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: W bcc MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 [3.1638794839382167] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.81939742 0. 0. ] [ 0. 15.81939742 0. ] [ 0. 0. 15.81939742]] Unrelaxed Cell Vector: [15.819397419691084, 0.0, 15.819397419691084, 0.0, 0.0, 15.819397419691084] Unrelaxed Cell Energy: -2165.0000001599856 Energy of Unrelaxed Cell With Vacancy: -2165.0000001599856 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:28 -2152.017282* 0.8446 FIRE: 1 18:33:28 -2152.098626* 0.7375 FIRE: 2 18:33:28 -2152.221464* 0.5364 FIRE: 3 18:33:28 -2152.327330* 0.2705 FIRE: 4 18:33:28 -2152.372252* 0.1257 FIRE: 5 18:33:28 -2152.356359* 0.2737 FIRE: 6 18:33:28 -2152.359087* 0.2611 FIRE: 7 18:33:28 -2152.364078* 0.2365 FIRE: 8 18:33:28 -2152.370494* 0.2013 FIRE: 9 18:33:28 -2152.377278* 0.1573 FIRE: 10 18:33:28 -2152.383351* 0.1144 FIRE: 11 18:33:28 -2152.387824* 0.0708 FIRE: 12 18:33:28 -2152.390190* 0.0316 FIRE: 13 18:33:28 -2152.390457* 0.0472 FIRE: 14 18:33:28 -2152.390500* 0.0463 FIRE: 15 18:33:28 -2152.390585* 0.0445 FIRE: 16 18:33:28 -2152.390704* 0.0420 FIRE: 17 18:33:28 -2152.390850* 0.0386 FIRE: 18 18:33:28 -2152.391012* 0.0346 FIRE: 19 18:33:28 -2152.391179* 0.0299 FIRE: 20 18:33:28 -2152.391340* 0.0246 FIRE: 21 18:33:28 -2152.391498* 0.0183 FIRE: 22 18:33:28 -2152.391633* 0.0109 FIRE: 23 18:33:28 -2152.391722* 0.0049 FIRE: 24 18:33:28 -2152.391745* 0.0064 FIRE: 25 18:33:28 -2152.391745* 0.0063 FIRE: 26 18:33:28 -2152.391747* 0.0062 FIRE: 27 18:33:28 -2152.391749* 0.0060 FIRE: 28 18:33:28 -2152.391752* 0.0058 FIRE: 29 18:33:28 -2152.391755* 0.0056 FIRE: 30 18:33:28 -2152.391759* 0.0053 FIRE: 31 18:33:28 -2152.391763* 0.0049 FIRE: 32 18:33:28 -2152.391767* 0.0045 FIRE: 33 18:33:28 -2152.391773* 0.0040 FIRE: 34 18:33:28 -2152.391778* 0.0033 FIRE: 35 18:33:28 -2152.391784* 0.0026 FIRE: 36 18:33:28 -2152.391790* 0.0021 FIRE: 37 18:33:28 -2152.391795* 0.0017 FIRE: 38 18:33:28 -2152.391799* 0.0021 FIRE: 39 18:33:28 -2152.391802* 0.0028 FIRE: 40 18:33:28 -2152.391804* 0.0033 FIRE: 41 18:33:28 -2152.391805* 0.0032 FIRE: 42 18:33:28 -2152.391806* 0.0027 FIRE: 43 18:33:28 -2152.391806* 0.0027 FIRE: 44 18:33:28 -2152.391806* 0.0025 FIRE: 45 18:33:28 -2152.391807* 0.0024 FIRE: 46 18:33:28 -2152.391807* 0.0022 FIRE: 47 18:33:28 -2152.391808* 0.0019 FIRE: 48 18:33:28 -2152.391808* 0.0016 FIRE: 49 18:33:28 -2152.391809* 0.0012 FIRE: 50 18:33:28 -2152.391809* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.940290 Iterations: 504 Function evaluations: 861 Current VFE: 3.940289928662878 Energy of Supercell: -2165.0000001599856 Unrelaxed Cell Volume: 3958.8569575723373 Current Relaxed Cell Volume: 3953.192319521728 Current Relaxation Volume: 5.664638050609028 Current Cell: [[1.58118487e+01 0.00000000e+00 0.00000000e+00] [9.82685068e-08 1.58118485e+01 0.00000000e+00] [7.26687124e-08 3.42112719e-07 1.58118486e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -2152.399710* 