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: Ni fcc SNAP_LiHuChen_2018_Ni__MO_913991514986_000 [3.520425826311112] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08170331 0. 0. ] [ 0. 14.08170331 0. ] [ 0. 0. 14.08170331]] Unrelaxed Cell Vector: [14.081703305244448, 0.0, 14.081703305244448, 0.0, 0.0, 14.081703305244448] Unrelaxed Cell Energy: -1479.815245946109 Energy of Unrelaxed Cell With Vacancy: -1479.815245946109 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:13 -1472.262101* 0.1230 FIRE: 1 14:25:13 -1472.265388* 0.1152 FIRE: 2 14:25:13 -1472.270981* 0.1000 FIRE: 3 14:25:13 -1472.277274* 0.0782 FIRE: 4 14:25:13 -1472.282613* 0.0513 FIRE: 5 14:25:13 -1472.285896* 0.0241 FIRE: 6 14:25:13 -1472.287012* 0.0496 FIRE: 7 14:25:13 -1472.287104* 0.0481 FIRE: 8 14:25:13 -1472.287279* 0.0453 FIRE: 9 14:25:13 -1472.287520* 0.0412 FIRE: 10 14:25:13 -1472.287804* 0.0359 FIRE: 11 14:25:13 -1472.288106* 0.0296 FIRE: 12 14:25:13 -1472.288399* 0.0225 FIRE: 13 14:25:13 -1472.288661* 0.0149 FIRE: 14 14:25:13 -1472.288896* 0.0075 FIRE: 15 14:25:13 -1472.289079* 0.0061 FIRE: 16 14:25:13 -1472.289200* 0.0112 FIRE: 17 14:25:13 -1472.289271* 0.0180 FIRE: 18 14:25:13 -1472.289318* 0.0219 FIRE: 19 14:25:13 -1472.289364* 0.0222 FIRE: 20 14:25:13 -1472.289407* 0.0186 FIRE: 21 14:25:13 -1472.289417* 0.0181 FIRE: 22 14:25:13 -1472.289434* 0.0172 FIRE: 23 14:25:13 -1472.289459* 0.0159 FIRE: 24 14:25:13 -1472.289488* 0.0142 FIRE: 25 14:25:13 -1472.289519* 0.0121 FIRE: 26 14:25:13 -1472.289549* 0.0097 FIRE: 27 14:25:13 -1472.289574* 0.0071 FIRE: 28 14:25:14 -1472.289595* 0.0041 FIRE: 29 14:25:14 -1472.289607* 0.0009 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.742912 Iterations: 539 Function evaluations: 921 Current VFE: 1.7429117769463573 Energy of Supercell: -1479.815245946109 Unrelaxed Cell Volume: 2792.322456952125 Current Relaxed Cell Volume: 2789.159223558761 Current Relaxation Volume: 3.163233393363953 Current Cell: [[ 1.40763838e+01 0.00000000e+00 0.00000000e+00] [-1.77148783e-07 1.40763840e+01 0.00000000e+00] [ 2.27790526e-08 4.57044823e-08 1.40763839e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:45 -1472.291806* 0.0020 FIRE: 1 14:25:45 -1472.291807* 0.0018 FIRE: 2 14:25:45 -1472.291809* 0.0015 FIRE: 3 14:25:45 -1472.291811* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.742906 Iterations: 138 Function evaluations: 308 Current VFE: 1.7429063797019353 Energy of Supercell: -1479.815245946109 Unrelaxed Cell Volume: 2792.322456952125 Current Relaxed Cell Volume: 2789.157597998841 Current Relaxation Volume: 3.164858953283783 Current Cell: [[ 1.40763812e+01 0.00000000e+00 0.00000000e+00] [-1.73912328e-07 1.40763812e+01 0.00000000e+00] [ 2.31456239e-08 4.67145934e-08 1.40763811e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:54 -1472.291811* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.742906 Iterations: 111 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:01 -1472.291811* 0.0010 FIRE: 1 14:26:01 -1472.291812* 0.0009 FIRE: 2 14:26:01 -1472.291812* 0.0007 FIRE: 