 27 15:58:01 -997.510487* 0.0038 FIRE: 28 15:58:01 -997.510519* 0.0030 FIRE: 29 15:58:01 -997.510544* 0.0025 FIRE: 30 15:58:01 -997.510560* 0.0034 FIRE: 31 15:58:01 -997.510566* 0.0040 FIRE: 32 15:58:01 -997.510567* 0.0040 FIRE: 33 15:58:01 -997.510568* 0.0039 FIRE: 34 15:58:01 -997.510569* 0.0038 FIRE: 35 15:58:01 -997.510571* 0.0037 FIRE: 36 15:58:01 -997.510574* 0.0035 FIRE: 37 15:58:01 -997.510576* 0.0033 FIRE: 38 15:58:01 -997.510579* 0.0031 FIRE: 39 15:58:01 -997.510582* 0.0028 FIRE: 40 15:58:01 -997.510586* 0.0024 FIRE: 41 15:58:01 -997.510589* 0.0020 FIRE: 42 15:58:01 -997.510592* 0.0016 FIRE: 43 15:58:01 -997.510595* 0.0011 FIRE: 44 15:58:01 -997.510598* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 384 Function evaluations: 694 Current VFE: 1.7207940032217266 Energy of Supercell: -1003.2455766576516 Unrelaxed Cell Volume: 2909.8526120846973 Current Relaxed Cell Volume: 2907.33179770558 Current Relaxation Volume: 2.5208143791173825 Current Cell: [[ 1.42724404e+01 0.00000000e+00 0.00000000e+00] [ 1.52496889e-05 1.42724369e+01 0.00000000e+00] [-3.58892128e-06 7.66416198e-06 1.42724400e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:05 -997.511800* 0.0036 FIRE: 1 15:58:05 -997.511802* 0.0033 FIRE: 2 15:58:05 -997.511805* 0.0028 FIRE: 3 15:58:05 -997.511809* 0.0021 FIRE: 4 15:58:05 -997.511812* 0.0014 FIRE: 5 15:58:05 -997.511815* 0.0014 FIRE: 6 15:58:05 -997.511818* 0.0012 FIRE: 7 15:58:05 -997.511820* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 171 Function evaluations: 356 Current VFE: 1.7207745224425253 Energy of Supercell: -1003.2455766576516 Unrelaxed Cell Volume: 2909.8526120846973 Current Relaxed Cell Volume: 2907.3142466055774 Current Relaxation Volume: 2.538365479119875 Current Cell: [[ 1.42724114e+01 0.00000000e+00 0.00000000e+00] [ 1.50709883e-05 1.42724102e+01 0.00000000e+00] [-3.69908721e-06 7.68506687e-06 1.42724096e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:07 -997.511820* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720775 Iterations: 185 Function evaluations: 390 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:09 -997.511820* 0.0009 FIRE: 1 15:58:09 -997.511820* 0.0008 FIRE: 2 15:58:09 -997.511821* 0.0007 FIRE: 3 15:58:09 -997.511821* 0.0005 FIRE: 4 15:58:09 -997.511821* 0.0003 FIRE: 5 15:58:09 -997.511822* 0.0005 FIRE: 6 15:58:09 -997.511822* 0.0006 FIRE: 7 15:58:09 -997.511822* 0.0006 FIRE: 8 15:58:09 -997.511822* 0.0005 FIRE: 9 15:58:09 -997.511822* 0.0002 FIRE: 10 15:58:09 -997.511822* 0.0002 FIRE: 11 15:58:09 -997.511822* 0.0002 FIRE: 12 15:58:09 -997.511822* 0.0002 FIRE: 13 15:58:09 -997.511822* 0.0001 FIRE: 14 15:58:09 -997.511822* 0.0001 FIRE: 15 15:58:10 -997.511822* 0.0001 FIRE: 16 15:58:10 -997.511822* 0.0001 FIRE: 17 15:58:10 -997.511822* 0.0001 FIRE: 18 15:58:10 -997.511822* 0.0001 FIRE: 19 15:58:10 -997.511822* 0.0001 FIRE: 20 15:58:10 -997.511822* 0.0001 Optimization terminated successfully. Current function value: 1.720772 Iterations: 248 Function evaluations: 527 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7207722104005825 Vacancy Formation Energy (unrelaxed): 1.8368584918495117 Unrelaxed Cell Volume: 2909.8526120846973 Relaxed Cell Volume: 2907.3142466055774 Relaxation Volume: 2.538365479119875 Relaxed Cell Vector: [14.27240730068765, 3.2368054739535464e-06, 14.272406549861214, -4.4565514506165245e-06, 1.075455860498902e-05, 14.272407226550666] Unrelaxed Cell Vector: [14.27656292915344, 0.0, 14.27656292915344, 0.0, 0.0, 14.27656292915344] Relaxed Cell: [[ 1.42724073e+01 0.00000000e+00 0.00000000e+00] [ 3.23680547e-06 1.42724065e+01 0.00000000e+00] [-4.45655145e-06 1.07545586e-05 1.42724072e+01]] Unrelaxed Cell: [[14.27656293 0. 