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: Co hcp MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 [2.500162164820359, 4.082747718681369] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.50081082 0. 0. ] [-6.25040541 10.82601974 0. ] [ 0. 0. 20.41373859]] Unrelaxed Cell Vector: [12.500810824101796, -6.250405412050898, 10.826019741575639, 0.0, 0.0, 20.413738593406844] Unrelaxed Cell Energy: -1102.295195743078 Energy of Unrelaxed Cell With Vacancy: -1102.295195743078 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:52 -1096.312315* 0.1722 FIRE: 1 13:31:52 -1096.317692* 0.1609 FIRE: 2 13:31:52 -1096.327001* 0.1390 FIRE: 3 13:31:52 -1096.337790* 0.1077 FIRE: 4 13:31:52 -1096.347336* 0.0692 FIRE: 5 13:31:52 -1096.353478* 0.0286 FIRE: 6 13:31:52 -1096.355394* 0.0240 FIRE: 7 13:31:52 -1096.355479* 0.0235 FIRE: 8 13:31:52 -1096.355642* 0.0227 FIRE: 9 13:31:52 -1096.355867* 0.0214 FIRE: 10 13:31:52 -1096.356134* 0.0199 FIRE: 11 13:31:52 -1096.356422* 0.0180 FIRE: 12 13:31:52 -1096.356705* 0.0159 FIRE: 13 13:31:52 -1096.356964* 0.0136 FIRE: 14 13:31:52 -1096.357205* 0.0111 FIRE: 15 13:31:52 -1096.357405* 0.0086 FIRE: 16 13:31:52 -1096.357554* 0.0103 FIRE: 17 13:31:52 -1096.357663* 0.0114 FIRE: 18 13:31:52 -1096.357763* 0.0120 FIRE: 19 13:31:52 -1096.357884* 0.0125 FIRE: 20 13:31:52 -1096.358033* 0.0113 FIRE: 21 13:31:52 -1096.358177* 0.0081 FIRE: 22 13:31:52 -1096.358250* 0.0048 FIRE: 23 13:31:52 -1096.358256* 0.0046 FIRE: 24 13:31:52 -1096.358266* 0.0044 FIRE: 25 13:31:52 -1096.358279* 0.0040 FIRE: 26 13:31:52 -1096.358294* 0.0036 FIRE: 27 13:31:52 -1096.358310* 0.0031 FIRE: 28 13:31:52 -1096.358324* 0.0025 FIRE: 29 13:31:52 -1096.358335* 0.0018 FIRE: 30 13:31:52 -1096.358342* 0.0012 FIRE: 31 13:31:52 -1096.358346* 0.0013 FIRE: 32 13:31:52 -1096.358344* 0.0016 FIRE: 33 13:31:52 -1096.358345* 0.0016 FIRE: 34 13:31:52 -1096.358345* 0.0016 FIRE: 35 13:31:52 -1096.358346* 0.0015 FIRE: 36 13:31:52 -1096.358346* 0.0014 FIRE: 37 13:31:52 -1096.358347* 0.0013 FIRE: 38 13:31:52 -1096.358348* 0.0012 FIRE: 39 13:31:52 -1096.358349* 0.0010 FIRE: 40 13:31:52 -1096.358349* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.515180 Iterations: 200 Function evaluations: 413 Current VFE: 1.515180277062882 Energy of Supercell: -1102.295195743078 Unrelaxed Cell Volume: 2762.6734043959314 Current Relaxed Cell Volume: 2758.257149175226 Current Relaxation Volume: 4.416255220705352 Current Cell: [[ 1.25049007e+01 0.00000000e+00 0.00000000e+00] [-6.25245038e+00 1.08295617e+01 0.00000000e+00] [ 1.08827442e-04 8.81297113e-06 2.03677767e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:54 -1096.370835* 0.0061 FIRE: 1 13:31:54 -1096.370837* 0.0057 FIRE: 2 13:31:54 -1096.370842* 0.0048 FIRE: 3 13:31:54 -1096.370847* 0.0036 FIRE: 4 13:31:54 -1096.370852* 0.0022 FIRE: 5 13:31:54 -1096.370854* 0.0011 FIRE: 6 13:31:54 -1096.370855* 0.0012 FIRE: 7 13:31:54 -1096.370855* 0.0012 FIRE: 8 13:31:54 -1096.370855* 0.0012 FIRE: 9 13:31:54 -1096.370856* 