3 14:26:01 -1472.291813* 0.0005 FIRE: 4 14:26:01 -1472.291814* 0.0002 FIRE: 5 14:26:01 -1472.291814* 0.0002 FIRE: 6 14:26:01 -1472.291814* 0.0004 FIRE: 7 14:26:01 -1472.291814* 0.0004 FIRE: 8 14:26:01 -1472.291814* 0.0003 FIRE: 9 14:26:01 -1472.291814* 0.0003 FIRE: 10 14:26:01 -1472.291814* 0.0003 FIRE: 11 14:26:01 -1472.291814* 0.0003 FIRE: 12 14:26:02 -1472.291814* 0.0002 FIRE: 13 14:26:02 -1472.291814* 0.0002 FIRE: 14 14:26:02 -1472.291814* 0.0001 FIRE: 15 14:26:02 -1472.291814* 0.0001 FIRE: 16 14:26:02 -1472.291814* 0.0001 FIRE: 17 14:26:02 -1472.291814* 0.0001 FIRE: 18 14:26:02 -1472.291814* 0.0001 FIRE: 19 14:26:02 -1472.291814* 0.0001 FIRE: 20 14:26:02 -1472.291814* 0.0001 Optimization terminated successfully. Current function value: 1.742903 Iterations: 151 Function evaluations: 388 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.7429034036667872 Vacancy Formation Energy (unrelaxed): 1.7726169253930948 Unrelaxed Cell Volume: 2792.322456952125 Relaxed Cell Volume: 2789.157597998841 Relaxation Volume: 3.164858953283783 Relaxed Cell Vector: [14.076379747031897, -1.7045027955582921e-07, 14.07637982441694, 2.3956012685654917e-08, 4.8047784436027764e-08, 14.07637972478045] Unrelaxed Cell Vector: [14.081703305244448, 0.0, 14.081703305244448, 0.0, 0.0, 14.081703305244448] Relaxed Cell: [[ 1.40763797e+01 0.00000000e+00 0.00000000e+00] [-1.70450280e-07 1.40763798e+01 0.00000000e+00] [ 2.39560127e-08 4.80477844e-08 1.40763797e+01]] Unrelaxed Cell: [[14.08170331 0. 0. ] [ 0. 14.08170331 0. ] [ 0. 0. 14.08170331]] Supercell Size: 5 Unrelaxed Cell: [[17.60212913 0. 0. ] [ 0. 17.60212913 0. ] [ 0. 0. 17.60212913]] Unrelaxed Cell Vector: [17.60212913155556, 0.0, 17.60212913155556, 0.0, 0.0, 17.60212913155556] Unrelaxed Cell Energy: -2890.2641522384642 Energy of Unrelaxed Cell With Vacancy: -2890.2641522384642 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:23 -2882.711007* 0.1230 FIRE: 1 14:26:23 -2882.714294* 0.1152 FIRE: 2 14:26:23 -2882.719886* 0.1000 FIRE: 3 14:26:23 -2882.726175* 0.0782 FIRE: 4 14:26:23 -2882.731511* 0.0513 FIRE: 5 14:26:24 -2882.734802* 0.0240 FIRE: 6 14:26:24 -2882.735948* 0.0494 FIRE: 7 14:26:24 -2882.736043* 0.0480 FIRE: 8 14:26:24 -2882.736224* 0.0451 FIRE: 9 14:26:24 -2882.736473* 0.0410 FIRE: 10 14:26:24 -2882.736770* 0.0357 FIRE: 11 14:26:24 -2882.737087* 0.0294 FIRE: 12 14:26:24 -2882.737399* 0.0223 FIRE: 13 14:26:24 -2882.737685* 0.0147 FIRE: 14 14:26:24 -2882.737953* 0.0078 FIRE: 15 14:26:25 -2882.738181* 0.0065 FIRE: 16 14:26:25 -2882.738360* 0.0113 FIRE: 17 14:26:25 -2882.738503* 0.0181 FIRE: 18 14:26:25 -2882.738636* 0.0221 FIRE: 19 14:26:25 -2882.738778* 0.0224 FIRE: 20 14:26:25 -2882.738921* 0.0185 FIRE: 21 14:26:25 -2882.739022* 0.0106 FIRE: 22 14:26:25 -2882.739027* 0.0045 FIRE: 23 14:26:25 -2882.739034* 0.0043 FIRE: 24 14:26:25 -2882.739048* 0.0039 FIRE: 25 14:26:26 -2882.739067* 0.0033 FIRE: 26 14:26:26 -2882.739088* 0.0027 FIRE: 27 14:26:26 -2882.739108* 0.0022 FIRE: 28 14:26:26 -2882.739127* 0.0019 FIRE: 29 14:26:26 -2882.739142* 0.0017 FIRE: 30 