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_MendelevHanSon_2007_VFe__MO_249706810527_005 [2.855312779545784] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.2765639 0. 0. ] [ 0. 14.2765639 0. ] [ 0. 0. 14.2765639]] Unrelaxed Cell Vector: [14.27656389772892, 0.0, 14.27656389772892, 0.0, 0.0, 14.27656389772892] Unrelaxed Cell Energy: -1003.2455765580011 Energy of Unrelaxed Cell With Vacancy: -1003.2455765580011 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:45 -997.395736* 0.3512 FIRE: 1 15:53:45 -997.406748* 0.3266 FIRE: 2 15:53:45 -997.425897* 0.2801 FIRE: 3 15:53:45 -997.448504* 0.2167 FIRE: 4 15:53:45 -997.469782* 0.1437 FIRE: 5 15:53:45 -997.486409* 0.0886 FIRE: 6 15:53:45 -997.497245* 0.0826 FIRE: 7 15:53:45 -997.502617* 0.0621 FIRE: 8 15:53:45 -997.503303* 0.0751 FIRE: 9 15:53:45 -997.503617* 0.0732 FIRE: 10 15:53:45 -997.504213* 0.0695 FIRE: 11 15:53:45 -997.505036* 0.0640 FIRE: 12 15:53:45 -997.506007* 0.0569 FIRE: 13 15:53:45 -997.507035* 0.0484 FIRE: 14 15:53:45 -997.508025* 0.0388 FIRE: 15 15:53:45 -997.508894* 0.0283 FIRE: 16 15:53:45 -997.509630* 0.0161 FIRE: 17 15:53:45 -997.510113* 0.0086 FIRE: 18 15:53:45 -997.510257* 0.0104 FIRE: 19 15:53:45 -997.510264* 0.0102 FIRE: 20 15:53:45 -997.510278* 0.0099 FIRE: 21 15:53:45 -997.510298* 0.0094 FIRE: 22 15:53:45 -997.510324* 0.0088 FIRE: 23 15:53:45 -997.510353* 0.0081 FIRE: 24 15:53:45 -997.510384* 0.0072 FIRE: 25 15:53:45 -997.510417* 0.0063 FIRE: 26 15:53:45 -997.510451* 0.0051 FIRE: 27 15:53:45 -997.510486* 0.0038 FIRE: 28 15:53:45 -997.510518* 0.0030 FIRE: 29 15:53:45 -997.510544* 0.0025 FIRE: 30 15:53:45 -997.510560* 0.0034 FIRE: 31 15:53:45 -997.510566* 0.0040 FIRE: 32 15:53:45 -997.510566* 0.0040 FIRE: 33 15:53:45 -997.510567* 0.0039 FIRE: 34 15:53:45 -997.510569* 0.0038 FIRE: 35 15:53:45 -997.510571* 0.0037 FIRE: 36 15:53:45 -997.510573* 0.0035 FIRE: 37 15:53:45 -997.510576* 0.0033 FIRE: 38 15:53:45 -997.510578* 0.0031 FIRE: 39 15:53:45 -997.510582* 0.0028 FIRE: 40 15:53:45 -997.510585* 0.0024 FIRE: 41 15:53:45 -997.510588* 0.0020 FIRE: 42 15:53:45 -997.510592* 0.0016 FIRE: 43 15:53:45 -997.510595* 0.0011 FIRE: 44 15:53:45 -997.510597* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720794 Iterations: 250 Function evaluations: 501 Current VFE: 1.7207940030824602 Energy of Supercell: -1003.2455765580011 Unrelaxed Cell Volume: 2909.8532043306263 Current Relaxed Cell Volume: 2907.331459881474 Current Relaxation Volume: 2.5217444491522656 Current Cell: [[1.42724381e+01 0.00000000e+00 0.00000000e+00] [6.22610642e-05 1.42724384e+01 0.00000000e+00] [5.02058988e-05 2.91766917e-05 1.42724391e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:48 -997.511800* 0.0036 FIRE: 1 15:53:48 -997.511802* 0.0033 FIRE: 2 15:53:48 -997.511805* 0.0028 FIRE: 3 15:53:48 -997.511809* 0.0021 FIRE: 4 15:53:48 -997.511812* 0.0014 FIRE: 5 15:53:48 -997.511815* 0.0014 FIRE: 6 15:53:48 -997.511818* 0.0012 FIRE: 7 15:53:48 -997.511820* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720774 Iterations: 295 Function evaluations: 546 Current VFE: 1.7207744994167342 Energy of Supercell: -1003.2455765580011 Unrelaxed Cell Volume: 2909.8532043306263 Current Relaxed Cell Volume: 2907.314281819547 Current Relaxation Volume: 2.538922511079363 Current Cell: [[1.42724105e+01 0.00000000e+00 0.00000000e+00] [8.31868726e-06 1.42724105e+01 0.00000000e+00] [6.75832635e-06 4.57439881e-05 1.42724104e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:50 -997.511820* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720774 Iterations: 183 Function evaluations: 383 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:52 -997.511820* 0.0009 FIRE: 1 15:53:52 -997.511820* 0.0008 FIRE: 2 15:53:52 -997.511820* 0.0007 FIRE: 3 15:53:52 -997.511821* 0.0005 FIRE: 4 15:53:52 -997.511821* 0.0003 FIRE: 5 15:53:52 -997.511821* 0.0005 FIRE: 6 15:53:52 -997.511822* 0.0006 FIRE: 7 15:53:52 -997.511822* 0.0006 FIRE: 8 15:53:52 -997.511822* 0.0005 FIRE: 9 15:53:52 -997.511822* 0.0002 FIRE: 10 15:53:52 -997.511822* 0.0002 FIRE: 11 15:53:52 -997.511822* 0.0002 FIRE: 12 15:53:52 -997.511822* 0.0002 FIRE: 13 15:53:52 -997.511822* 0.0001 FIRE: 14 15:53:52 -997.511822* 0.0001 FIRE: 15 15:53:52 -997.511822* 0.0001 FIRE: 16 15:53:52 -997.511822* 0.0001 FIRE: 17 15:53:52 -997.511822* 0.0001 FIRE: 18 15:53:52 -997.511822* 0.0001 FIRE: 19 15:53:52 -997.511822* 0.0001 FIRE: 20 15:53:52 -997.511822* 0.0001 Optimization terminated successfully. Current function value: 1.720772 Iterations: 241 Function evaluations: 515 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7207721778896712 Vacancy Formation Energy (unrelaxed): 1.8368587486188517 Unrelaxed Cell Volume: 2909.8532043306263 Relaxed Cell Volume: 2907.314281819547 Relaxation Volume: 2.538922511079363 Relaxed Cell Vector: [14.272406389564981, 6.9616209987276755e-06, 14.272406439957226, 9.839104206039595e-06, 9.219058893885436e-07, 14.272406854251274] Unrelaxed Cell Vector: [14.27656389772892, 0.0, 14.27656389772892, 0.0, 0.0, 14.27656389772892] Relaxed Cell: [[1.42724064e+01 0.00000000e+00 0.00000000e+00] [6.96162100e-06 1.42724064e+01 0.00000000e+00] [9.83910421e-06 9.21905889e-07 1.42724069e+01]] Unrelaxed Cell: [[14.2765639 0. 0. ] [ 0. 14.2765639 0. ] [ 0. 0. 14.2765639]] Supercell Size: 6 Unrelaxed Cell: [[17.13187668 0. 0. ] [ 0. 17.13187668 0. ] [ 0. 0. 17.13187668]] Unrelaxed Cell Vector: [17.131876677274704, 0.0, 17.131876677274704, 0.0, 0.0, 17.131876677274704] Unrelaxed Cell Energy: -1733.608356292926 Energy of Unrelaxed Cell With Vacancy: -1733.608356292926 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:54 -1727.758515* 0.3512 FIRE: 1 15:53:54 -1727.769528* 0.3266 FIRE: 2 15:53:54 -1727.788676* 0.2801 FIRE: 3 15:53:54 -1727.811284* 0.2167 FIRE: 4 15:53:54 -1727.832562* 0.1437 FIRE: 5 15:53:54 -1727.849190* 0.0886 FIRE: 6 15:53:54 -1727.860028* 0.0826 FIRE: 7 15:53:54 -1727.865403* 0.0622 FIRE: 8 15:53:54 -1727.866092* 0.0751 FIRE: 9 15:53:54 -1727.866406* 0.0732 FIRE: 10 15:53:54 -1727.867004* 0.0695 FIRE: 11 15:53:54 -1727.867829* 0.0640 FIRE: 12 15:53:54 -1727.868803* 0.0569 FIRE: 13 15:53:54 -1727.869836* 0.0484 FIRE: 14 15:53:54 -1727.870834* 0.0388 FIRE: 15 15:53:54 -1727.871714* 0.0283 FIRE: 16 15:53:54 -1727.872469* 0.0161 FIRE: 17 15:53:54 -1727.872981* 0.0088 FIRE: 18 15:53:54 -1727.873174* 0.0103 FIRE: 19 15:53:54 -1727.873183* 0.0102 FIRE: 20 15:53:54 -1727.873200* 0.0099 FIRE: 21 15:53:54 -1727.873224* 0.0094 FIRE: 22 15:53:54 -1727.873255* 0.0088 FIRE: 23 15:53:54 -1727.873292* 0.0081 FIRE: 24 15:53:54 -1727.873332* 