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 EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 [3.165199972689152] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82599986 0. 0. ] [ 0. 15.82599986 0. ] [ 0. 0. 15.82599986]] Unrelaxed Cell Vector: [15.82599986344576, 0.0, 15.82599986344576, 0.0, 0.0, 15.82599986344576] Unrelaxed Cell Energy: -2225.000017369323 Energy of Unrelaxed Cell With Vacancy: -2225.000017369323 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:41 -2212.454072* 0.4068 FIRE: 1 18:32:41 -2212.474353* 0.3592 FIRE: 2 18:32:41 -2212.505362* 0.2563 FIRE: 3 18:32:41 -2212.530853* 0.0994 FIRE: 4 18:32:41 -2212.537161* 0.1018 FIRE: 5 18:32:41 -2212.537729* 0.0950 FIRE: 6 18:32:41 -2212.538714* 0.0819 FIRE: 7 18:32:41 -2212.539859* 0.0636 FIRE: 8 18:32:41 -2212.540877* 0.0416 FIRE: 9 18:32:41 -2212.541540* 0.0213 FIRE: 10 18:32:41 -2212.541762* 0.0188 FIRE: 11 18:32:41 -2212.541771* 0.0186 FIRE: 12 18:32:42 -2212.541789* 0.0181 FIRE: 13 18:32:42 -2212.541815* 0.0174 FIRE: 14 18:32:42 -2212.541846* 0.0165 FIRE: 15 18:32:42 -2212.541883* 0.0154 FIRE: 16 18:32:42 -2212.541921* 0.0142 FIRE: 17 18:32:42 -2212.541960* 0.0128 FIRE: 18 18:32:42 -2212.542002* 0.0111 FIRE: 19 18:32:42 -2212.542044* 0.0090 FIRE: 20 18:32:42 -2212.542083* 0.0068 FIRE: 21 18:32:42 -2212.542116* 0.0085 FIRE: 22 18:32:42 -2212.542143* 0.0098 FIRE: 23 18:32:42 -2212.542165* 0.0100 FIRE: 24 18:32:42 -2212.542182* 0.0090 FIRE: 25 18:32:42 -2212.542194* 0.0067 FIRE: 26 18:32:42 -2212.542197* 0.0041 FIRE: 27 18:32:42 -2212.542198* 0.0040 FIRE: 28 18:32:42 -2212.542199* 0.0038 FIRE: 29 18:32:42 -2212.542201* 0.0036 FIRE: 30 18:32:42 -2212.542204* 0.0033 FIRE: 31 18:32:42 -2212.542206* 0.0029 FIRE: 32 18:32:42 -2212.542209* 0.0025 FIRE: 33 18:32:42 -2212.542211* 0.0021 FIRE: 34 18:32:42 -2212.542213* 0.0015 FIRE: 35 18:32:42 -2212.542215* 0.0015 FIRE: 36 18:32:42 -2212.542216* 0.0017 FIRE: 37 18:32:42 -2212.542217* 0.0019 FIRE: 38 18:32:42 -2212.542217* 0.0021 FIRE: 39 18:32:42 -2212.542217* 0.0021 FIRE: 40 18:32:42 -2212.542217* 0.0020 FIRE: 41 18:32:42 -2212.542217* 0.0019 FIRE: 42 18:32:42 -2212.542218* 0.0018 FIRE: 43 18:32:42 -2212.542218* 0.0016 FIRE: 44 18:32:42 -2212.542218* 0.0014 FIRE: 45 18:32:42 -2212.542218* 0.0012 FIRE: 46 18:32:42 -2212.542218* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.557085 Iterations: 434 Function evaluations: 762 Current VFE: 3.5570849565147 Energy of Supercell: -2225.000017369323 Unrelaxed Cell Volume: 3963.8158773709415 Current Relaxed Cell Volume: 3962.1253800782365 Current Relaxation Volume: 1.690497292705004 Current Cell: [[ 1.58237493e+01 0.00000000e+00 0.00000000e+00] [ 1.13782402e-07 1.58237501e+01 0.00000000e+00] [-1.60873016e-07 9.02294426e-09 1.58237498e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:49 -2212.542932* 0.0033 FIRE: 1 18:32:49 -2212.542934* 0.0025 FIRE: 2 18:32:49 -2212.542935* 0.0012 FIRE: 3 18:32:49 -2212.542935* 0.0011 FIRE: 4 18:32:49 -2212.542935* 0.0011 FIRE: 5 18:32:49 -2212.542935* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.557082 Iterations: 147 Function evaluations: 326 Current VFE: 3.5570820209718477 Energy of Supercell: -2225.000017369323 Unrelaxed Cell Volume: 3963.8158773709415 Current Relaxed Cell Volume: 3962.1197212819657 Current Relaxation Volume: 1.6961560889758402 Current Cell: [[ 1.58237421e+01 0.00000000e+00 0.00000000e+00] [ 1.17007449e-07 