14:26:26 -2882.739154* 0.0016 FIRE: 31 14:26:26 -2882.739162* 0.0016 FIRE: 32 14:26:26 -2882.739167* 0.0018 FIRE: 33 14:26:26 -2882.739170* 0.0019 FIRE: 34 14:26:26 -2882.739171* 0.0018 FIRE: 35 14:26:27 -2882.739172* 0.0018 FIRE: 36 14:26:27 -2882.739173* 0.0017 FIRE: 37 14:26:27 -2882.739175* 0.0016 FIRE: 38 14:26:27 -2882.739176* 0.0015 FIRE: 39 14:26:27 -2882.739178* 0.0013 FIRE: 40 14:26:27 -2882.739179* 0.0011 FIRE: 41 14:26:27 -2882.739181* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.743316 Iterations: 640 Function evaluations: 1068 Current VFE: 1.743315786966832 Energy of Supercell: -2890.2641522384642 Unrelaxed Cell Volume: 5453.7547987346325 Current Relaxed Cell Volume: 5450.594800465771 Current Relaxation Volume: 3.1599982688612727 Current Cell: [[ 1.75987288e+01 0.00000000e+00 0.00000000e+00] [ 3.04689211e-07 1.75987289e+01 0.00000000e+00] [-4.19501531e-07 -2.80150385e-08 1.75987288e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:45 -2882.740308* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.743316 Iterations: 127 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:00 -2882.740308* 0.0009 FIRE: 1 14:28:00 -2882.740308* 0.0008 FIRE: 2 14:28:00 -2882.740309* 0.0007 FIRE: 3 14:28:00 -2882.740310* 0.0005 FIRE: 4 14:28:00 -2882.740310* 0.0003 FIRE: 5 14:28:00 -2882.740311* 0.0002 FIRE: 6 14:28:00 -2882.740311* 0.0002 FIRE: 7 14:28:00 -2882.740311* 0.0004 FIRE: 8 14:28:00 -2882.740311* 0.0005 FIRE: 9 14:28:00 -2882.740311* 0.0005 FIRE: 10 14:28:00 -2882.740311* 0.0004 FIRE: 11 14:28:00 -2882.740311* 0.0004 FIRE: 12 14:28:00 -2882.740311* 0.0004 FIRE: 13 14:28:00 -2882.740311* 0.0003 FIRE: 14 14:28:01 -2882.740311* 0.0002 FIRE: 15 14:28:01 -2882.740311* 0.0002 FIRE: 16 14:28:01 -2882.740311* 0.0001 FIRE: 17 14:28:01 -2882.740311* 0.0000 FIRE: 18 14:28:01 -2882.740311* 0.0001 FIRE: 19 14:28:01 -2882.740311* 0.0001 FIRE: 20 14:28:01 -2882.740311* 0.0001 Optimization terminated successfully. Current function value: 1.743313 Iterations: 146 Function evaluations: 374 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7433125668258072 Vacancy Formation Energy (unrelaxed): 1.772616925391958 Unrelaxed Cell Volume: 5453.7547987346325 Relaxed Cell Volume: 5450.594800465771 Relaxation Volume: 3.1599982688612727 Relaxed Cell Vector: [17.598728923511388, 3.1327297881921835e-07, 17.598729202782504, -4.201165872562405e-07, -2.870819679006108e-08, 17.59872906032367] Unrelaxed Cell Vector: [17.60212913155556, 0.0, 17.60212913155556, 0.0, 0.0, 17.60212913155556] Relaxed Cell: [[ 1.75987289e+01 0.00000000e+00 0.00000000e+00] [ 3.13272979e-07 1.75987292e+01 0.00000000e+00] [-4.20116587e-07 -2.87081968e-08 1.75987291e+01]] Unrelaxed Cell: [[17.60212913 0. 0. ] [ 0. 17.60212913 0. ] [ 0. 0. 17.60212913]] Supercell Size: 6 Unrelaxed Cell: [[21.12255496 0. 0. ] [ 0. 21.12255496 0. ] [ 0. 0. 