0.0072 FIRE: 25 15:53:54 -1727.873373* 0.0063 FIRE: 26 15:53:54 -1727.873420* 0.0052 FIRE: 27 15:53:54 -1727.873470* 0.0045 FIRE: 28 15:53:54 -1727.873520* 0.0037 FIRE: 29 15:53:54 -1727.873567* 0.0029 FIRE: 30 15:53:54 -1727.873609* 0.0038 FIRE: 31 15:53:54 -1727.873644* 0.0046 FIRE: 32 15:53:54 -1727.873672* 0.0050 FIRE: 33 15:53:54 -1727.873698* 0.0054 FIRE: 34 15:53:54 -1727.873722* 0.0051 FIRE: 35 15:53:54 -1727.873744* 0.0039 FIRE: 36 15:53:54 -1727.873757* 0.0019 FIRE: 37 15:53:54 -1727.873753* 0.0021 FIRE: 38 15:53:54 -1727.873754* 0.0021 FIRE: 39 15:53:54 -1727.873756* 0.0020 FIRE: 40 15:53:54 -1727.873759* 0.0018 FIRE: 41 15:53:54 -1727.873763* 0.0016 FIRE: 42 15:53:54 -1727.873767* 0.0014 FIRE: 43 15:53:54 -1727.873771* 0.0013 FIRE: 44 15:53:54 -1727.873774* 0.0011 FIRE: 45 15:53:54 -1727.873777* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720892 Iterations: 399 Function evaluations: 706 Current VFE: 1.7208922202480608 Energy of Supercell: -1733.608356292926 Unrelaxed Cell Volume: 5028.226337083326 Current Relaxed Cell Volume: 5025.693711719587 Current Relaxation Volume: 2.5326253637394984 Current Cell: [[ 1.71290011e+01 0.00000000e+00 0.00000000e+00] [-4.25880088e-07 1.71289989e+01 0.00000000e+00] [ 5.85261556e-07 4.45667316e-07 1.71289995e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:59 -1727.874482* 0.0020 FIRE: 1 15:53:59 -1727.874483* 0.0019 FIRE: 2 15:53:59 -1727.874484* 0.0017 FIRE: 3 15:53:59 -1727.874486* 0.0013 FIRE: 4 15:53:59 -1727.874488* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 143 Function evaluations: 320 Current VFE: 1.720885603961733 Energy of Supercell: -1733.608356292926 Unrelaxed Cell Volume: 5028.226337083326 Current Relaxed Cell Volume: 5025.690395459592 Current Relaxation Volume: 2.5359416237342884 Current Cell: [[ 1.71289964e+01 0.00000000e+00 0.00000000e+00] [-4.24052854e-07 1.71289956e+01 0.00000000e+00] [ 5.83804576e-07 4.59478968e-07 1.71289963e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:01 -1727.874488* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720886 Iterations: 138 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:02 -1727.874488* 0.0009 FIRE: 1 15:54:02 -1727.874489* 0.0009 FIRE: 2 15:54:02 -1727.874489* 0.0008 FIRE: 3 15:54:02 -1727.874490* 0.0007 FIRE: 4 15:54:02 -1727.874491* 0.0005 FIRE: 5 15:54:02 -1727.874492* 0.0003 FIRE: 6 15:54:02 -1727.874492* 0.0002 FIRE: 7 15:54:02 -1727.874492* 0.0001 FIRE: 8 15:54:02 -1727.874492* 0.0003 FIRE: 9 15:54:02 -1727.874492* 0.0003 FIRE: 10 15:54:02 -1727.874492* 0.0002 FIRE: 11 15:54:02 -1727.874492* 0.0002 FIRE: 12 15:54:02 -1727.874492* 0.0002 FIRE: 13 15:54:02 -1727.874492* 0.0002 FIRE: 14 15:54:02 -1727.874492* 0.0002 FIRE: 15 15:54:02 -1727.874492* 0.0002 FIRE: 16 15:54:02 -1727.874492* 0.0001 FIRE: 17 15:54:02 -1727.874492* 0.0001 FIRE: 18 15:54:02 -1727.874493* 0.0001 FIRE: 19 15:54:02 -1727.874493* 0.0000 FIRE: 20 15:54:02 -1727.874493* 0.0000 Optimization terminated successfully. Current function value: 1.720881 Iterations: 210 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7208814616667496 Vacancy Formation Energy (unrelaxed): 1.8368587486424985 Unrelaxed Cell Volume: 5028.226337083326 Relaxed Cell Volume: 5025.690395459592 Relaxation Volume: 2.5359416237342884 Relaxed Cell Vector: [17.128991869861956, -4.1751975579005273e-07, 17.128992837165313, 5.957347748724043e-07, 4.7253748189988144e-07, 17.128992464692125] Unrelaxed Cell Vector: [17.131876677274704, 0.0, 17.131876677274704, 0.0, 0.0, 17.131876677274704] Relaxed Cell: [[ 1.71289919e+01 0.00000000e+00 0.00000000e+00] [-4.17519756e-07 1.71289928e+01 0.00000000e+00] [ 5.95734775e-07 4.72537482e-07 1.71289925e+01]] Unrelaxed Cell: [[17.13187668 0. 