1.58237421e+01 0.00000000e+00] [-1.58100335e-07 9.25341390e-09 1.58237423e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:51 -2212.542935* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.557082 Iterations: 124 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:54 -2212.542935* 0.0009 FIRE: 1 18:32:54 -2212.542935* 0.0007 FIRE: 2 18:32:54 -2212.542936* 0.0003 FIRE: 3 18:32:54 -2212.542936* 0.0004 FIRE: 4 18:32:54 -2212.542936* 0.0003 FIRE: 5 18:32:54 -2212.542936* 0.0003 FIRE: 6 18:32:54 -2212.542936* 0.0002 FIRE: 7 18:32:54 -2212.542936* 0.0002 FIRE: 8 18:32:54 -2212.542936* 0.0001 FIRE: 9 18:32:54 -2212.542936* 0.0001 FIRE: 10 18:32:54 -2212.542936* 0.0001 FIRE: 11 18:32:54 -2212.542936* 0.0002 FIRE: 12 18:32:54 -2212.542936* 0.0001 FIRE: 13 18:32:54 -2212.542936* 0.0001 FIRE: 14 18:32:54 -2212.542936* 0.0001 FIRE: 15 18:32:54 -2212.542936* 0.0001 FIRE: 16 18:32:54 -2212.542936* 0.0001 FIRE: 17 18:32:54 -2212.542936* 0.0001 FIRE: 18 18:32:54 -2212.542936* 0.0001 FIRE: 19 18:32:54 -2212.542936* 0.0000 FIRE: 20 18:32:54 -2212.542936* 0.0000 Optimization terminated successfully. Current function value: 3.557082 Iterations: 177 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.557081669789113 Vacancy Formation Energy (unrelaxed): 3.6459457746950648 Unrelaxed Cell Volume: 3963.8158773709415 Relaxed Cell Volume: 3962.1197212819657 Relaxation Volume: 1.6961560889758402 Relaxed Cell Vector: [15.823741994992737, 1.1471411655083234e-07, 15.82374181127351, -1.634413907644801e-07, 9.280435995862434e-09, 15.823741703759563] Unrelaxed Cell Vector: [15.82599986344576, 0.0, 15.82599986344576, 0.0, 0.0, 15.82599986344576] Relaxed Cell: [[ 1.58237420e+01 0.00000000e+00 0.00000000e+00] [ 1.14714117e-07 1.58237418e+01 0.00000000e+00] [-1.63441391e-07 9.28043600e-09 1.58237417e+01]] Unrelaxed Cell: [[15.82599986 0. 0. ] [ 0. 15.82599986 0. ] [ 0. 0. 15.82599986]] Supercell Size: 6 Unrelaxed Cell: [[18.99119984 0. 0. ] [ 0. 18.99119984 0. ] [ 0. 0. 18.99119984]] Unrelaxed Cell Vector: [18.991199836134914, 0.0, 18.991199836134914, 0.0, 0.0, 18.991199836134914] Unrelaxed Cell Energy: -3844.8000300138847 Energy of Unrelaxed Cell With Vacancy: -3844.8000300138847 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:59 -3832.254084* 0.4068 FIRE: 1 18:32:59 -3832.274366* 0.3592 FIRE: 2 18:32:59 -3832.305378* 0.2563 FIRE: 3 18:32:59 -3832.330888* 0.0994 FIRE: 4 18:32:59 -3832.337279* 0.1019 FIRE: 5 18:32:59 -3832.337857* 0.0951 FIRE: 6 18:32:59 -3832.338861* 0.0820 FIRE: 7 18:32:59 -3832.340032* 0.0637 FIRE: 8 18:32:59 -3832.341080* 0.0417 FIRE: 9 18:32:59 -3832.341773* 0.0215 FIRE: 10 18:32:59 -3832.342023* 0.0191 FIRE: 11 18:32:59 -3832.341952* 0.0310 FIRE: 12 18:32:59 -3832.341970* 0.0305 FIRE: 13 18:32:59 -3832.342006* 0.0295 FIRE: 14 18:32:59 -3832.342057* 0.0281 FIRE: 15 18:32:59 -3832.342118* 0.0262 FIRE: 16 18:32:59 -3832.342187* 0.0239 FIRE: 17 18:32:59 -3832.342258* 0.0213 FIRE: 18 18:32:59 -3832.342326* 0.0183 FIRE: 19 18:32:59 -3832.342394* 0.0148 FIRE: 20 18:32:59 -3832.342455* 0.0106 FIRE: 21 18:33:00 -3832.342500* 0.0059 FIRE: 22 18:33:00 -3832.342525* 0.0095 FIRE: 23 18:33:00 -3832.342533* 0.0133 FIRE: 24 18:33:00 -3832.342534* 0.0131 FIRE: 25 18:33:00 -3832.342537* 0.0129 FIRE: 26 18:33:00 -3832.342542* 0.0125 FIRE: 27 18:33:00 -3832.342547* 0.0120 FIRE: 28 18:33:00 -3832.342553* 0.0114 FIRE: 29 18:33:00 -3832.342560* 0.0106 FIRE: 30 