21.12255496]] Unrelaxed Cell Vector: [21.122554957866672, 0.0, 21.122554957866672, 0.0, 0.0, 21.122554957866672] Unrelaxed Cell Energy: -4994.376455068082 Energy of Unrelaxed Cell With Vacancy: -4994.376455068082 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:23 -4986.823310* 0.1230 FIRE: 1 14:28:23 -4986.826597* 0.1152 FIRE: 2 14:28:24 -4986.832189* 0.1000 FIRE: 3 14:28:24 -4986.838478* 0.0782 FIRE: 4 14:28:24 -4986.843814* 0.0513 FIRE: 5 14:28:24 -4986.847105* 0.0240 FIRE: 6 14:28:24 -4986.848251* 0.0494 FIRE: 7 14:28:24 -4986.848346* 0.0480 FIRE: 8 14:28:24 -4986.848526* 0.0451 FIRE: 9 14:28:24 -4986.848776* 0.0410 FIRE: 10 14:28:24 -4986.849072* 0.0357 FIRE: 11 14:28:24 -4986.849390* 0.0294 FIRE: 12 14:28:24 -4986.849703* 0.0223 FIRE: 13 14:28:25 -4986.849990* 0.0147 FIRE: 14 14:28:25 -4986.850260* 0.0078 FIRE: 15 14:28:25 -4986.850492* 0.0065 FIRE: 16 14:28:25 -4986.850680* 0.0113 FIRE: 17 14:28:25 -4986.850836* 0.0181 FIRE: 18 14:28:25 -4986.850991* 0.0221 FIRE: 19 14:28:25 -4986.851165* 0.0225 FIRE: 20 14:28:25 -4986.851353* 0.0188 FIRE: 21 14:28:25 -4986.851510* 0.0109 FIRE: 22 14:28:25 -4986.851578* 0.0047 FIRE: 23 14:28:25 -4986.851586* 0.0045 FIRE: 24 14:28:26 -4986.851600* 0.0040 FIRE: 25 14:28:26 -4986.851619* 0.0034 FIRE: 26 14:28:26 -4986.851641* 0.0027 FIRE: 27 14:28:26 -4986.851664* 0.0020 FIRE: 28 14:28:26 -4986.851684* 0.0016 FIRE: 29 14:28:26 -4986.851702* 0.0017 FIRE: 30 14:28:26 -4986.851717* 0.0017 FIRE: 31 14:28:26 -4986.851729* 0.0015 FIRE: 32 14:28:26 -4986.851738* 0.0018 FIRE: 33 14:28:26 -4986.851745* 0.0017 FIRE: 34 14:28:26 -4986.851749* 0.0015 FIRE: 35 14:28:26 -4986.851749* 0.0015 FIRE: 36 14:28:27 -4986.851750* 0.0014 FIRE: 37 14:28:27 -4986.851751* 0.0013 FIRE: 38 14:28:27 -4986.851752* 0.0012 FIRE: 39 14:28:27 -4986.851754* 0.0010 FIRE: 40 14:28:27 -4986.851756* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.743520 Iterations: 430 Function evaluations: 766 Current VFE: 1.7435196539709068 Energy of Supercell: -4994.376455068082 Unrelaxed Cell Volume: 9424.088292213437 Current Relaxed Cell Volume: 9420.932874349015 Current Relaxation Volume: 3.1554178644219064 Current Cell: [[ 2.11201970e+01 0.00000000e+00 0.00000000e+00] [ 3.89797892e-07 2.11201974e+01 0.00000000e+00] [-2.33641296e-07 5.47494613e-07 2.11201974e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:37 -4986.852407* 0.0010 FIRE: 1 14:29:37 -4986.852408* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.743519 Iterations: 107 Function evaluations: 257 Current VFE: 1.7435189676234586 Energy of Supercell: -4994.376455068082 Unrelaxed Cell Volume: 9424.088292213437 Current Relaxed Cell Volume: 9420.932874701337 Current Relaxation Volume: 3.15541751210003 Current Cell: [[ 2.11201970e+01 0.00000000e+00 0.00000000e+00] [ 3.89874516e-07 2.11201974e+01 0.00000000e+00] [-2.39178896e-07 5.47436763e-07 2.11201974e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:00 -4986.852408* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.743519 Iterations: 90 Function evaluations: 243 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:23 -4986.852408* 0.0009 FIRE: 1 14:30:23 -4986.852408* 0.0009 FIRE: 2 14:30:23 -4986.852409* 0.0007 FIRE: 3 14:30:23 -4986.852411* 0.0006 FIRE: 4 14:30:23 -4986.852412* 