0.0011 FIRE: 10 13:31:54 -1096.370856* 0.0010 FIRE: 11 13:31:54 -1096.370856* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.515159 Iterations: 281 Function evaluations: 531 Current VFE: 1.5151589766826419 Energy of Supercell: -1102.295195743078 Unrelaxed Cell Volume: 2762.6734043959314 Current Relaxed Cell Volume: 2758.2487498759974 Current Relaxation Volume: 4.424654519933938 Current Cell: [[ 1.25049055e+01 0.00000000e+00 0.00000000e+00] [-6.25245286e+00 1.08295658e+01 0.00000000e+00] [ 1.26758383e-06 1.23160563e-05 2.03676992e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:58 -1096.370856* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.515159 Iterations: 210 Function evaluations: 424 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:00 -1096.370856* 0.0009 FIRE: 1 13:32:00 -1096.370856* 0.0009 FIRE: 2 13:32:00 -1096.370856* 0.0008 FIRE: 3 13:32:00 -1096.370856* 0.0006 FIRE: 4 13:32:00 -1096.370857* 0.0005 FIRE: 5 13:32:00 -1096.370857* 0.0003 FIRE: 6 13:32:00 -1096.370857* 0.0004 FIRE: 7 13:32:00 -1096.370857* 0.0004 FIRE: 8 13:32:00 -1096.370857* 0.0004 FIRE: 9 13:32:00 -1096.370857* 0.0003 FIRE: 10 13:32:00 -1096.370857* 0.0003 FIRE: 11 13:32:00 -1096.370857* 0.0003 FIRE: 12 13:32:01 -1096.370857* 0.0003 FIRE: 13 13:32:01 -1096.370857* 0.0002 FIRE: 14 13:32:01 -1096.370857* 0.0002 FIRE: 15 13:32:01 -1096.370857* 0.0002 FIRE: 16 13:32:01 -1096.370857* 0.0001 FIRE: 17 13:32:01 -1096.370857* 0.0001 FIRE: 18 13:32:01 -1096.370857* 0.0001 FIRE: 19 13:32:01 -1096.370857* 0.0001 FIRE: 20 13:32:01 -1096.370857* 0.0001 Optimization terminated successfully. Current function value: 1.515158 Iterations: 210 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5151579292553379 Vacancy Formation Energy (unrelaxed): 1.5737000113904287 Unrelaxed Cell Volume: 2762.6734043959314 Relaxed Cell Volume: 2758.2487498759974 Relaxation Volume: 4.424654519933938 Relaxed Cell Vector: [12.504908278538768, -6.25245442270322, 10.829567984525546, 1.3052048255504584e-06, 1.1971868704354098e-05, 20.36769453444692] Unrelaxed Cell Vector: [12.500810824101796, -6.250405412050898, 10.826019741575639, 0.0, 0.0, 20.413738593406844] Relaxed Cell: [[ 1.25049083e+01 0.00000000e+00 0.00000000e+00] [-6.25245442e+00 1.08295680e+01 0.00000000e+00] [ 1.30520483e-06 1.19718687e-05 2.03676945e+01]] Unrelaxed Cell: [[12.50081082 0. 0. ] [-6.25040541 10.82601974 0. ] [ 0. 0. 20.41373859]] Supercell Size: 6 Unrelaxed Cell: [[15.00097299 0. 0. ] [-7.50048649 12.99122369 0. ] [ 0. 0. 24.49648631]] Unrelaxed Cell Vector: [15.000972988922154, -7.500486494461077, 12.991223689890766, 0.0, 0.0, 24.496486312088216] Unrelaxed Cell Energy: -1904.7660982440784 Energy of Unrelaxed Cell With Vacancy: -1904.7660982440784 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:03 -1898.783217* 0.1722 FIRE: 1 13:32:03 -1898.788597* 0.1609 FIRE: 2 13:32:03 -1898.797933* 0.1391 FIRE: 3 13:32:03 -1898.808809* 0.1080 FIRE: 4 13:32:03 -1898.818548* 0.0698 FIRE: 5 13:32:03 -1898.825037* 