0.0076 FIRE: 1 18:33:34 -2152.399715* 0.0065 FIRE: 2 18:33:34 -2152.399722* 0.0044 FIRE: 3 18:33:34 -2152.399728* 0.0018 FIRE: 4 18:33:34 -2152.399729* 0.0013 FIRE: 5 18:33:34 -2152.399729* 0.0013 FIRE: 6 18:33:34 -2152.399729* 0.0011 FIRE: 7 18:33:34 -2152.399730* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.940270 Iterations: 145 Function evaluations: 331 Current VFE: 3.9402704486160474 Energy of Supercell: -2165.0000001599856 Unrelaxed Cell Volume: 3958.8569575723373 Current Relaxed Cell Volume: 3953.1786721245285 Current Relaxation Volume: 5.678285447808776 Current Cell: [[1.58118305e+01 0.00000000e+00 0.00000000e+00] [9.87036393e-08 1.58118304e+01 0.00000000e+00] [7.27864712e-08 3.50926262e-07 1.58118303e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -2152.399730* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.940270 Iterations: 120 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -2152.399730* 0.0010 FIRE: 1 18:33:36 -2152.399730* 0.0008 FIRE: 2 18:33:36 -2152.399730* 0.0005 FIRE: 3 18:33:36 -2152.399730* 0.0002 FIRE: 4 18:33:36 -2152.399730* 0.0005 FIRE: 5 18:33:36 -2152.399730* 0.0004 FIRE: 6 18:33:36 -2152.399730* 0.0004 FIRE: 7 18:33:36 -2152.399730* 0.0003 FIRE: 8 18:33:36 -2152.399731* 0.0003 FIRE: 9 18:33:36 -2152.399731* 0.0002 FIRE: 10 18:33:36 -2152.399731* 0.0001 FIRE: 11 18:33:36 -2152.399731* 0.0001 FIRE: 12 18:33:36 -2152.399731* 0.0001 FIRE: 13 18:33:36 -2152.399731* 0.0001 FIRE: 14 18:33:36 -2152.399731* 0.0001 FIRE: 15 18:33:36 -2152.399731* 0.0001 FIRE: 16 18:33:36 -2152.399731* 0.0001 FIRE: 17 18:33:36 -2152.399731* 0.0001 FIRE: 18 18:33:36 -2152.399731* 0.0001 FIRE: 19 18:33:36 -2152.399731* 0.0001 FIRE: 20 18:33:37 -2152.399731* 0.0001 Optimization terminated successfully. Current function value: 3.940270 Iterations: 152 Function evaluations: 387 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.940269600589545 Vacancy Formation Energy (unrelaxed): 4.322717722215657 Unrelaxed Cell Volume: 3958.8569575723373 Relaxed Cell Volume: 3953.1786721245285 Relaxation Volume: 5.678285447808776 Relaxed Cell Vector: [15.811830672080934, 9.991140245850821e-08, 15.811830798188907, 7.364467436466332e-08, 3.5226359951238726e-07, 15.811830768814145] Unrelaxed Cell Vector: [15.819397419691084, 0.0, 15.819397419691084, 0.0, 0.0, 15.819397419691084] Relaxed Cell: [[1.58118307e+01 0.00000000e+00 0.00000000e+00] [9.99114025e-08 1.58118308e+01 0.00000000e+00] [7.36446744e-08 3.52263600e-07 1.58118308e+01]] Unrelaxed Cell: [[15.81939742 0. 0. ] [ 0. 15.81939742 0. ] [ 0. 0. 15.81939742]] Supercell Size: 6 Unrelaxed Cell: [[18.9832769 0. 0. ] [ 0. 18.9832769 0. ] [ 0. 0. 