18:33:00 -3832.342568* 0.0098 FIRE: 31 18:33:00 -3832.342577* 0.0088 FIRE: 32 18:33:00 -3832.342586* 0.0076 FIRE: 33 18:33:00 -3832.342596* 0.0062 FIRE: 34 18:33:00 -3832.342605* 0.0046 FIRE: 35 18:33:00 -3832.342614* 0.0031 FIRE: 36 18:33:00 -3832.342621* 0.0034 FIRE: 37 18:33:00 -3832.342628* 0.0035 FIRE: 38 18:33:00 -3832.342635* 0.0037 FIRE: 39 18:33:00 -3832.342642* 0.0038 FIRE: 40 18:33:00 -3832.342650* 0.0034 FIRE: 41 18:33:00 -3832.342657* 0.0028 FIRE: 42 18:33:00 -3832.342661* 0.0015 FIRE: 43 18:33:00 -3832.342658* 0.0018 FIRE: 44 18:33:00 -3832.342658* 0.0017 FIRE: 45 18:33:00 -3832.342659* 0.0016 FIRE: 46 18:33:00 -3832.342659* 0.0015 FIRE: 47 18:33:00 -3832.342660* 0.0013 FIRE: 48 18:33:00 -3832.342660* 0.0011 FIRE: 49 18:33:00 -3832.342661* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556955 Iterations: 439 Function evaluations: 769 Current VFE: 3.556954525441597 Energy of Supercell: -3844.8000300138847 Unrelaxed Cell Volume: 6849.473836096992 Current Relaxed Cell Volume: 6847.773901987571 Current Relaxation Volume: 1.6999341094215197 Current Cell: [[1.89896289e+01 0.00000000e+00 0.00000000e+00] [4.14158463e-08 1.89896285e+01 0.00000000e+00] [2.72672846e-07 1.43910379e-06 1.89896284e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:11 -3832.343075* 0.0025 FIRE: 1 18:33:11 -3832.343076* 0.0020 FIRE: 2 18:33:11 -3832.343077* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556952 Iterations: 129 Function evaluations: 309 Current VFE: 3.556952489480409 Energy of Supercell: -3844.8000300138847 Unrelaxed Cell Volume: 6849.473836096992 Current Relaxed Cell Volume: 6847.771091516023 Current Relaxation Volume: 1.7027445809690107 Current Cell: [[1.89896257e+01 0.00000000e+00 0.00000000e+00] [4.17916424e-08 1.89896260e+01 0.00000000e+00] [2.76749058e-07 1.46913769e-06 1.89896263e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:13 -3832.343077* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556952 Iterations: 128 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:14 -3832.343077* 0.0010 FIRE: 1 18:33:14 -3832.343078* 0.0008 FIRE: 2 18:33:14 -3832.343078* 0.0006 FIRE: 3 18:33:14 -3832.343079* 0.0004 FIRE: 4 18:33:14 -3832.343079* 0.0003 FIRE: 5 18:33:14 -3832.343080* 0.0002 FIRE: 6 18:33:14 -3832.343079* 0.0003 FIRE: 7 18:33:14 -3832.343079* 0.0003 FIRE: 8 18:33:14 -3832.343079* 0.0003 FIRE: 9 18:33:14 -3832.343080* 0.0002 FIRE: 10 18:33:14 -3832.343080* 0.0002 FIRE: 11 18:33:14 -3832.343080* 0.0002 FIRE: 12 18:33:14 -3832.343080* 0.0001 FIRE: 13 18:33:14 -3832.343080* 0.0001 FIRE: 14 18:33:14 -3832.343080* 0.0001 FIRE: 15 18:33:14 -3832.343080* 0.0000 FIRE: 16 18:33:14 -3832.343080* 0.0001 FIRE: 17 18:33:14 -3832.343080* 0.0001 FIRE: 18 18:33:14 -3832.343080* 0.0001 FIRE: 19 18:33:14 -3832.343080* 0.0001 FIRE: 20 18:33:14 -3832.343080* 0.0001 Optimization terminated successfully. Current function value: 3.556950 Iterations: 208 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.556950344975121 Vacancy Formation Energy (unrelaxed): 3.645945774687334 Unrelaxed Cell Volume: 6849.473836096992 Relaxed Cell Volume: 6847.771091516023 Relaxation Volume: 1.7027445809690107 Relaxed Cell Vector: [18.98962416280366, 4.292387534914608e-08, 18.989623606915906, 2.753281259205232e-07, 1.5035605283303558e-06, 18.989623799590195] Unrelaxed Cell Vector: [18.991199836134914, 0.0, 18.991199836134914, 0.0, 0.0, 18.991199836134914] Relaxed Cell: [[1.89896242e+01 0.00000000e+00 0.00000000e+00] [4.29238753e-08 1.89896236e+01 0.00000000e+00] [2.75328126e-07 1.50356053e-06 1.89896238e+01]] Unrelaxed Cell: [[18.99119984 0. 