0.0307 FIRE: 6 13:32:03 -1898.827486* 0.0243 FIRE: 7 13:32:03 -1898.826794* 0.0508 FIRE: 8 13:32:03 -1898.826951* 0.0496 FIRE: 9 13:32:03 -1898.827251* 0.0474 FIRE: 10 13:32:03 -1898.827666* 0.0442 FIRE: 11 13:32:03 -1898.828160* 0.0399 FIRE: 12 13:32:03 -1898.828689* 0.0349 FIRE: 13 13:32:03 -1898.829208* 0.0291 FIRE: 14 13:32:03 -1898.829674* 0.0227 FIRE: 15 13:32:03 -1898.830085* 0.0152 FIRE: 16 13:32:03 -1898.830377* 0.0069 FIRE: 17 13:32:03 -1898.830501* 0.0063 FIRE: 18 13:32:03 -1898.830464* 0.0123 FIRE: 19 13:32:03 -1898.830472* 0.0121 FIRE: 20 13:32:03 -1898.830487* 0.0118 FIRE: 21 13:32:03 -1898.830510* 0.0114 FIRE: 22 13:32:03 -1898.830539* 0.0109 FIRE: 23 13:32:03 -1898.830572* 0.0103 FIRE: 24 13:32:03 -1898.830608* 0.0095 FIRE: 25 13:32:03 -1898.830646* 0.0087 FIRE: 26 13:32:03 -1898.830688* 0.0076 FIRE: 27 13:32:03 -1898.830733* 0.0064 FIRE: 28 13:32:03 -1898.830777* 0.0049 FIRE: 29 13:32:04 -1898.830818* 0.0034 FIRE: 30 13:32:04 -1898.830854* 0.0030 FIRE: 31 13:32:04 -1898.830884* 0.0037 FIRE: 32 13:32:04 -1898.830911* 0.0042 FIRE: 33 13:32:04 -1898.830942* 0.0051 FIRE: 34 13:32:04 -1898.830981* 0.0056 FIRE: 35 13:32:04 -1898.831028* 0.0054 FIRE: 36 13:32:04 -1898.831078* 0.0043 FIRE: 37 13:32:04 -1898.831116* 0.0024 FIRE: 38 13:32:04 -1898.831127* 0.0018 FIRE: 39 13:32:04 -1898.831128* 0.0017 FIRE: 40 13:32:04 -1898.831129* 0.0015 FIRE: 41 13:32:04 -1898.831131* 0.0013 FIRE: 42 13:32:04 -1898.831132* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509079 Iterations: 182 Function evaluations: 394 Current VFE: 1.509078623170808 Energy of Supercell: -1904.7660982440784 Unrelaxed Cell Volume: 4773.899642796173 Current Relaxed Cell Volume: 4769.467840970483 Current Relaxation Volume: 4.431801825689945 Current Cell: [[ 1.50092161e+01 0.00000000e+00 0.00000000e+00] [-7.50460846e+00 1.29983624e+01 0.00000000e+00] [ 1.10376290e-04 1.79967374e-05 2.44468705e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:07 -1898.847839* 0.0060 FIRE: 1 13:32:07 -1898.847842* 0.0055 FIRE: 2 13:32:07 -1898.847847* 0.0047 FIRE: 3 13:32:07 -1898.847852* 0.0035 FIRE: 4 13:32:07 -1898.847857* 0.0022 FIRE: 5 13:32:07 -1898.847860* 0.0012 FIRE: 6 13:32:07 -1898.847860* 0.0014 FIRE: 7 13:32:07 -1898.847860* 0.0013 FIRE: 8 13:32:07 -1898.847861* 0.0013 FIRE: 9 13:32:07 -1898.847861* 0.0012 FIRE: 10 13:32:07 -1898.847861* 0.0010 FIRE: 11 13:32:07 -1898.847862* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509056 Iterations: 265 Function evaluations: 516 Current VFE: 1.5090558324338872 Energy of Supercell: -1904.7660982440784 Unrelaxed Cell Volume: 4773.899642796173 Current Relaxed Cell Volume: 4769.461182629536 Current Relaxation Volume: 4.4384601666370145 Current Cell: [[ 1.50092225e+01 0.00000000e+00 0.00000000e+00] [-7.50461126e+00 1.29983678e+01 0.00000000e+00] [ 4.24452115e-06 3.04541241e-05 2.44468160e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:11 -1898.847862* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509056 