18.9832769]] Unrelaxed Cell Vector: [18.9832769036293, 0.0, 18.9832769036293, 0.0, 0.0, 18.9832769036293] Unrelaxed Cell Energy: -3741.1200002764517 Energy of Unrelaxed Cell With Vacancy: -3741.1200002764517 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:38 -3728.137283* 0.8446 FIRE: 1 18:33:38 -3728.218626* 0.7375 FIRE: 2 18:33:38 -3728.341462* 0.5364 FIRE: 3 18:33:38 -3728.447331* 0.2705 FIRE: 4 18:33:38 -3728.492306* 0.1263 FIRE: 5 18:33:38 -3728.476644* 0.2742 FIRE: 6 18:33:38 -3728.479401* 0.2615 FIRE: 7 18:33:38 -3728.484450* 0.2369 FIRE: 8 18:33:38 -3728.490951* 0.2016 FIRE: 9 18:33:38 -3728.497843* 0.1576 FIRE: 10 18:33:38 -3728.504050* 0.1141 FIRE: 11 18:33:38 -3728.508683* 0.0704 FIRE: 12 18:33:38 -3728.511245* 0.0322 FIRE: 13 18:33:38 -3728.511777* 0.0465 FIRE: 14 18:33:38 -3728.511827* 0.0456 FIRE: 15 18:33:38 -3728.511923* 0.0439 FIRE: 16 18:33:38 -3728.512060* 0.0413 FIRE: 17 18:33:38 -3728.512229* 0.0379 FIRE: 18 18:33:38 -3728.512418* 0.0339 FIRE: 19 18:33:38 -3728.512616* 0.0291 FIRE: 20 18:33:38 -3728.512812* 0.0239 FIRE: 21 18:33:38 -3728.513011* 0.0175 FIRE: 22 18:33:38 -3728.513195* 0.0102 FIRE: 23 18:33:38 -3728.513340* 0.0078 FIRE: 24 18:33:38 -3728.513427* 0.0067 FIRE: 25 18:33:38 -3728.513451* 0.0145 FIRE: 26 18:33:38 -3728.513454* 0.0143 FIRE: 27 18:33:38 -3728.513460* 0.0140 FIRE: 28 18:33:38 -3728.513468* 0.0136 FIRE: 29 18:33:38 -3728.513479* 0.0130 FIRE: 30 18:33:38 -3728.513492* 0.0122 FIRE: 31 18:33:38 -3728.513506* 0.0114 FIRE: 32 18:33:38 -3728.513521* 0.0104 FIRE: 33 18:33:38 -3728.513539* 0.0092 FIRE: 34 18:33:38 -3728.513558* 0.0078 FIRE: 35 18:33:38 -3728.513578* 0.0061 FIRE: 36 18:33:38 -3728.513599* 0.0042 FIRE: 37 18:33:38 -3728.513619* 0.0034 FIRE: 38 18:33:38 -3728.513637* 0.0030 FIRE: 39 18:33:38 -3728.513654* 0.0035 FIRE: 40 18:33:38 -3728.513669* 0.0045 FIRE: 41 18:33:38 -3728.513685* 0.0049 FIRE: 42 18:33:38 -3728.513701* 0.0052 FIRE: 43 18:33:38 -3728.513716* 0.0044 FIRE: 44 18:33:38 -3728.513724* 0.0026 FIRE: 45 18:33:38 -3728.513720* 0.0016 FIRE: 46 18:33:38 -3728.513720* 0.0015 FIRE: 47 18:33:38 -3728.513721* 0.0014 FIRE: 48 18:33:38 -3728.513721* 0.0013 FIRE: 49 18:33:38 -3728.513722* 0.0011 FIRE: 50 18:33:38 -3728.513723* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.941699 Iterations: 548 Function evaluations: 938 Current VFE: 3.9416986415358224 Energy of Supercell: -3741.1200002764517 Unrelaxed Cell Volume: 6840.904822684992 Current Relaxed Cell Volume: 6835.243108509297 Current Relaxation Volume: 5.661714175695124 Current Cell: [[ 1.89780383e+01 0.00000000e+00 0.00000000e+00] [-3.24504207e-07 1.89780384e+01 0.00000000e+00] [ 4.10345215e-07 6.60992904e-07 1.89780385e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:44 -3728.518302* 0.0043 FIRE: 1 18:33:44 -3728.518304* 0.0037 FIRE: 2 18:33:44 -3728.518307* 0.0025 FIRE: 3 18:33:44 -3728.518310* 0.0011 FIRE: 4 18:33:44 -3728.518311* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.941689 Iterations: 149 Function evaluations: 340 Current VFE: 3.941689382014374 Energy of Supercell: -3741.1200002764517 Unrelaxed Cell Volume: 6840.904822684992 Current Relaxed Cell Volume: 6835.235042155927 Current Relaxation Volume: 5.669780529065065 Current Cell: [[ 1.89780311e+01 0.00000000e+00 