0. ] [ 0. 18.99119984 0. ] [ 0. 0. 18.99119984]] Supercell Size: 7 Unrelaxed Cell: [[22.15639981 0. 0. ] [ 0. 22.15639981 0. ] [ 0. 0. 22.15639981]] Unrelaxed Cell Vector: [22.156399808824066, 0.0, 22.156399808824066, 0.0, 0.0, 22.156399808824066] Unrelaxed Cell Energy: -6105.400047660662 Energy of Unrelaxed Cell With Vacancy: -6105.400047660662 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:17 -6092.854102* 0.4068 FIRE: 1 18:33:17 -6092.874384* 0.3592 FIRE: 2 18:33:17 -6092.905395* 0.2563 FIRE: 3 18:33:17 -6092.930906* 0.0994 FIRE: 4 18:33:17 -6092.937303* 0.1019 FIRE: 5 18:33:17 -6092.937882* 0.0951 FIRE: 6 18:33:17 -6092.938889* 0.0820 FIRE: 7 18:33:17 -6092.940064* 0.0637 FIRE: 8 18:33:17 -6092.941117* 0.0418 FIRE: 9 18:33:17 -6092.941817* 0.0215 FIRE: 10 18:33:17 -6092.942077* 0.0192 FIRE: 11 18:33:17 -6092.942015* 0.0310 FIRE: 12 18:33:17 -6092.942034* 0.0305 FIRE: 13 18:33:17 -6092.942070* 0.0295 FIRE: 14 18:33:17 -6092.942121* 0.0281 FIRE: 15 18:33:17 -6092.942184* 0.0262 FIRE: 16 18:33:17 -6092.942253* 0.0239 FIRE: 17 18:33:17 -6092.942326* 0.0213 FIRE: 18 18:33:17 -6092.942396* 0.0184 FIRE: 19 18:33:17 -6092.942466* 0.0148 FIRE: 20 18:33:17 -6092.942530* 0.0107 FIRE: 21 18:33:17 -6092.942579* 0.0060 FIRE: 22 18:33:17 -6092.942610* 0.0095 FIRE: 23 18:33:17 -6092.942624* 0.0134 FIRE: 24 18:33:17 -6092.942633* 0.0159 FIRE: 25 18:33:17 -6092.942635* 0.0157 FIRE: 26 18:33:17 -6092.942641* 0.0153 FIRE: 27 18:33:17 -6092.942648* 0.0147 FIRE: 28 18:33:17 -6092.942658* 0.0139 FIRE: 29 18:33:17 -6092.942668* 0.0129 FIRE: 30 18:33:17 -6092.942680* 0.0118 FIRE: 31 18:33:17 -6092.942692* 0.0106 FIRE: 32 18:33:17 -6092.942705* 0.0090 FIRE: 33 18:33:17 -6092.942718* 0.0072 FIRE: 34 18:33:17 -6092.942731* 0.0051 FIRE: 35 18:33:17 -6092.942741* 0.0030 FIRE: 36 18:33:17 -6092.942749* 0.0034 FIRE: 37 18:33:17 -6092.942755* 0.0037 FIRE: 38 18:33:17 -6092.942760* 0.0047 FIRE: 39 18:33:17 -6092.942767* 0.0052 FIRE: 40 18:33:17 -6092.942778* 0.0051 FIRE: 41 18:33:17 -6092.942791* 0.0044 FIRE: 42 18:33:17 -6092.942802* 0.0028 FIRE: 43 18:33:17 -6092.942807* 0.0013 FIRE: 44 18:33:17 -6092.942807* 0.0012 FIRE: 45 18:33:17 -6092.942808* 0.0012 FIRE: 46 18:33:17 -6092.942808* 0.0011 FIRE: 47 18:33:17 -6092.942808* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556977 Iterations: 362 Function evaluations: 658 Current VFE: 3.5569772331755303 Energy of Supercell: -6105.400047660662 Unrelaxed Cell Volume: 10876.710767505874 Current Relaxed Cell Volume: 10875.003865730983 Current Relaxation Volume: 1.7069017748908664 Current Cell: [[ 2.21552418e+01 0.00000000e+00 0.00000000e+00] [-8.54418581e-07 2.21552407e+01 0.00000000e+00] [ 1.11932695e-06 -1.60149068e-06 2.21552397e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:23 -6092.943070* 0.0020 FIRE: 1 18:33:23 -6092.943071* 0.0015 FIRE: 2 18:33:23 -6092.943072* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556976 Iterations: 128 Function evaluations: 296 Current VFE: 3.5569755687720317 Energy of Supercell: -6105.400047660662 Unrelaxed Cell Volume: 10876.710767505874 Current Relaxed Cell Volume: 10875.001781069113 Current Relaxation Volume: 1.7089864367608243 Current Cell: [[ 2.21552398e+01 0.00000000e+00 