Iterations: 219 Function evaluations: 435 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:14 -1898.847862* 0.0009 FIRE: 1 13:32:14 -1898.847862* 0.0008 FIRE: 2 13:32:14 -1898.847862* 0.0008 FIRE: 3 13:32:14 -1898.847862* 0.0007 FIRE: 4 13:32:14 -1898.847863* 0.0006 FIRE: 5 13:32:14 -1898.847863* 0.0004 FIRE: 6 13:32:14 -1898.847863* 0.0005 FIRE: 7 13:32:14 -1898.847863* 0.0005 FIRE: 8 13:32:14 -1898.847864* 0.0005 FIRE: 9 13:32:14 -1898.847864* 0.0003 FIRE: 10 13:32:14 -1898.847864* 0.0003 FIRE: 11 13:32:14 -1898.847864* 0.0003 FIRE: 12 13:32:14 -1898.847864* 0.0003 FIRE: 13 13:32:14 -1898.847864* 0.0002 FIRE: 14 13:32:14 -1898.847864* 0.0002 FIRE: 15 13:32:14 -1898.847864* 0.0002 FIRE: 16 13:32:14 -1898.847864* 0.0001 FIRE: 17 13:32:14 -1898.847864* 0.0001 FIRE: 18 13:32:14 -1898.847864* 0.0001 FIRE: 19 13:32:14 -1898.847864* 0.0001 FIRE: 20 13:32:14 -1898.847864* 0.0001 Optimization terminated successfully. Current function value: 1.509054 Iterations: 276 Function evaluations: 583 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5090535933823048 Vacancy Formation Energy (unrelaxed): 1.5737000113897466 Unrelaxed Cell Volume: 4773.899642796173 Relaxed Cell Volume: 4769.461182629536 Relaxation Volume: 4.4384601666370145 Relaxed Cell Vector: [15.00922466678691, -7.504612193381693, 12.998370090235612, 6.645513036165689e-06, 9.88988880418049e-07, 24.446809798815625] Unrelaxed Cell Vector: [15.000972988922154, -7.500486494461077, 12.991223689890766, 0.0, 0.0, 24.496486312088216] Relaxed Cell: [[ 1.50092247e+01 0.00000000e+00 0.00000000e+00] [-7.50461219e+00 1.29983701e+01 0.00000000e+00] [ 6.64551304e-06 9.88988880e-07 2.44468098e+01]] Unrelaxed Cell: [[15.00097299 0. 0. ] [-7.50048649 12.99122369 0. ] [ 0. 0. 24.49648631]] Supercell Size: 7 Unrelaxed Cell: [[17.50113515 0. 0. ] [-8.75056758 15.15642764 0. ] [ 0. 0. 28.57923403]] Unrelaxed Cell Vector: [17.501135153742513, -8.750567576871257, 15.156427638205894, 0.0, 0.0, 28.579234030769584] Unrelaxed Cell Energy: -3024.69801711891 Energy of Unrelaxed Cell With Vacancy: -3024.69801711891 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:19 -3018.715136* 0.1722 FIRE: 1 13:32:19 -3018.720516* 0.1609 FIRE: 2 13:32:19 -3018.729853* 0.1391 FIRE: 3 13:32:19 -3018.740733* 0.1080 FIRE: 4 13:32:19 -3018.750489* 0.0698 FIRE: 5 13:32:19 -3018.757032* 0.0308 FIRE: 6 13:32:19 -3018.759609* 0.0243 FIRE: 7 13:32:19 -3018.759151* 0.0505 FIRE: 8 13:32:19 -3018.759318* 0.0494 FIRE: 9 13:32:19 -3018.759638* 0.0471 FIRE: 10 13:32:19 -3018.760083* 0.0438 FIRE: 11 13:32:19 -3018.760614* 0.0395 FIRE: 12 13:32:19 -3018.761186* 0.0344 FIRE: 13 13:32:19 -3018.761750* 0.0285 FIRE: 14 13:32:19 -3018.762263* 0.0220 FIRE: 15 13:32:19 -3018.762724* 0.0144 FIRE: 16 13:32:19 -3018.763065* 0.0069 FIRE: 17 13:32:19 -3018.763227* 0.0066 FIRE: 18 13:32:19 -3018.763208* 0.0125 FIRE: 19 13:32:19 -3018.763216* 0.0123 FIRE: 20 13:32:19 -3018.763231* 0.0120 FIRE: 21 13:32:19 -3018.763252* 0.0116 FIRE: 22 13:32:19 -3018.763280* 0.0110 FIRE: 23 13:32:19 -3018.763312* 0.0103 FIRE: 24 13:32:19 -3018.763346* 0.0096 FIRE: 25 13:32:19 -3018.763383* 0.0087 FIRE: 26 13:32:19 -3018.763423* 0.0077 FIRE: 27 13:32:19 -3018.763466* 0.0064 FIRE: 28 13:32:19 -3018.763509* 0.0050 FIRE: 29 13:32:19 -3018.763550* 0.0033 FIRE: 30 13:32:19 -3018.763586* 0.0029 FIRE: 31 13:32:19 -3018.763617* 0.0034 FIRE: 32 13:32:19 -3018.763647* 0.0039 FIRE: 33 13:32:19 -3018.763680* 0.0046 FIRE: 34 13:32:19 -3018.763721* 0.0054 FIRE: 35 13:32:19 -3018.763772* 0.0054 FIRE: 36 13:32:19 -3018.763827* 0.0046 FIRE: 37 13:32:19 -3018.763875* 0.0031 FIRE: 38 13:32:19 -3018.763905* 0.0024 FIRE: 39 13:32:19 -3018.763915* 0.0026 FIRE: 40 13:32:19 -3018.763917* 0.0025 FIRE: 41 13:32:19 -3018.763921* 0.0022 FIRE: 42 13:32:19 -3018.763925* 0.0018 FIRE: 43 13:32:19 -3018.763929* 0.0013 FIRE: 44 13:32:19 -3018.763933* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500690 Iterations: 220 Function evaluations: 449 Current VFE: 1.500690080291406 Energy of Supercell: -3024.69801711891 Unrelaxed Cell Volume: 7580.775821662429 Current Relaxed Cell Volume: 7576.322677919122 Current Relaxation Volume: 4.45314374330701 Current Cell: [[ 1.75127460e+01 0.00000000e+00 0.00000000e+00] [-8.75637341e+00 1.51664833e+01 0.00000000e+00] [ 4.20625460e-05 -4.87848749e-05 2.85245843e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:24 -3018.788146* 0.0054 FIRE: 1 13:32:24 -3018.788149* 0.0050 FIRE: 2 13:32:24 -3018.788154* 0.0042 FIRE: 3 13:32:24 -3018.788159* 0.0031 FIRE: 4 13:32:24 -3018.788164* 0.0020 FIRE: 5 13:32:24 -3018.788168* 0.0012 FIRE: 6 13:32:24 -3018.788170* 0.0013 FIRE: 7 13:32:24 -3018.788171* 0.0018 FIRE: 8 13:32:24 -3018.788171* 0.0021 FIRE: 9 13:32:24 -3018.788172* 0.0020 FIRE: 10 13:32:24 -3018.788172* 0.0019 FIRE: 11 13:32:24 -3018.788172* 0.0018 FIRE: 12 13:32:24 -3018.788173* 0.0015 FIRE: 13 13:32:24 -3018.788173* 0.0013 FIRE: 14 13:32:24 -3018.788174* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500663 Iterations: 187 Function evaluations: 390 Current VFE: 1.5006627007269344 Energy of Supercell: -3024.69801711891 Unrelaxed Cell Volume: 7580.775821662429 Current Relaxed Cell Volume: 7576.318021248319 Current Relaxation Volume: 4.4578004141094425 Current Cell: [[ 1.75127548e+01 0.00000000e+00 0.00000000e+00] [-8.75637820e+00 1.51664904e+01 0.00000000e+00] [ 4.32783491e-05 -4.79557966e-05 2.85245391e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:29 -3018.788174* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500663 Iterations: 239 Function evaluations: 468 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:34 -3018.788174* 0.0010 FIRE: 1 13:32:34 -3018.788174* 0.0009 FIRE: 2 13:32:34 -3018.788174* 0.0007 FIRE: 3 13:32:34 -3018.788174* 0.0005 FIRE: 4 13:32:34 -3018.788175* 0.0004 FIRE: 5 13:32:34 -3018.788175* 0.0002 FIRE: 6 13:32:34 -3018.788175* 0.0003 FIRE: 7 13:32:34 -3018.788175* 0.0005 FIRE: 8 13:32:34 -3018.788175* 0.0005 FIRE: 9 13:32:34 -3018.788176* 0.0005 