0.00000000e+00] [-3.32719569e-07 1.89780309e+01 0.00000000e+00] [ 4.20954325e-07 6.63074510e-07 1.89780310e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:48 -3728.518311* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.941689 Iterations: 105 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:50 -3728.518311* 0.0009 FIRE: 1 18:33:50 -3728.518311* 0.0007 FIRE: 2 18:33:50 -3728.518311* 0.0003 FIRE: 3 18:33:50 -3728.518312* 0.0001 FIRE: 4 18:33:50 -3728.518312* 0.0004 FIRE: 5 18:33:50 -3728.518312* 0.0003 FIRE: 6 18:33:50 -3728.518312* 0.0003 FIRE: 7 18:33:50 -3728.518312* 0.0002 FIRE: 8 18:33:50 -3728.518312* 0.0002 FIRE: 9 18:33:50 -3728.518312* 0.0001 FIRE: 10 18:33:50 -3728.518312* 0.0001 FIRE: 11 18:33:50 -3728.518312* 0.0001 FIRE: 12 18:33:50 -3728.518312* 0.0002 FIRE: 13 18:33:50 -3728.518312* 0.0002 FIRE: 14 18:33:50 -3728.518312* 0.0002 FIRE: 15 18:33:50 -3728.518312* 0.0002 FIRE: 16 18:33:50 -3728.518312* 0.0001 FIRE: 17 18:33:50 -3728.518312* 0.0001 FIRE: 18 18:33:50 -3728.518312* 0.0001 FIRE: 19 18:33:50 -3728.518312* 0.0001 FIRE: 20 18:33:50 -3728.518312* 0.0000 Optimization terminated successfully. Current function value: 3.941689 Iterations: 162 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.9416885075652317 Vacancy Formation Energy (unrelaxed): 4.3227177222147475 Unrelaxed Cell Volume: 6840.904822684992 Relaxed Cell Volume: 6835.235042155927 Relaxation Volume: 5.669780529065065 Relaxed Cell Vector: [18.978032023256226, -3.310661228453236e-07, 18.978032132569012, 4.289804728273741e-07, 6.784194554828006e-07, 18.97803199700941] Unrelaxed Cell Vector: [18.9832769036293, 0.0, 18.9832769036293, 0.0, 0.0, 18.9832769036293] Relaxed Cell: [[ 1.89780320e+01 0.00000000e+00 0.00000000e+00] [-3.31066123e-07 1.89780321e+01 0.00000000e+00] [ 4.28980473e-07 6.78419455e-07 1.89780320e+01]] Unrelaxed Cell: [[18.9832769 0. 0. ] [ 0. 18.9832769 0. ] [ 0. 0. 18.9832769]] Supercell Size: 7 Unrelaxed Cell: [[22.14715639 0. 0. ] [ 0. 22.14715639 0. ] [ 0. 0. 22.14715639]] Unrelaxed Cell Vector: [22.147156387567517, 0.0, 22.147156387567517, 0.0, 0.0, 22.147156387567517] Unrelaxed Cell Energy: -5940.760000439021 Energy of Unrelaxed Cell With Vacancy: -5940.760000439021 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:53 -5927.777283* 0.8446 FIRE: 1 18:33:53 -5927.858627* 0.7375 FIRE: 2 18:33:53 -5927.981466* 0.5364 FIRE: 3 18:33:53 -5928.087339* 0.2705 FIRE: 4 18:33:53 -5928.132317* 0.1263 FIRE: 5 18:33:53 -5928.116681* 0.2743 FIRE: 6 18:33:53 -5928.119444* 0.2617 FIRE: 7 18:33:53 -5928.124507* 0.2370 FIRE: 8 18:33:53 -5928.131029* 0.2017 FIRE: 9 18:33:53 -5928.137951* 0.1577 FIRE: 10 18:33:53 -5928.144196* 0.1140 FIRE: 11 18:33:53 -5928.148880* 0.0703 FIRE: 12 18:33:53 -5928.151510* 0.0324 FIRE: 13 18:33:53 -5928.152142* 0.0463 FIRE: 14 18:33:53 -5928.152195* 0.0454 FIRE: 15 18:33:53 -5928.152296* 0.0436 FIRE: 16 18:33:53 -5928.152441* 0.0410 FIRE: 17 18:33:53 -5928.152620* 0.0377 FIRE: 18 18:33:53 -5928.152823* 