0. ] [ 0. 14.27656293 0. ] [ 0. 0. 14.27656293]] Supercell Size: 6 Unrelaxed Cell: [[17.13187551 0. 0. ] [ 0. 17.13187551 0. ] [ 0. 0. 17.13187551]] Unrelaxed Cell Vector: [17.131875514984127, 0.0, 17.131875514984127, 0.0, 0.0, 17.131875514984127] Unrelaxed Cell Energy: -1733.6083564638616 Energy of Unrelaxed Cell With Vacancy: -1733.6083564638616 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:13 -1727.758516* 0.3512 FIRE: 1 15:58:13 -1727.769529* 0.3266 FIRE: 2 15:58:13 -1727.788677* 0.2800 FIRE: 3 15:58:13 -1727.811285* 0.2167 FIRE: 4 15:58:13 -1727.832563* 0.1437 FIRE: 5 15:58:13 -1727.849190* 0.0886 FIRE: 6 15:58:13 -1727.860029* 0.0826 FIRE: 7 15:58:13 -1727.865403* 0.0622 FIRE: 8 15:58:13 -1727.866093* 0.0751 FIRE: 9 15:58:13 -1727.866407* 0.0732 FIRE: 10 15:58:13 -1727.867005* 0.0695 FIRE: 11 15:58:13 -1727.867830* 0.0640 FIRE: 12 15:58:13 -1727.868804* 0.0569 FIRE: 13 15:58:13 -1727.869837* 0.0484 FIRE: 14 15:58:13 -1727.870835* 0.0388 FIRE: 15 15:58:13 -1727.871715* 0.0283 FIRE: 16 15:58:13 -1727.872469* 0.0161 FIRE: 17 15:58:13 -1727.872982* 0.0088 FIRE: 18 15:58:13 -1727.873175* 0.0103 FIRE: 19 15:58:13 -1727.873183* 0.0102 FIRE: 20 15:58:13 -1727.873200* 0.0099 FIRE: 21 15:58:13 -1727.873225* 0.0094 FIRE: 22 15:58:13 -1727.873256* 0.0088 FIRE: 23 15:58:13 -1727.873292* 0.0081 FIRE: 24 15:58:13 -1727.873332* 0.0072 FIRE: 25 15:58:13 -1727.873374* 0.0063 FIRE: 26 15:58:13 -1727.873421* 0.0052 FIRE: 27 15:58:13 -1727.873470* 0.0045 FIRE: 28 15:58:13 -1727.873521* 0.0037 FIRE: 29 15:58:13 -1727.873568* 0.0029 FIRE: 30 15:58:13 -1727.873610* 0.0038 FIRE: 31 15:58:13 -1727.873644* 0.0046 FIRE: 32 15:58:13 -1727.873673* 0.0050 FIRE: 33 15:58:13 -1727.873698* 0.0054 FIRE: 34 15:58:13 -1727.873723* 0.0051 FIRE: 35 15:58:13 -1727.873745* 0.0039 FIRE: 36 15:58:13 -1727.873758* 0.0019 FIRE: 37 15:58:13 -1727.873754* 0.0021 FIRE: 38 15:58:13 -1727.873755* 0.0021 FIRE: 39 15:58:13 -1727.873757* 0.0020 FIRE: 40 15:58:13 -1727.873760* 0.0018 FIRE: 41 15:58:13 -1727.873764* 0.0016 FIRE: 42 15:58:13 -1727.873768* 0.0014 FIRE: 43 15:58:13 -1727.873771* 0.0013 FIRE: 44 15:58:13 -1727.873775* 0.0011 FIRE: 45 15:58:13 -1727.873778* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 220 Function evaluations: 451 Current VFE: 1.720892142841194 Energy of Supercell: -1733.6083564638616 Unrelaxed Cell Volume: 5028.225313682361 Current Relaxed Cell Volume: 5025.694351977606 Current Relaxation Volume: 2.5309617047551 Current Cell: [[1.71290045e+01 0.00000000e+00 0.00000000e+00] [7.35562420e-05 1.71289969e+01 0.00000000e+00] [5.05326296e-05 1.27384334e-05 1.71290003e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:18 -1727.874482* 0.0020 FIRE: 1 15:58:18 -1727.874483* 0.0019 FIRE: 2 15:58:18 -1727.874485* 0.0017 FIRE: 3 15:58:18 -1727.874487* 0.0014 FIRE: 4 15:58:18 -1727.874489* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 245 Function evaluations: 464 Current VFE: 1.720885468321967 Energy of Supercell: -1733.6083564638616 Unrelaxed Cell Volume: 5028.225313682361 Current Relaxed Cell Volume: 5025.690347014405 Current Relaxation Volume: 2.534966667955814 Current Cell: [[ 1.71289967e+01 0.00000000e+00 0.00000000e+00] [ 3.78866730e-06 1.71289955e+01 0.00000000e+00] [-2.34964845e-07 2.24793698e-05 1.71289959e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:22 -1727.874489* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720885 Iterations: 189 Function evaluations: 394 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:26 -1727.874489* 0.0010 FIRE: 1 15:58:26 -1727.874489* 0.0009 FIRE: 2 