0.0003 FIRE: 5 14:30:23 -4986.852413* 0.0002 FIRE: 6 14:30:23 -4986.852413* 0.0003 FIRE: 7 14:30:23 -4986.852413* 0.0004 FIRE: 8 14:30:23 -4986.852414* 0.0006 FIRE: 9 14:30:23 -4986.852414* 0.0007 FIRE: 10 14:30:23 -4986.852414* 0.0006 FIRE: 11 14:30:24 -4986.852415* 0.0003 FIRE: 12 14:30:24 -4986.852415* 0.0003 FIRE: 13 14:30:24 -4986.852415* 0.0003 FIRE: 14 14:30:24 -4986.852415* 0.0002 FIRE: 15 14:30:24 -4986.852415* 0.0002 FIRE: 16 14:30:24 -4986.852415* 0.0002 FIRE: 17 14:30:24 -4986.852415* 0.0001 FIRE: 18 14:30:24 -4986.852415* 0.0001 FIRE: 19 14:30:24 -4986.852415* 0.0001 FIRE: 20 14:30:24 -4986.852415* 0.0000 Optimization terminated successfully. Current function value: 1.743512 Iterations: 148 Function evaluations: 386 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.7435117050699773 Vacancy Formation Energy (unrelaxed): 1.7726169253946864 Unrelaxed Cell Volume: 9424.088292213437 Relaxed Cell Volume: 9420.932874701337 Relaxation Volume: 3.15541751210003 Relaxed Cell Vector: [21.120195832597446, 3.9373605198983757e-07, 21.120196169984855, -2.4513441978752773e-07, 5.445665950717639e-07, 21.120196173531856] Unrelaxed Cell Vector: [21.122554957866672, 0.0, 21.122554957866672, 0.0, 0.0, 21.122554957866672] Relaxed Cell: [[ 2.11201958e+01 0.00000000e+00 0.00000000e+00] [ 3.93736052e-07 2.11201962e+01 0.00000000e+00] [-2.45134420e-07 5.44566595e-07 2.11201962e+01]] Unrelaxed Cell: [[21.12255496 0. 0. ] [ 0. 21.12255496 0. ] [ 0. 0. 21.12255496]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7726169253930948, 1.772616925391958, 1.7726169253946864] Formation Energy By Size: [1.7429034036667872, 1.7433125668258072, 1.7435117050699773] Relaxation Volume By Size: [3.164858953283783, 3.1599982688612727, 3.15541751210003] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.77261693 1.77261693] Fitting Results: (array([1.77261693e+00, 1.49081557e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.7429034 1.74331257] Fitting Results: (array([ 1.74374185, -0.05366074]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.16485895 3.15999827] Fitting Results: (array([3.15489853, 0.63746681]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.77261693 1.77261693] Fitting Results: (array([ 1.77261693e+00, -8.09556926e-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: [1.74331257 1.74351171] Fitting Results: (array([ 1.74378525, -0.05908497]), 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: [3.15999827 3.15541751] Fitting Results: (array([3.14912526, 1.35912563]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.77261693 1.77261693 1.77261693] Fitting Results: (array([ 1.77261693e+00, -9.46392637e-11]), array([3.1881986e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7429034 1.74331257 1.74351171] Fitting Results: (array([ 1.74376094, -0.05504011]), array([1.02058351e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.16485895 3.15999827 3.15541751] Fitting Results: (array([3.15235939, 0.82098316]), array([1.80649176e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.77261693 