0.0336 FIRE: 19 18:33:53 -5928.153036* 0.0288 FIRE: 20 18:33:53 -5928.153250* 0.0236 FIRE: 21 18:33:53 -5928.153471* 0.0173 FIRE: 22 18:33:53 -5928.153683* 0.0100 FIRE: 23 18:33:53 -5928.153865* 0.0083 FIRE: 24 18:33:53 -5928.153997* 0.0067 FIRE: 25 18:33:53 -5928.154076* 0.0146 FIRE: 26 18:33:53 -5928.154120* 0.0208 FIRE: 27 18:33:53 -5928.154163* 0.0244 FIRE: 28 18:33:53 -5928.154237* 0.0248 FIRE: 29 18:33:53 -5928.154351* 0.0214 FIRE: 30 18:33:53 -5928.154478* 0.0140 FIRE: 31 18:33:53 -5928.154558* 0.0058 FIRE: 32 18:33:53 -5928.154535* 0.0085 FIRE: 33 18:33:53 -5928.154542* 0.0082 FIRE: 34 18:33:53 -5928.154554* 0.0075 FIRE: 35 18:33:53 -5928.154571* 0.0065 FIRE: 36 18:33:53 -5928.154589* 0.0053 FIRE: 37 18:33:53 -5928.154606* 0.0039 FIRE: 38 18:33:53 -5928.154621* 0.0024 FIRE: 39 18:33:53 -5928.154632* 0.0015 FIRE: 40 18:33:53 -5928.154639* 0.0025 FIRE: 41 18:33:53 -5928.154643* 0.0035 FIRE: 42 18:33:53 -5928.154646* 0.0040 FIRE: 43 18:33:53 -5928.154648* 0.0036 FIRE: 44 18:33:53 -5928.154648* 0.0035 FIRE: 45 18:33:53 -5928.154649* 0.0033 FIRE: 46 18:33:53 -5928.154651* 0.0031 FIRE: 47 18:33:53 -5928.154653* 0.0027 FIRE: 48 18:33:53 -5928.154655* 0.0022 FIRE: 49 18:33:53 -5928.154656* 0.0017 FIRE: 50 18:33:53 -5928.154658* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.942456 Iterations: 499 Function evaluations: 863 Current VFE: 3.942456212801517 Energy of Supercell: -5940.760000439021 Unrelaxed Cell Volume: 10863.103491578484 Current Relaxed Cell Volume: 10857.442325565851 Current Relaxation Volume: 5.661166012632748 Current Cell: [[ 2.21433083e+01 0.00000000e+00 0.00000000e+00] [-3.02661702e-08 2.21433088e+01 0.00000000e+00] [-1.46945643e-07 -7.07440374e-08 2.21433084e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:02 -5928.157544* 0.0022 FIRE: 1 18:34:02 -5928.157546* 0.0017 FIRE: 2 18:34:02 -5928.157547* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.942453 Iterations: 110 Function evaluations: 284 Current VFE: 3.942452991946084 Energy of Supercell: -5940.760000439021 Unrelaxed Cell Volume: 10863.103491578484 Current Relaxed Cell Volume: 10857.441233774434 Current Relaxation Volume: 5.662257804049659 Current Cell: [[ 2.21433075e+01 0.00000000e+00 0.00000000e+00] [-3.05780106e-08 2.21433081e+01 0.00000000e+00] [-1.50789671e-07 -7.20085979e-08 2.21433076e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:05 -5928.157547* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.942453 Iterations: 119 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:08 -5928.157547* 0.0009 FIRE: 1 18:34:08 -5928.157548* 0.0008 FIRE: 2 18:34:08 -5928.157548* 0.0005 FIRE: 3 18:34:08 -5928.157549* 0.0002 FIRE: 4 18:34:08 -5928.157549* 0.0004 FIRE: 5 18:34:08 -5928.157549* 0.0005 FIRE: 6 18:34:08 -5928.157549* 0.0007 FIRE: 7 18:34:08 -5928.157549* 0.0006 FIRE: 8 18:34:08 -5928.157549* 0.0004 FIRE: 9 18:34:08 -5928.157549* 0.0004 FIRE: 10 18:34:08 -5928.157549* 0.0004 FIRE: 11 18:34:08 -5928.157550* 0.0003 