0. ] [ 0. 17.13187668 0. ] [ 0. 0. 17.13187668]] Supercell Size: 7 Unrelaxed Cell: [[19.98718946 0. 0. ] [ 0. 19.98718946 0. ] [ 0. 0. 19.98718946]] Unrelaxed Cell Vector: [19.987189456820488, 0.0, 19.987189456820488, 0.0, 0.0, 19.987189456820488] Unrelaxed Cell Energy: -2752.905862077161 Energy of Unrelaxed Cell With Vacancy: -2752.905862077161 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:05 -2747.056021* 0.3512 FIRE: 1 15:54:05 -2747.067034* 0.3266 FIRE: 2 15:54:05 -2747.086182* 0.2801 FIRE: 3 15:54:05 -2747.108790* 0.2167 FIRE: 4 15:54:05 -2747.130068* 0.1437 FIRE: 5 15:54:05 -2747.146695* 0.0886 FIRE: 6 15:54:05 -2747.157534* 0.0826 FIRE: 7 15:54:05 -2747.162909* 0.0622 FIRE: 8 15:54:05 -2747.163599* 0.0751 FIRE: 9 15:54:05 -2747.163913* 0.0732 FIRE: 10 15:54:05 -2747.164511* 0.0695 FIRE: 11 15:54:05 -2747.165337* 0.0640 FIRE: 12 15:54:05 -2747.166311* 0.0569 FIRE: 13 15:54:05 -2747.167344* 0.0484 FIRE: 14 15:54:05 -2747.168343* 0.0388 FIRE: 15 15:54:05 -2747.169224* 0.0283 FIRE: 16 15:54:05 -2747.169981* 0.0161 FIRE: 17 15:54:05 -2747.170498* 0.0088 FIRE: 18 15:54:05 -2747.170698* 0.0103 FIRE: 19 15:54:05 -2747.170707* 0.0102 FIRE: 20 15:54:05 -2747.170725* 0.0099 FIRE: 21 15:54:05 -2747.170750* 0.0094 FIRE: 22 15:54:05 -2747.170783* 0.0088 FIRE: 23 15:54:05 -2747.170820* 0.0081 FIRE: 24 15:54:05 -2747.170862* 0.0072 FIRE: 25 15:54:05 -2747.170906* 0.0063 FIRE: 26 15:54:05 -2747.170955* 0.0053 FIRE: 27 15:54:05 -2747.171009* 0.0047 FIRE: 28 15:54:05 -2747.171064* 0.0040 FIRE: 29 15:54:05 -2747.171118* 0.0032 FIRE: 30 15:54:05 -2747.171168* 0.0039 FIRE: 31 15:54:05 -2747.171214* 0.0046 FIRE: 32 15:54:05 -2747.171257* 0.0051 FIRE: 33 15:54:05 -2747.171301* 0.0055 FIRE: 34 15:54:05 -2747.171347* 0.0052 FIRE: 35 15:54:05 -2747.171393* 0.0041 FIRE: 36 15:54:05 -2747.171430* 0.0021 FIRE: 37 15:54:06 -2747.171445* 0.0023 FIRE: 38 15:54:06 -2747.171446* 0.0022 FIRE: 39 15:54:06 -2747.171448* 0.0021 FIRE: 40 15:54:06 -2747.171450* 0.0020 FIRE: 41 15:54:06 -2747.171453* 0.0017 FIRE: 42 15:54:06 -2747.171456* 0.0015 FIRE: 43 15:54:06 -2747.171459* 0.0012 FIRE: 44 15:54:06 -2747.171461* 0.0010 FIRE: 45 15:54:06 -2747.171464* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720973 Iterations: 347 Function evaluations: 632 Current VFE: 1.7209725898014767 Energy of Supercell: -2752.905862077161 Unrelaxed Cell Volume: 7984.637192683232 Current Relaxed Cell Volume: 7982.107677653785 Current Relaxation Volume: 2.529515029446884 Current Cell: [[ 1.99850791e+01 0.00000000e+00 0.00000000e+00] [-2.18104742e-07 1.99850790e+01 0.00000000e+00] [-3.21549558e-07 5.30524041e-07 1.99850777e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:11 -2747.171907* 0.0016 FIRE: 1 15:54:11 -2747.171908* 0.0015 FIRE: 2 15:54:11 -2747.171909* 0.0014 FIRE: 3 15:54:11 -2747.171910* 0.0012 FIRE: 