0.00000000e+00] [-8.85732605e-07 2.21552396e+01 0.00000000e+00] [ 1.12434389e-06 -1.60409889e-06 2.21552386e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:25 -6092.943072* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556976 Iterations: 119 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:30 -6092.943072* 0.0007 FIRE: 1 18:33:30 -6092.943072* 0.0006 FIRE: 2 18:33:30 -6092.943073* 0.0004 FIRE: 3 18:33:30 -6092.943073* 0.0004 FIRE: 4 18:33:30 -6092.943073* 0.0003 FIRE: 5 18:33:30 -6092.943074* 0.0001 FIRE: 6 18:33:30 -6092.943074* 0.0002 FIRE: 7 18:33:30 -6092.943074* 0.0002 FIRE: 8 18:33:30 -6092.943074* 0.0002 FIRE: 9 18:33:30 -6092.943074* 0.0002 FIRE: 10 18:33:30 -6092.943074* 0.0002 FIRE: 11 18:33:30 -6092.943074* 0.0002 FIRE: 12 18:33:30 -6092.943074* 0.0001 FIRE: 13 18:33:30 -6092.943074* 0.0001 FIRE: 14 18:33:30 -6092.943074* 0.0001 FIRE: 15 18:33:30 -6092.943074* 0.0001 FIRE: 16 18:33:30 -6092.943074* 0.0000 FIRE: 17 18:33:30 -6092.943074* 0.0000 FIRE: 18 18:33:30 -6092.943074* 0.0000 FIRE: 19 18:33:30 -6092.943074* 0.0000 FIRE: 20 18:33:30 -6092.943074* 0.0000 Optimization terminated successfully. Current function value: 3.556974 Iterations: 197 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.556973749997269 Vacancy Formation Energy (unrelaxed): 3.645945774689608 Unrelaxed Cell Volume: 10876.710767505874 Relaxed Cell Volume: 10875.001781069113 Relaxation Volume: 1.7089864367608243 Relaxed Cell Vector: [22.155238812621988, -8.880534628514839e-07, 22.155238910145968, 1.1394200478810257e-06, -1.6304306800548727e-06, 22.15523851922589] Unrelaxed Cell Vector: [22.156399808824066, 0.0, 22.156399808824066, 0.0, 0.0, 22.156399808824066] Relaxed Cell: [[ 2.21552388e+01 0.00000000e+00 0.00000000e+00] [-8.88053463e-07 2.21552389e+01 0.00000000e+00] [ 1.13942005e-06 -1.63043068e-06 2.21552385e+01]] Unrelaxed Cell: [[22.15639981 0. 0. ] [ 0. 22.15639981 0. ] [ 0. 0. 22.15639981]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.6459457746950648, 3.645945774687334, 3.645945774689608] Formation Energy By Size: [3.557081669789113, 3.556950344975121, 3.556973749997269] Relaxation Volume By Size: [1.6961560889758402, 1.7027445809690107, 1.7089864367608243] [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: [3.64594577 3.64594577] Fitting Results: (array([3.64594577e+00, 2.29385332e-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: [3.55708167 3.55695034] Fitting Results: (array([3.55676995, 0.03896451]), 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: [1.69615609 1.70274458] Fitting Results: (array([ 1.71179471, -1.95482729]), 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: [3.64594577 3.64594577] Fitting Results: (array([ 3.64594577e+00, -1.32665468e-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: [3.55695034 3.55697375] Fitting Results: (array([ 3.55701356, -0.01365379]), 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: [1.70274458 1.70898644] Fitting Results: (array([ 1.71960251, -3.6413119 ]), 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: [3.64594577 3.64594577 3.64594577] Fitting Results: (array([3.64594577e+00, 1.24316830e-09]), array([1.08971652e-23]), 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: [3.55708167 3.55695034 3.55697375] Fitting Results: (array([3.55687916, 0.02369131]), array([2.3017083e-09]), 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: [1.69615609 1.70274458 