1.77261693 1.77261693] Fitting Results: (array([ 1.77261693e+00, -4.96752650e-09, 1.69169526e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.7429034 1.74331257 1.74351171] Fitting Results: (array([ 1.74382031, -0.08261019, 0.09571362]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.16485895 3.15999827 3.15541751] Fitting Results: (array([ 3.14446077, 4.48900296, -12.73407616]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.77261693 1.77261693 1.77261693] Fitting Results: (array([ 1.77261693e+00, -2.66657550e-09, 3.27005741e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.7429034 1.74331257 1.74351171] Fitting Results: (array([ 1.7438101 , -0.06959175, 0.18501501]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.16485895 3.15999827 3.15541751] Fitting Results: (array([ 3.14581921, 2.75698385, -24.61504801]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.77261693 1.77261693 1.77261693] Fitting Results: (array([ 1.77261693e+00, -1.91075320e-09, 8.71920228e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.7429034 1.74331257 1.74351171] Fitting Results: (array([ 1.74380352, -0.06531542, 0.49331957]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.16485895 3.15999827 3.15541751] Fitting Results: (array([ 3.14669441, 2.18804575, -65.63297084]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.7726169253907642, 1.772616925398434], [1.772616925394138], [1.7726169254046322], [1.7726169254028274], [1.7726169254016633]] Formation Energy Fits By Size: [[1.7437418527631385, 1.7437852466141677], [1.7437609378568042], [1.7438203065467859], [1.7438100960052834], [1.743803517709336]] Relaxation Volume Fits By Size: [[3.1548985343851936, 3.1491252638016207], [3.1523593863899926], [3.1444607670387317], [3.14581921339703], [3.1466944130295866]] [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" 1.772616925398434 "source-unit" "eV" "source-std-uncert-value" 7.262553481271342e-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" [ "fcc" ] } "host-a" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-c" { "source-value" 3.520425826311112 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.78052830447697 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520425826311112 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 1.7437852466141677 "source-unit" "eV" "source-std-uncert-value" 3.580423938951408e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-c" { "source-value" 3.520425826311112 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.78052830447697 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520425826311112 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.1491252638016207 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004926666695577652 } "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" [ "fcc" ] } "host-a" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-b" { "source-value" 3.520425826311112 "source-unit" "angstrom" } "host-c" { "source-value" 3.520425826311112 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]