FIRE: 10 13:32:34 -3018.788176* 0.0004 FIRE: 11 13:32:34 -3018.788176* 0.0002 FIRE: 12 13:32:34 -3018.788176* 0.0001 FIRE: 13 13:32:34 -3018.788176* 0.0003 FIRE: 14 13:32:34 -3018.788176* 0.0003 FIRE: 15 13:32:34 -3018.788176* 0.0002 FIRE: 16 13:32:34 -3018.788176* 0.0002 FIRE: 17 13:32:34 -3018.788176* 0.0001 FIRE: 18 13:32:34 -3018.788176* 0.0001 FIRE: 19 13:32:34 -3018.788176* 0.0000 FIRE: 20 13:32:34 -3018.788176* 0.0001 Optimization terminated successfully. Current function value: 1.500660 Iterations: 278 Function evaluations: 575 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5006601643976865 Vacancy Formation Energy (unrelaxed): 1.5737000113872455 Unrelaxed Cell Volume: 7580.775821662429 Relaxed Cell Volume: 7576.318021248319 Relaxation Volume: 4.4578004141094425 Relaxed Cell Vector: [17.512755224790364, -8.7563783935984, 15.166490126532448, 1.276205108560373e-06, 1.2627345592500084e-06, 28.5245413201891] Unrelaxed Cell Vector: [17.501135153742513, -8.750567576871257, 15.156427638205894, 0.0, 0.0, 28.579234030769584] Relaxed Cell: [[ 1.75127552e+01 0.00000000e+00 0.00000000e+00] [-8.75637839e+00 1.51664901e+01 0.00000000e+00] [ 1.27620511e-06 1.26273456e-06 2.85245413e+01]] Unrelaxed Cell: [[17.50113515 0. 0. ] [-8.75056758 15.15642764 0. ] [ 0. 0. 28.57923403]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5737000113904287, 1.5737000113897466, 1.5737000113872455] Formation Energy By Size: [1.5151579292553379, 1.5090535933823048, 1.5006601643976865] Relaxation Volume By Size: [4.424654519933938, 4.4384601666370145, 4.4578004141094425] [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: [1.57370001 1.57370001] Fitting Results: (array([1.57370001e+00, 2.02272769e-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: [1.51515793 1.50905359] Fitting Results: (array([1.50066852, 1.81117658]), 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: [4.42465452 4.43846017] Fitting Results: (array([ 4.45742397, -4.09618089]), 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: [1.57370001 1.57370001] Fitting Results: (array([1.57370001e+00, 1.45910032e-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: [1.50905359 1.50066016] Fitting Results: (array([1.48638473, 4.89647533]), 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: [4.43846017 4.45780041] Fitting Results: (array([ 4.49069406, -11.28252169]), 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: [1.57370001 1.57370001 1.57370001] Fitting Results: (array([1.57370001e+00, 5.67137296e-10]), array([1.31295594e-24]), 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: [1.51515793 1.50905359 1.50066016] Fitting Results: (array([1.49426513, 2.70672771]), array([7.91354705e-06]), 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: [4.42465452 4.43846017 4.45780041] Fitting Results: (array([ 4.47233887, -6.18211686]), array([4.29331111e-05]), 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: [1.57370001 1.57370001 1.57370001] Fitting Results: (array([ 