1.70898644] Fitting Results: (array([ 1.71529492, -2.44435305]), array([2.36451192e-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: [3.64594577 3.64594577 3.64594577] Fitting Results: (array([ 3.64594577e+00, -2.07441659e-08, 9.37323106e-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: [3.55708167 3.55695034 3.55697375] Fitting Results: (array([ 3.55726895, -0.29586026, 1.36225276]), 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: [1.69615609 1.70274458 1.70898644] Fitting Results: (array([ 1.7277881 , -12.68639532, 43.66196828]), 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: [3.64594577 3.64594577 3.64594577] Fitting Results: (array([ 3.64594577e+00, -1.01842729e-08, 2.19732568e-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: [3.55708167 3.55695034 3.55697375] Fitting Results: (array([ 3.55719887, -0.1423887 , 3.19346975]), 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: [1.69615609 1.70274458 1.70898644] Fitting Results: (array([ 1.725542 , -7.7674329 , 102.35484821]), 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: [3.64594577 3.64594577 3.64594577] Fitting Results: (array([ 3.64594577e+00, -6.69897387e-09, 7.12059090e-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: [3.55708167 3.55695034 3.55697375] Fitting Results: (array([ 3.55715324, -0.09173533, 10.34866694]), 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: [1.69615609 1.70274458 1.70898644] Fitting Results: (array([ 1.72407946, -6.14392642, 331.68820026]), 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: [[3.6459457746767145, 3.6459457746934754], [3.645945774684229], [3.645945774711048], [3.645945774706226], [3.6459457747030872]] Formation Energy Fits By Size: [[3.5567699537471094, 3.5570135569640726], [3.5568791604777554], [3.5572689474334687], [3.5571988690979697], [3.557153237707745]] Relaxation Volume Fits By Size: [[1.711794707333256, 1.7196025064539877], [1.7152949247201255], [1.727788102306367], [1.7255420007437048], [1.7240794554911045]] [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" 3.6459457746934754 "source-unit" "eV" "source-std-uncert-value" 1.8187747628811294e-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" 3.165199972689152 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199972689152 "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" 8.900000069477514 "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" 3.165199972689152 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165199972689152 "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" 3.5570135569640726 "source-unit" "eV" "source-std-uncert-value" 0.00025539694555724325 } "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" 3.165199972689152 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199972689152 "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" 8.900000069477514 "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" 3.165199972689152 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165199972689152 "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" 1.7196025064539877 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008228613956037753 } "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" 3.165199972689152 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199972689152 "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" ] } } ] Potential info: W potential Atomic number: 74