15:58:26 -1727.874490* 0.0008 FIRE: 3 15:58:26 -1727.874490* 0.0007 FIRE: 4 15:58:26 -1727.874491* 0.0005 FIRE: 5 15:58:26 -1727.874492* 0.0003 FIRE: 6 15:58:26 -1727.874492* 0.0002 FIRE: 7 15:58:26 -1727.874493* 0.0001 FIRE: 8 15:58:26 -1727.874493* 0.0003 FIRE: 9 15:58:26 -1727.874493* 0.0003 FIRE: 10 15:58:26 -1727.874493* 0.0002 FIRE: 11 15:58:26 -1727.874493* 0.0002 FIRE: 12 15:58:26 -1727.874493* 0.0002 FIRE: 13 15:58:26 -1727.874493* 0.0002 FIRE: 14 15:58:26 -1727.874493* 0.0002 FIRE: 15 15:58:26 -1727.874493* 0.0002 FIRE: 16 15:58:26 -1727.874493* 0.0001 FIRE: 17 15:58:26 -1727.874493* 0.0001 FIRE: 18 15:58:26 -1727.874493* 0.0001 FIRE: 19 15:58:26 -1727.874493* 0.0000 FIRE: 20 15:58:26 -1727.874493* 0.0000 Optimization terminated successfully. Current function value: 1.720881 Iterations: 235 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7208813141189694 Vacancy Formation Energy (unrelaxed): 1.8368584918302986 Unrelaxed Cell Volume: 5028.225313682361 Relaxed Cell Volume: 5025.690347014405 Relaxation Volume: 2.534966667955814 Relaxed Cell Vector: [17.128992203808515, 4.582030659935422e-06, 17.1289925938366, -3.421078481079e-07, -4.6768181677242024e-08, 17.128992436370602] Unrelaxed Cell Vector: [17.131875514984127, 0.0, 17.131875514984127, 0.0, 0.0, 17.131875514984127] Relaxed Cell: [[ 1.71289922e+01 0.00000000e+00 0.00000000e+00] [ 4.58203066e-06 1.71289926e+01 0.00000000e+00] [-3.42107848e-07 -4.67681817e-08 1.71289924e+01]] Unrelaxed Cell: [[17.13187551 0. 0. ] [ 0. 17.13187551 0. ] [ 0. 0. 17.13187551]] Supercell Size: 7 Unrelaxed Cell: [[19.9871881 0. 0. ] [ 0. 19.9871881 0. ] [ 0. 0. 19.9871881]] Unrelaxed Cell Vector: [19.987188100814816, 0.0, 19.987188100814816, 0.0, 0.0, 19.987188100814816] Unrelaxed Cell Energy: -2752.90586234706 Energy of Unrelaxed Cell With Vacancy: -2752.90586234706 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:31 -2747.056022* 0.3512 FIRE: 1 15:58:31 -2747.067034* 0.3266 FIRE: 2 15:58:31 -2747.086183* 0.2800 FIRE: 3 15:58:31 -2747.108791* 0.2167 FIRE: 4 15:58:31 -2747.130069* 0.1437 FIRE: 5 15:58:31 -2747.146696* 0.0886 FIRE: 6 15:58:31 -2747.157535* 0.0826 FIRE: 7 15:58:31 -2747.162909* 0.0622 FIRE: 8 15:58:31 -2747.163600* 0.0751 FIRE: 9 15:58:31 -2747.163914* 0.0732 FIRE: 10 15:58:31 -2747.164512* 0.0695 FIRE: 11 15:58:31 -2747.165337* 0.0640 FIRE: 12 15:58:31 -2747.166312* 0.0569 FIRE: 13 15:58:31 -2747.167345* 0.0484 FIRE: 14 15:58:31 -2747.168344* 0.0388 FIRE: 15 15:58:31 -2747.169225* 0.0283 FIRE: 16 15:58:31 -2747.169982* 0.0161 FIRE: 17 15:58:31 -2747.170499* 0.0088 FIRE: 18 15:58:31 -2747.170699* 0.0103 FIRE: 19 15:58:31 -2747.170708* 0.0102 FIRE: 20 15:58:31 -2747.170726* 0.0099 FIRE: 21 15:58:31 -2747.170751* 0.0094 FIRE: 22 15:58:31 -2747.170783* 0.0088 FIRE: 23 15:58:31 -2747.170821* 0.0081 FIRE: 24 15:58:31 -2747.170863* 0.0072 FIRE: 25 15:58:31 -2747.170906* 0.0063 FIRE: 26 15:58:31 -2747.170956* 0.0053 FIRE: 27 15:58:31 -2747.171009* 0.0047 FIRE: 28 15:58:31 -2747.171064* 0.0040 FIRE: 29 15:58:31 -2747.171118* 0.0032 FIRE: 30 15:58:32 -2747.171169* 0.0039 FIRE: 31 15:58:32 -2747.171215* 0.0046 FIRE: 32 15:58:32 -2747.171258* 0.0051 FIRE: 33 15:58:32 -2747.171302* 0.0055 FIRE: 34 15:58:32 -2747.171348* 0.0052 FIRE: 35 15:58:32 -2747.171394* 0.0041 FIRE: 36 15:58:32 -2747.171431* 0.0021 FIRE: 37 15:58:32 -2747.171446* 0.0023 FIRE: 38 15:58:32 -2747.171447* 0.0022 FIRE: 39 15:58:32 -2747.171448* 0.0021 FIRE: 40 15:58:32 -2747.171451* 0.0019 FIRE: 41 15:58:32 -2747.171454* 0.0017 FIRE: 42 15:58:32 -2747.171457* 0.0015 FIRE: 43 15:58:32 -2747.171460* 0.0012 FIRE: 44 15:58:32 -2747.171462* 0.0010 FIRE: 45 15:58:32 -2747.171465* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720972 Iterations: 339 Function evaluations: 613 Current VFE: 1.7209723644455153 Energy of Supercell: -2752.90586234706 Unrelaxed Cell Volume: 7984.635567560417 Current Relaxed Cell Volume: 7982.107266890672 Current Relaxation Volume: 2.5283006697454766 Current Cell: [[ 1.99850783e+01 0.00000000e+00 0.00000000e+00] [ 1.91194191e-07 1.99850791e+01 0.00000000e+00] [-2.09143902e-07 1.77567680e-06 1.99850774e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:39 -2747.171908* 0.0016 FIRE: 1 15:58:39 -2747.171908* 0.0015 FIRE: 2 15:58:39 -2747.171909* 0.0014 FIRE: 3 15:58:39 -2747.171911* 0.0012 FIRE: 4 15:58:39 -2747.171912* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 133 Function evaluations: 318 Current VFE: 1.7209678157983035 Energy of Supercell: -2752.90586234706 Unrelaxed Cell Volume: 7984.635567560417 Current Relaxed Cell Volume: 7982.10393835219 Current Relaxation Volume: 2.5316292082270593 Current Cell: [[ 1.99850752e+01 0.00000000e+00 0.00000000e+00] [ 1.95824424e-07 1.99850760e+01 0.00000000e+00] [-2.06095030e-07 1.80402698e-06 1.99850752e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:43 -2747.171912* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 115 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:47 -2747.171912* 0.0009 FIRE: 1 15:58:47 -2747.171912* 0.0009 FIRE: 2 15:58:47 -2747.171913* 0.0008 FIRE: 3 15:58:47 -2747.171913* 0.0007 FIRE: 4 15:58:47 -2747.171914* 0.0006 FIRE: 5 15:58:47 -2747.171915* 0.0004 FIRE: 6 15:58:47 -2747.171915* 0.0002 FIRE: 7 15:58:47 -2747.171915* 0.0001 FIRE: 8 15:58:47 -2747.171916* 0.0001 FIRE: 9 15:58:47 -2747.171916* 0.0002 FIRE: 10 15:58:47 -2747.171916* 0.0002 FIRE: 11 15:58:47 -2747.171916* 0.0002 FIRE: 12 15:58:47 -2747.171916* 0.0002 FIRE: 13 15:58:47 -2747.171916* 0.0002 FIRE: 14 15:58:47 -2747.171916* 0.0002 FIRE: 15 15:58:47 -2747.171916* 0.0002 FIRE: 16 15:58:47 -2747.171916* 0.0001 FIRE: 17 15:58:47 -2747.171916* 0.0001 FIRE: 18 15:58:47 -2747.171916* 0.0001 FIRE: 19 15:58:47 -2747.171916* 0.0001 FIRE: 20 15:58:47 -2747.171916* 0.0000 Optimization terminated successfully. Current function value: 1.720964 Iterations: 186 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.720964088634446 Vacancy Formation Energy (unrelaxed): 1.8368584918425768 Unrelaxed Cell Volume: 7984.635567560417 Relaxed Cell Volume: 7982.10393835219 Relaxation Volume: 2.5316292082270593 Relaxed Cell Vector: [19.98507118062166, 1.9139934198014214e-07, 19.985071371751026, -2.0856580799015981e-07, 1.859171473458878e-06, 19.985072659300712] Unrelaxed Cell Vector: [19.987188100814816, 0.0, 19.987188100814816, 0.0, 0.0, 19.987188100814816] Relaxed Cell: [[ 1.99850712e+01 0.00000000e+00 0.00000000e+00] [ 1.91399342e-07 1.99850714e+01 0.00000000e+00] [-2.08565808e-07 1.85917147e-06 1.99850727e+01]] Unrelaxed Cell: [[19.9871881 0. 0. ] [ 0. 19.9871881 0. ] [ 0. 0. 19.9871881]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8368584918495117, 1.8368584918302986, 1.8368584918425768] Formation Energy By Size: [1.7207722104005825, 1.7208813141189694, 1.720964088634446] Relaxation Volume By Size: [2.538365479119875, 2.534966667955814, 2.5316292082270593] [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: [1.83685849 1.83685849] Fitting Results: (array([1.83685849e+00, 5.70053297e-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([ 1.72103118, -0.03237143]), 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: [2.53836548 2.53496667] Fitting Results: (array([2.53029797, 1.00843848]), 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: [1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -7.16287279e-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 1.72096409] Fitting Results: (array([ 1.72110487, -0.04828818]), 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: [2.53496667 2.53162921] Fitting Results: (array([2.5259529 , 1.94697414]), 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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([1.83685849e+00, 1.96671658e-09]), array([1.37553359e-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 1.72096409] Fitting Results: (array([ 1.72106422, -0.03699149]), array([2.1061298e-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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([2.52835009, 1.28086159]), array([7.32281911e-07]), 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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -7.61513365e-08, 3.33018344e-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 1.72096409] Fitting Results: (array([ 1.72118212, -0.13365407, 0.41207391]), 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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([ 2.52139758, 6.98060051, -24.29806611]), 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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -3.86334511e-08, 7.80680381e-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 1.72096409] Fitting Results: (array([ 1.72116093, -0.08722977, 0.96600691]), 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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([ 2.52264755, 4.24317756, -56.96089678]), 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: [1.83685849 1.83685849 1.83685849] Fitting Results: (array([ 1.83685849e+00, -2.62506507e-08, 2.52985056e-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 1.72096409] Fitting Results: (array([ 1.72114712, -0.07190741, 3.13041442]), 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: [2.53836548 2.53496667 2.53162921] Fitting Results: (array([ 2.52346146, 3.33968948, -184.58585663]), 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: [[1.8368584918039075, 1.8368584918634598], [1.836858491830605], [1.8368584919258921], [1.8368584919087605], [1.836858491897606]] Formation Energy Fits By Size: [[1.7210311818640067, 1.7211048704875405], [1.7210642162950054], [1.7211821246896328], [1.7211609263813885], [1.7211471231386504]] Relaxation Volume Fits By Size: [[2.530297971301884, 2.52595289876713], [2.528350085835292], [2.521397580787145], [2.522647545605564], [2.523461458093533]] [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" 1.8368584918634598 "source-unit" "eV" "source-std-uncert-value" 3.727163858070456e-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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" 4.012982306629092 "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" 2.855312585830688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312585830688 "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" 1.7211048704875405 "source-unit" "eV" "source-std-uncert-value" 7.734405918588491e-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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" 4.012982306629092 "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" 2.855312585830688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312585830688 "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" 2.52595289876713 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006393244376485478 } "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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" ] } } ]