1.57370001e+00, 8.19918166e-09, -3.25355110e-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: [1.51515793 1.50905359 1.50066016] Fitting Results: (array([ 1.47140978, 21.44378586, -79.87633883]), 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: [4.42465452 4.43846017 4.45780041] Fitting Results: (array([ 4.525574 , -49.82485503, 186.0495982 ]), 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: [1.57370001 1.57370001 1.57370001] Fitting Results: (array([ 1.57370001e+00, 4.53372721e-09, -7.62715796e-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: [1.51515793 1.50905359 1.50066016] Fitting Results: (array([ 1.47551886, 12.44490825, -187.25061785]), 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: [4.42465452 4.43846017 4.45780041] Fitting Results: (array([ 4.51600306, -28.86448566, 436.14795977]), 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: [1.57370001 1.57370001 1.57370001] Fitting Results: (array([ 1.57370001e+00, 3.32394179e-09, -2.47163504e-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: [1.51515793 1.50905359 1.50066016] Fitting Results: (array([ 1.47819448, 9.47482332, -606.79900873]), 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: [4.42465452 4.43846017 4.45780041] Fitting Results: (array([ 4.50977095, -21.94650325, 1413.36863229]), 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: [[1.57370001138881, 1.5737000113829915], [1.5737000113862016], [1.5737000113768915], [1.5737000113785655], [1.573700011379656]] Formation Energy Fits By Size: [[1.5006685166336335, 1.4863847261246348], [1.494265128032454], [1.471409784461975], [1.4755188610003065], [1.4781944792731454]] Relaxation Volume Fits By Size: [[4.457423967053328, 4.490694063353887], [4.472338870438178], [4.525574003023827], [4.516003058108994], [4.509770953434484]] [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" 1.5737000113829915 "source-unit" "eV" "source-std-uncert-value" 2.536329247966992e-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" [ "hcp" ] } "host-a" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747718681369 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.40918078297223 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747718681369 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 1.4863847261246348 "source-unit" "eV" "source-std-uncert-value" 0.014974941877450913 } "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" [ "hcp" ] } "host-a" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747718681369 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.40918078297223 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747718681369 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.490694063353887 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03488615026780544 } "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" [ "hcp" ] } "host-a" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747718681369 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]