4 15:54:11 -2747.171912* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 142 Function evaluations: 323 Current VFE: 1.7209680444843798 Energy of Supercell: -2752.905862077161 Unrelaxed Cell Volume: 7984.637192683232 Current Relaxed Cell Volume: 7982.104383395178 Current Relaxation Volume: 2.5328092880536133 Current Cell: [[ 1.99850751e+01 0.00000000e+00 0.00000000e+00] [-2.21518999e-07 1.99850776e+01 0.00000000e+00] [-3.09555861e-07 5.37289198e-07 1.99850748e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -2747.171912* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720968 Iterations: 138 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:17 -2747.171912* 0.0009 FIRE: 1 15:54:17 -2747.171912* 0.0009 FIRE: 2 15:54:17 -2747.171912* 0.0008 FIRE: 3 15:54:17 -2747.171913* 0.0007 FIRE: 4 15:54:17 -2747.171914* 0.0006 FIRE: 5 15:54:17 -2747.171914* 0.0004 FIRE: 6 15:54:17 -2747.171915* 0.0002 FIRE: 7 15:54:17 -2747.171915* 0.0001 FIRE: 8 15:54:17 -2747.171915* 0.0001 FIRE: 9 15:54:17 -2747.171915* 0.0002 FIRE: 10 15:54:17 -2747.171915* 0.0002 FIRE: 11 15:54:17 -2747.171915* 0.0002 FIRE: 12 15:54:17 -2747.171915* 0.0002 FIRE: 13 15:54:17 -2747.171915* 0.0002 FIRE: 14 15:54:17 -2747.171915* 0.0002 FIRE: 15 15:54:17 -2747.171915* 0.0002 FIRE: 16 15:54:17 -2747.171915* 0.0001 FIRE: 17 15:54:17 -2747.171915* 0.0001 FIRE: 18 15:54:17 -2747.171915* 0.0001 FIRE: 19 15:54:17 -2747.171915* 0.0001 FIRE: 20 15:54:17 -2747.171915* 0.0000 Optimization terminated successfully. Current function value: 1.720964 Iterations: 166 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7209643206565488 Vacancy Formation Energy (unrelaxed): 1.8368587486274919 Unrelaxed Cell Volume: 7984.637192683232 Relaxed Cell Volume: 7982.104383395178 Relaxation Volume: 2.5328092880536133 Relaxed Cell Vector: [19.98507258498788, -2.2822340846063493e-07, 19.98507305078349, -3.1923732219478885e-07, 5.27731948196106e-07, 19.98507092289081] Unrelaxed Cell Vector: [19.987189456820488, 0.0, 19.987189456820488, 0.0, 0.0, 19.987189456820488] Relaxed Cell: [[ 1.99850726e+01 0.00000000e+00 0.00000000e+00] [-2.28223408e-07 1.99850731e+01 0.00000000e+00] [-3.19237322e-07 5.27731948e-07 1.99850709e+01]] Unrelaxed Cell: [[19.98718946 0. 0. ] [ 0. 19.98718946 0. ] [ 0. 0. 19.98718946]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8368587486188517, 1.8368587486424985, 1.8368587486274919] Formation Energy By Size: [1.7207721778896712, 1.7208814616667496, 1.7209643206565488] Relaxation Volume By Size: [2.538922511079363, 2.5359416237342884, 2.5328092880536133] [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: [1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, -7.01609791e-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: [1.72077218 1.72088146] Fitting Results: (array([ 1.72103158, -0.03242486]), 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: [2.53892251 2.53594162] Fitting Results: (array([2.531847 , 0.8844391]), 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: [1.83685875 1.83685875] Fitting Results: (array([1.83685875e+00, 8.75405237e-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: [1.72088146 1.72096432] Fitting Results: (array([ 1.72110525, -0.04833746]), 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: [2.53594162 2.53280929] Fitting Results: (array([2.52748185, 1.82731091]), 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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, -2.43858949e-09]), array([2.06765559e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.7210646 , -0.03704371]), array([2.1050332e-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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([2.52989011, 1.15812084]), array([7.39063995e-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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, 9.33370169e-08, -4.08292739e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.72118248, -0.13368112, 0.41196662]), 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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([ 2.52290549, 6.88419321, -24.41032597]), 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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, 4.73387095e-08, -9.57142862e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.72116129, -0.08726891, 0.96575539]), 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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([ 2.52416123, 4.13412305, -57.22406267]), 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: [1.83685875 1.83685875 1.83685875] Fitting Results: (array([ 1.83685875e+00, 3.21569407e-08, -3.10168985e-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: [1.72077218 1.72088146 1.72096432] Fitting Results: (array([ 1.72114749, -0.07195054, 3.12959935]), 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: [2.53892251 2.53594162 2.53280929] Fitting Results: (array([ 2.5249789 , 3.22646075, -185.43866452]), 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: [[1.8368587486749803, 1.8368587486019698], [1.83685874864225], [1.836858748525423], [1.836858748546427], [1.8368587485601042]] Formation Energy Fits By Size: [[1.721031576745154, 1.7211052461825065], [1.721064602575035], [1.721182480270053], [1.7211612874811764], [1.721147487832365]] Relaxation Volume Fits By Size: [[2.531846998260286, 2.5274818509904184], [2.529890113338686], [2.5229054869171708], [2.5241612267168883], [2.5249788995742106]] [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" 1.8368587486019698 "source-unit" "eV" "source-std-uncert-value" 3.7238278317682086e-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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" 4.012982306233354 "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" 2.855312779545784 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312779545784 "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" 1.7211052461825065 "source-unit" "eV" "source-std-uncert-value" 7.73238072838172e-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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" 4.012982306233354 "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" 2.855312779545784 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312779545784 "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" 2.5274818509904184 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006343539818450182 } "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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" ] } } ]