FIRE: 12 18:34:08 -5928.157550* 0.0002 FIRE: 13 18:34:08 -5928.157550* 0.0002 FIRE: 14 18:34:08 -5928.157550* 0.0001 FIRE: 15 18:34:08 -5928.157550* 0.0001 FIRE: 16 18:34:08 -5928.157550* 0.0001 FIRE: 17 18:34:08 -5928.157550* 0.0001 FIRE: 18 18:34:08 -5928.157550* 0.0001 FIRE: 19 18:34:08 -5928.157550* 0.0001 FIRE: 20 18:34:08 -5928.157550* 0.0001 Optimization terminated successfully. Current function value: 3.942451 Iterations: 182 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.942450789704708 Vacancy Formation Energy (unrelaxed): 4.322717722215202 Unrelaxed Cell Volume: 10863.103491578484 Relaxed Cell Volume: 10857.441233774434 Relaxation Volume: 5.662257804049659 Relaxed Cell Vector: [22.143306929527096, -3.0458461903298367e-08, 22.14330642531283, -1.504801993725276e-07, -7.404699240535043e-08, 22.143307060021066] Unrelaxed Cell Vector: [22.147156387567517, 0.0, 22.147156387567517, 0.0, 0.0, 22.147156387567517] Relaxed Cell: [[ 2.21433069e+01 0.00000000e+00 0.00000000e+00] [-3.04584619e-08 2.21433064e+01 0.00000000e+00] [-1.50480199e-07 -7.40469924e-08 2.21433071e+01]] Unrelaxed Cell: [[22.14715639 0. 0. ] [ 0. 22.14715639 0. ] [ 0. 0. 22.14715639]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.322717722215657, 4.3227177222147475, 4.322717722215202] Formation Energy By Size: [3.940269600589545, 3.9416885075652317, 3.942450789704708] Relaxation Volume By Size: [5.678285447808776, 5.669780529065065, 5.662257804049659] [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: [4.32271772 4.32271772] Fitting Results: (array([4.32271772e+00, 2.69821256e-10]), 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: [3.9402696 3.94168851] Fitting Results: (array([ 3.94363756, -0.42099438]), 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: [5.67828545 5.66978053] Fitting Results: (array([5.65809795, 2.52343743]), 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: [4.32271772 4.32271772] Fitting Results: (array([ 4.32271772e+00, -2.65257657e-10]), 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: [3.94168851 3.94245079] Fitting Results: (array([ 3.94374727, -0.44469259]), 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: [5.66978053 5.6622578 ] Fitting Results: (array([5.64946325, 4.38853268]), 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: [4.32271772 4.32271772 4.32271772] Fitting Results: (array([4.32271772e+00, 1.14712092e-10]), array([2.38311989e-25]), 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: [3.9402696 3.94168851 3.94245079] Fitting Results: (array([ 3.94368674, -0.42787312]), array([4.66882922e-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: [5.67828545 5.66978053 5.6622578 ] Fitting Results: (array([5.65422703, 3.06480742]), array([2.89187007e-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: [4.32271772 4.32271772 4.32271772] Fitting Results: (array([ 4.32271772e+00, -3.13682534e-09, 1.38613491e-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: [3.9402696 3.94168851 3.94245079] Fitting Results: (array([ 3.94386229, -0.57179267, 0.61353106]), 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: [5.67828545 5.66978053 5.6622578 ] Fitting Results: (array([ 5.64041074, 14.39155439, -48.28607944]), 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: [4.32271772 4.32271772 4.32271772] Fitting Results: (array([ 4.32271772e+00, -1.57520413e-09, 3.24945562e-08]), 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: [3.9402696 3.94168851 3.94245079] Fitting Results: (array([ 3.94383073, -0.50267219, 1.4382741 ]), 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: [5.67828545 5.66978053 5.6622578 ] Fitting Results: (array([ 5.64289472, 8.95163907, -113.19495037]), 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: [4.32271772 4.32271772 4.32271772] Fitting Results: (array([ 4.32271772e+00, -1.05979010e-09, 1.05300932e-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: [3.9402696 3.94168851 3.94245079] Fitting Results: (array([ 3.94381018, -0.47985893, 4.66083 ]), 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: [5.67828545 5.66978053 5.6622578 ] Fitting Results: (array([ 5.64451216, 7.15619177, -366.81632598]), 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: [[4.3227177222135, 4.322717722215976], [4.322717722214609], [4.322717722218575], [4.3227177222178605], [4.322717722217399]] Formation Energy Fits By Size: [[3.943637555608758, 3.943747269563975], [3.943686740108474], [3.9438622922589603], [3.9438307303959492], [3.9438101789419675]] Relaxation Volume Fits By Size: [[5.658097948373155, 5.649463248117946], [5.654227033215589], [5.640410739785872], [5.642894719385815], [5.644512158522071]] [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" 4.322717722215976 "source-unit" "eV" "source-std-uncert-value" 2.2022413759274843e-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" 3.1638794839382167 "source-unit" "angstrom" } "host-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "host-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.660000000640043 "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" 3.1638794839382167 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.943747269563975 "source-unit" "eV" "source-std-uncert-value" 0.00011504377527190669 } "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" 3.1638794839382167 "source-unit" "angstrom" } "host-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "host-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.660000000640043 "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" 3.1638794839382167 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.649463248117946 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009156857061554117 } "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" 3.1638794839382167 "source-unit" "angstrom" } "host-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "host-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } } ]