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 EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 [3.5224674642086033] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08986986 0. 0. ] [ 0. 14.08986986 0. ] [ 0. 0. 14.08986986]] Unrelaxed Cell Vector: [14.089869856834413, 0.0, 14.089869856834413, 0.0, 0.0, 14.089869856834413] Unrelaxed Cell Energy: -1138.8567313895544 Energy of Unrelaxed Cell With Vacancy: -1138.8567313895544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:17 -1132.944144* 0.3522 FIRE: 1 13:58:17 -1132.959108* 0.3124 FIRE: 2 13:58:17 -1132.982107* 0.2375 FIRE: 3 13:58:17 -1133.002762* 0.1332 FIRE: 4 13:58:17 -1133.011841* 0.0585 FIRE: 5 13:58:17 -1133.007725* 0.1135 FIRE: 6 13:58:17 -1133.008389* 0.1087 FIRE: 7 13:58:17 -1133.009610* 0.0993 FIRE: 8 13:58:17 -1133.011196* 0.0858 FIRE: 9 13:58:17 -1133.012901* 0.0688 FIRE: 10 13:58:17 -1133.014463* 0.0490 FIRE: 11 13:58:17 -1133.015656* 0.0273 FIRE: 12 13:58:17 -1133.016325* 0.0113 FIRE: 13 13:58:17 -1133.016432* 0.0182 FIRE: 14 13:58:17 -1133.016440* 0.0180 FIRE: 15 13:58:17 -1133.016456* 0.0176 FIRE: 16 13:58:17 -1133.016479* 0.0171 FIRE: 17 13:58:17 -1133.016507* 0.0163 FIRE: 18 13:58:17 -1133.016541* 0.0154 FIRE: 19 13:58:17 -1133.016580* 0.0144 FIRE: 20 13:58:17 -1133.016621* 0.0132 FIRE: 21 13:58:17 -1133.016668* 0.0118 FIRE: 22 13:58:17 -1133.016720* 0.0101 FIRE: 23 13:58:17 -1133.016775* 0.0080 FIRE: 24 13:58:17 -1133.016831* 0.0057 FIRE: 25 13:58:17 -1133.016885* 0.0056 FIRE: 26 13:58:17 -1133.016935* 0.0060 FIRE: 27 13:58:17 -1133.016981* 0.0061 FIRE: 28 13:58:17 -1133.017025* 0.0061 FIRE: 29 13:58:17 -1133.017070* 0.0058 FIRE: 30 13:58:17 -1133.017115* 0.0052 FIRE: 31 13:58:17 -1133.017154* 0.0042 FIRE: 32 13:58:17 -1133.017172* 0.0021 FIRE: 33 13:58:17 -1133.017172* 0.0021 FIRE: 34 13:58:17 -1133.017173* 0.0020 FIRE: 35 13:58:17 -1133.017174* 0.0019 FIRE: 36 13:58:17 -1133.017176* 0.0017 FIRE: 37 13:58:17 -1133.017177* 0.0015 FIRE: 38 13:58:17 -1133.017179* 0.0013 FIRE: 39 13:58:17 -1133.017181* 0.0010 FIRE: 40 13:58:17 -1133.017182* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390267 Iterations: 346 Function evaluations: 635 Current VFE: 1.3902665889884247 Energy of Supercell: -1138.8567313895544 Unrelaxed Cell Volume: 2797.1834184897607 Current Relaxed Cell Volume: 2795.412685271478 Current Relaxation Volume: 1.7707332182826576 Current Cell: [[1.40868951e+01 0.00000000e+00 0.00000000e+00] [2.98377789e-05 1.40868996e+01 0.00000000e+00] [2.02350929e-05 2.40054759e-05 1.40868935e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1133.017806* 0.0017 FIRE: 1 13:58:19 -1133.017807* 0.0015 FIRE: 2 13:58:19 -1133.017808* 0.0012 FIRE: 3 13:58:19 -1133.017810* 0.0010 FIRE: 4 13:58:19 -1133.017812* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390260 Iterations: 327 Function evaluations: 592 Current VFE: 1.390260486322859 Energy of Supercell: -1138.8567313895544 Unrelaxed Cell Volume: 2797.1834184897607 Current Relaxed Cell Volume: 2795.408935016546 Current Relaxation Volume: 1.7744834732147865 Current Cell: [[1.40868901e+01 0.00000000e+00 0.00000000e+00] [1.66304529e-07 1.40868892e+01 0.00000000e+00] [4.10944168e-07 4.14049121e-07 1.40868900e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:22 -1133.017812* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390260 Iterations: 114 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:23 -1133.017812* 0.0007 FIRE: 1 13:58:23 -1133.017812* 0.0007 FIRE: 2 13:58:23 -1133.017812* 0.0006 FIRE: 3 13:58:23 -1133.017813* 0.0004 FIRE: 4 13:58:23 -1133.017813* 0.0003 FIRE: 5 13:58:23 -1133.017813* 0.0001 FIRE: 6 13:58:23 -1133.017813* 0.0001 FIRE: 7 13:58:23 -1133.017813* 0.0002 FIRE: 8 13:58:23 -1133.017813* 0.0002 FIRE: 9 13:58:23 -1133.017813* 0.0002 FIRE: 10 13:58:23 -1133.017813* 0.0002 FIRE: 11 13:58:23 -1133.017813* 0.0002 FIRE: 12 13:58:23 -1133.017813* 0.0001 FIRE: 13 13:58:23 -1133.017813* 0.0001 FIRE: 14 13:58:23 -1133.017813* 0.0001 FIRE: 15 13:58:23 -1133.017813* 0.0001 FIRE: 16 13:58:23 -1133.017813* 0.0000 FIRE: 17 13:58:23 -1133.017813* 0.0000 FIRE: 18 13:58:23 -1133.017813* 0.0000 FIRE: 19 13:58:23 -1133.017813* 0.0000 FIRE: 20 13:58:23 -1133.017813* 0.0000 Optimization terminated successfully. Current function value: 1.390259 Iterations: 182 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.390258961095924 Vacancy Formation Energy (unrelaxed): 1.4639281766408203 Unrelaxed Cell Volume: 2797.1834184897607 Relaxed Cell Volume: 2795.408935016546 Relaxation Volume: 1.7744834732147865 Relaxed Cell Vector: [14.086887924843168, 1.6984560615552838e-07, 14.08688722120485, 4.0843530943656327e-07, 4.2832605198641703e-07, 14.086887664562884] Unrelaxed Cell Vector: [14.089869856834413, 0.0, 14.089869856834413, 0.0, 0.0, 14.089869856834413] Relaxed Cell: [[1.40868879e+01 0.00000000e+00 0.00000000e+00] [1.69845606e-07 1.40868872e+01 0.00000000e+00] [4.08435309e-07 4.28326052e-07 1.40868877e+01]] Unrelaxed Cell: [[14.08986986 0. 0. ] [ 0. 14.08986986 0. ] [ 0. 0. 14.08986986]] Supercell Size: 5 Unrelaxed Cell: [[17.61233732 0. 0. ] [ 0. 17.61233732 0. ] [ 0. 0. 17.61233732]] Unrelaxed Cell Vector: [17.612337321043018, 0.0, 17.612337321043018, 0.0, 0.0, 17.612337321043018] Unrelaxed Cell Energy: -2224.329553495236 Energy of Unrelaxed Cell With Vacancy: -2224.329553495236 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:25 -2218.416966* 0.3522 FIRE: 1 13:58:25 -2218.431930* 0.3124 FIRE: 2 13:58:25 -2218.454930* 0.2375 FIRE: 3 13:58:25 -2218.475586* 0.1332 FIRE: 4 13:58:25 -2218.484666* 0.0585 FIRE: 5 13:58:25 -2218.480553* 0.1135 FIRE: 6 13:58:25 -2218.481217* 0.1087 FIRE: 7 13:58:25 -2218.482438* 0.0993 FIRE: 8 13:58:25 -2218.484026* 0.0858 FIRE: 9 13:58:25 -2218.485732* 0.0687 FIRE: 10 13:58:25 -2218.487297* 0.0490 FIRE: 11 13:58:25 -2218.488492* 0.0273 FIRE: 12 13:58:25 -2218.489165* 0.0114 FIRE: 13 13:58:25 -2218.489276* 0.0182 FIRE: 14 13:58:25 -2218.489284* 0.0180 FIRE: 15 13:58:25 -2218.489300* 0.0176 FIRE: 16 13:58:25 -2218.489323* 0.0171 FIRE: 17 13:58:25 -2218.489352* 0.0163 FIRE: 18 13:58:25 -2218.489386* 0.0155 FIRE: 19 13:58:25 -2218.489425* 0.0144 FIRE: 20 13:58:25 -2218.489466* 0.0132 FIRE: 21 13:58:25 -2218.489514* 0.0118 FIRE: 22 13:58:25 -2218.489567* 0.0101 FIRE: 23 13:58:25 -2218.489624* 0.0080 FIRE: 24 13:58:25 -2218.489683* 0.0057 FIRE: 25 13:58:25 -2218.489741* 0.0056 FIRE: 26 13:58:25 -2218.489796* 0.0060 FIRE: 27 13:58:25 -2218.489849* 0.0062 FIRE: 28 13:58:25 -2218.489903* 0.0062 FIRE: 29 13:58:25 -2218.489960* 0.0059 FIRE: 30 13:58:25 -2218.490020* 0.0052 FIRE: 31 13:58:25 -2218.490078* 0.0043 FIRE: 32 13:58:25 -2218.490119* 0.0021 FIRE: 33 13:58:25 -2218.490130* 0.0030 FIRE: 34 13:58:25 -2218.490132* 0.0029 FIRE: 35 13:58:25 -2218.490134* 0.0028 FIRE: 36 13:58:25 -2218.490137* 0.0026 FIRE: 37 13:58:25 -2218.490141* 0.0023 FIRE: 38 13:58:25 -2218.490146* 0.0020 FIRE: 39 13:58:25 -2218.490150* 0.0017 FIRE: 40 13:58:25 -2218.490154* 0.0013 FIRE: 41 13:58:25 -2218.490158* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390417 Iterations: 381 Function evaluations: 695 Current VFE: 1.39041724937033 Energy of Supercell: -2224.329553495236 Unrelaxed Cell Volume: 5463.248864237813 Current Relaxed Cell Volume: 5461.4796260615 Current Relaxation Volume: 1.7692381763126832 Current Cell: [[ 1.76104356e+01 0.00000000e+00 0.00000000e+00] [-3.97561708e-07 1.76104362e+01 0.00000000e+00] [-3.00777181e-07 -6.52935391e-07 1.76104359e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -2218.490477* 0.0013 FIRE: 1 13:58:29 -2218.490479* 0.0012 FIRE: 2 13:58:29 -2218.490481* 0.0010 FIRE: 3 13:58:29 -2218.490485* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390410 Iterations: 135 Function evaluations: 314 Current VFE: 1.3904095049610987 Energy of Supercell: -2224.329553495236 Unrelaxed Cell Volume: 5463.248864237813 Current Relaxed Cell Volume: 5461.477499866246 Current Relaxation Volume: 1.7713643715669605 Current Cell: [[ 1.76104346e+01 0.00000000e+00 0.00000000e+00] [-4.07771146e-07 1.76104337e+01 0.00000000e+00] [-3.00038457e-07 -6.71135737e-07 1.76104325e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:31 -2218.490485* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390410 Iterations: 129 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:33 -2218.490485* 0.0009 FIRE: 1 13:58:33 -2218.490486* 0.0008 FIRE: 2 13:58:33 -2218.490487* 0.0007 FIRE: 3 13:58:33 -2218.490489* 0.0005 FIRE: 4 13:58:33 -2218.490491* 0.0004 FIRE: 5 13:58:33 -2218.490493* 0.0003 FIRE: 6 13:58:33 -2218.490494* 0.0002 FIRE: 7 13:58:33 -2218.490495* 0.0003 FIRE: 8 13:58:33 -2218.490496* 0.0004 FIRE: 9 13:58:33 -2218.490496* 0.0005 FIRE: 10 13:58:33 -2218.490496* 0.0005 FIRE: 11 13:58:33 -2218.490496* 0.0005 FIRE: 12 13:58:33 -2218.490496* 0.0004 FIRE: 13 13:58:33 -2218.490496* 0.0004 FIRE: 14 13:58:33 -2218.490496* 0.0003 FIRE: 15 13:58:33 -2218.490496* 0.0003 FIRE: 16 13:58:33 -2218.490497* 0.0002 FIRE: 17 13:58:33 -2218.490497* 0.0002 FIRE: 18 13:58:33 -2218.490497* 0.0001 FIRE: 19 13:58:33 -2218.490497* 0.0000 FIRE: 20 13:58:33 -2218.490497* 0.0001 Optimization terminated successfully. Current function value: 1.390398 Iterations: 177 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.3903976056039937 Vacancy Formation Energy (unrelaxed): 1.463928176635818 Unrelaxed Cell Volume: 5463.248864237813 Relaxed Cell Volume: 5461.477499866246 Relaxation Volume: 1.7713643715669605 Relaxed Cell Vector: [17.610430826149504, -4.0730850518533593e-07, 17.610430979103718, -3.0787053208748494e-07, -6.691962679186082e-07, 17.610431642251566] Unrelaxed Cell Vector: [17.612337321043018, 0.0, 17.612337321043018, 0.0, 0.0, 17.612337321043018] Relaxed Cell: [[ 1.76104308e+01 0.00000000e+00 0.00000000e+00] [-4.07308505e-07 1.76104310e+01 0.00000000e+00] [-3.07870532e-07 -6.69196268e-07 1.76104316e+01]] Unrelaxed Cell: [[17.61233732 0. 0. ] [ 0. 17.61233732 0. ] [ 0. 0. 17.61233732]] Supercell Size: 6 Unrelaxed Cell: [[21.13480479 0. 0. ] [ 0. 21.13480479 0. ] [ 0. 0. 21.13480479]] Unrelaxed Cell Vector: [21.13480478525162, 0.0, 21.13480478525162, 0.0, 0.0, 21.13480478525162] Unrelaxed Cell Energy: -3843.641468438978 Energy of Unrelaxed Cell With Vacancy: -3843.641468438978 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:36 -3837.728881* 0.3522 FIRE: 1 13:58:36 -3837.743845* 0.3124 FIRE: 2 13:58:36 -3837.766845* 0.2375 FIRE: 3 13:58:36 -3837.787501* 0.1332 FIRE: 4 13:58:36 -3837.796581* 0.0585 FIRE: 5 13:58:36 -3837.792468* 0.1135 FIRE: 6 13:58:36 -3837.793132* 0.1087 FIRE: 7 13:58:36 -3837.794354* 0.0993 FIRE: 8 13:58:36 -3837.795941* 0.0858 FIRE: 9 13:58:36 -3837.797647* 0.0687 FIRE: 10 13:58:36 -3837.799212* 0.0490 FIRE: 11 13:58:36 -3837.800407* 0.0273 FIRE: 12 13:58:36 -3837.801080* 0.0114 FIRE: 13 13:58:36 -3837.801192* 0.0182 FIRE: 14 13:58:36 -3837.801200* 0.0180 FIRE: 15 13:58:36 -3837.801216* 0.0176 FIRE: 16 13:58:36 -3837.801239* 0.0171 FIRE: 17 13:58:36 -3837.801268* 0.0163 FIRE: 18 13:58:36 -3837.801302* 0.0155 FIRE: 19 13:58:36 -3837.801341* 0.0144 FIRE: 20 13:58:36 -3837.801383* 0.0132 FIRE: 21 13:58:36 -3837.801431* 0.0118 FIRE: 22 13:58:36 -3837.801484* 0.0101 FIRE: 23 13:58:36 -3837.801541* 0.0080 FIRE: 24 13:58:36 -3837.801600* 0.0057 FIRE: 25 13:58:36 -3837.801659* 0.0056 FIRE: 26 13:58:36 -3837.801715* 0.0061 FIRE: 27 13:58:36 -3837.801769* 0.0062 FIRE: 28 13:58:36 -3837.801824* 0.0062 FIRE: 29 13:58:36 -3837.801883* 0.0059 FIRE: 30 13:58:36 -3837.801946* 0.0052 FIRE: 31 13:58:36 -3837.802009* 0.0043 FIRE: 32 13:58:36 -3837.802056* 0.0022 FIRE: 33 13:58:36 -3837.802077* 0.0029 FIRE: 34 13:58:36 -3837.802078* 0.0028 FIRE: 35 13:58:36 -3837.802081* 0.0027 FIRE: 36 13:58:36 -3837.802085* 0.0025 FIRE: 37 13:58:36 -3837.802089* 0.0023 FIRE: 38 13:58:36 -3837.802094* 0.0020 FIRE: 39 13:58:36 -3837.802100* 0.0016 FIRE: 40 13:58:36 -3837.802105* 0.0013 FIRE: 41 13:58:36 -3837.802111* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390514 Iterations: 356 Function evaluations: 652 Current VFE: 1.3905139732919451 Energy of Supercell: -3843.641468438978 Unrelaxed Cell Volume: 9440.494037402932 Current Relaxed Cell Volume: 9438.725547952412 Current Relaxation Volume: 1.7684894505200646 Current Cell: [[ 2.11334847e+01 0.00000000e+00 0.00000000e+00] [-3.70264355e-07 2.11334848e+01 0.00000000e+00] [-3.55902986e-07 -3.02100087e-08 2.11334854e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:42 -3837.802295* 0.0011 FIRE: 1 13:58:42 -3837.802298* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390512 Iterations: 120 Function evaluations: 287 Current VFE: 1.3905117643703306 Energy of Supercell: -3843.641468438978 Unrelaxed Cell Volume: 9440.494037402932 Current Relaxed Cell Volume: 9438.72552173931 Current Relaxation Volume: 1.7685156636216561 Current Cell: [[ 2.11334853e+01 0.00000000e+00 0.00000000e+00] [-3.73401349e-07 2.11334853e+01 0.00000000e+00] [-3.66098493e-07 -3.01217814e-08 2.11334843e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:45 -3837.802298* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.390512 Iterations: 101 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:47 -3837.802298* 0.0010 FIRE: 1 13:58:47 -3837.802300* 0.0009 FIRE: 2 13:58:47 -3837.802303* 0.0008 FIRE: 3 13:58:48 -3837.802309* 0.0007 FIRE: 4 13:58:48 -3837.802314* 0.0007 FIRE: 5 13:58:48 -3837.802320* 0.0006 FIRE: 6 13:58:48 -3837.802326* 0.0005 FIRE: 7 13:58:48 -3837.802331* 0.0004 FIRE: 8 13:58:48 -3837.802335* 0.0006 FIRE: 9 13:58:48 -3837.802339* 0.0008 FIRE: 10 13:58:48 -3837.802342* 0.0008 FIRE: 11 13:58:48 -3837.802344* 0.0005 FIRE: 12 13:58:48 -3837.802344* 0.0002 FIRE: 13 13:58:48 -3837.802344* 0.0002 FIRE: 14 13:58:48 -3837.802344* 0.0002 FIRE: 15 13:58:48 -3837.802344* 0.0002 FIRE: 16 13:58:48 -3837.802344* 0.0001 FIRE: 17 13:58:48 -3837.802345* 0.0001 FIRE: 18 13:58:48 -3837.802345* 0.0001 FIRE: 19 13:58:48 -3837.802345* 0.0001 FIRE: 20 13:58:48 -3837.802345* 0.0001 Optimization terminated successfully. Current function value: 1.390464 Iterations: 175 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.3904641756698766 Vacancy Formation Energy (unrelaxed): 1.4639281766440035 Unrelaxed Cell Volume: 9440.494037402932 Relaxed Cell Volume: 9438.72552173931 Relaxation Volume: 1.7685156636216561 Relaxed Cell Vector: [21.133480877690868, -3.815285202824984e-07, 21.13348179884303, -3.720529410949168e-07, -3.1166057163809526e-08, 21.133481883595827] Unrelaxed Cell Vector: [21.13480478525162, 0.0, 21.13480478525162, 0.0, 0.0, 21.13480478525162] Relaxed Cell: [[ 2.11334809e+01 0.00000000e+00 0.00000000e+00] [-3.81528520e-07 2.11334818e+01 0.00000000e+00] [-3.72052941e-07 -3.11660572e-08 2.11334819e+01]] Unrelaxed Cell: [[21.13480479 0. 0. ] [ 0. 21.13480479 0. ] [ 0. 0. 21.13480479]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4639281766408203, 1.463928176635818, 1.4639281766440035] Formation Energy By Size: [1.390258961095924, 1.3903976056039937, 1.3904641756698766] Relaxation Volume By Size: [1.7744834732147865, 1.7713643715669605, 1.7685156636216561] [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: [1.46392818 1.46392818] Fitting Results: (array([1.46392818e+00, 6.56041248e-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: [1.39025896 1.39039761] Fitting Results: (array([ 1.39054307, -0.01818289]), 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: [1.77448347 1.77136437] Fitting Results: (array([1.76809187, 0.40906251]), 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: [1.46392818 1.46392818] Fitting Results: (array([ 1.46392818e+00, -2.42867078e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.39039761 1.39046418] Fitting Results: (array([ 1.39055562, -0.01975156]), 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: [1.77136437 1.76851566] Fitting Results: (array([1.7646026 , 0.84522104]), 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: [1.46392818 1.46392818 1.46392818] Fitting Results: (array([ 1.46392818e+00, -1.28392187e-10]), array([3.30061397e-23]), 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: [1.39025896 1.39039761 1.39046418] Fitting Results: (array([ 1.39054859, -0.0185818 ]), array([8.53564335e-12]), 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: [1.77448347 1.77136437 1.76851566] Fitting Results: (array([1.76655725, 0.51997672]), array([6.59873778e-07]), 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: [1.46392818 1.46392818 1.46392818] Fitting Results: (array([ 1.46392818e+00, -1.58071281e-08, 5.44310631e-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: [1.39025896 1.39039761 1.39046418] Fitting Results: (array([ 1.39056576, -0.02655498, 0.0276801 ]), 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: [1.77448347 1.77136437 1.76851566] Fitting Results: (array([ 1.76178346, 2.73686657, -7.69626274]), 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: [1.46392818 1.46392818 1.46392818] Fitting Results: (array([ 1.46392818e+00, -8.40371381e-09, 1.05215582e-07]), 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: [1.39025896 1.39039761 1.39046418] Fitting Results: (array([ 1.3905628 , -0.02279009, 0.0535058 ]), 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: [1.77448347 1.77136437 1.76851566] Fitting Results: (array([ 1.76260448, 1.69006318, -14.87692349]), 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: [1.46392818 1.46392818 1.46392818] Fitting Results: (array([ 1.46392818e+00, -5.97182120e-09, 2.80544292e-07]), 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: [1.39025896 1.39039761 1.39046418] Fitting Results: (array([ 1.3905609 , -0.02155338, 0.14266656]), 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: [1.77448347 1.77136437 1.76851566] Fitting Results: (array([ 1.76313344, 1.3462065 , -39.66747029]), 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: [[1.463928176630569, 1.4639281766552477], [1.463928176641423], [1.463928176675186], [1.4639281766693797], [1.4639281766656376]] Formation Energy Fits By Size: [[1.390543068694427, 1.3905556180680672], [1.3905485880471853], [1.3905657572971013], [1.3905628044386351], [1.3905609020148624]] Relaxation Volume Fits By Size: [[1.7680918714774372, 1.7646026032572268], [1.7665572528799178], [1.7617834593971888], [1.7626044816649407], [1.7631334376908212]] [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" 1.4639281766552477 "source-unit" "eV" "source-std-uncert-value" 4.758870045407511e-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" 3.5224674642086033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5224674642086033 "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" 4.448659106990823 "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" 3.5224674642086033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5224674642086033 "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" 1.3905556180680672 "source-unit" "eV" "source-std-uncert-value" 4.8656843057417344e-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" 3.5224674642086033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5224674642086033 "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" 4.448659106990823 "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" 3.5224674642086033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5224674642086033 "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" 1.7646026032572268 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005396438987714099 } "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" 3.5224674642086033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5224674642086033 "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" ] } } ]