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 MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 [3.521391749382019] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Unrelaxed Cell Energy: -1139.2000001501428 Energy of Unrelaxed Cell With Vacancy: -1139.2000001501428 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:26 -1133.239223* 0.0304 FIRE: 1 14:13:26 -1133.239567* 0.0272 FIRE: 2 14:13:26 -1133.240128* 0.0213 FIRE: 3 14:13:26 -1133.240718* 0.0153 FIRE: 4 14:13:26 -1133.241183* 0.0155 FIRE: 5 14:13:26 -1133.241477* 0.0134 FIRE: 6 14:13:26 -1133.241645* 0.0092 FIRE: 7 14:13:26 -1133.241732* 0.0104 FIRE: 8 14:13:26 -1133.241745* 0.0102 FIRE: 9 14:13:26 -1133.241768* 0.0096 FIRE: 10 14:13:26 -1133.241800* 0.0087 FIRE: 11 14:13:26 -1133.241835* 0.0076 FIRE: 12 14:13:26 -1133.241871* 0.0063 FIRE: 13 14:13:26 -1133.241902* 0.0049 FIRE: 14 14:13:26 -1133.241927* 0.0033 FIRE: 15 14:13:26 -1133.241944* 0.0024 FIRE: 16 14:13:26 -1133.241953* 0.0027 FIRE: 17 14:13:26 -1133.241955* 0.0034 FIRE: 18 14:13:26 -1133.241955* 0.0033 FIRE: 19 14:13:26 -1133.241957* 0.0032 FIRE: 20 14:13:26 -1133.241959* 0.0031 FIRE: 21 14:13:26 -1133.241961* 0.0029 FIRE: 22 14:13:26 -1133.241964* 0.0026 FIRE: 23 14:13:26 -1133.241967* 0.0023 FIRE: 24 14:13:26 -1133.241970* 0.0020 FIRE: 25 14:13:26 -1133.241973* 0.0016 FIRE: 26 14:13:26 -1133.241975* 0.0011 FIRE: 27 14:13:26 -1133.241978* 0.0006 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507544 Iterations: 485 Function evaluations: 841 Current VFE: 1.5075436286251716 Energy of Supercell: -1139.2000001501428 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.104848334956 Current Relaxation Volume: 1.5166845731550893 Current Cell: [[ 1.40830184e+01 0.00000000e+00 0.00000000e+00] [ 1.12877153e-07 1.40830185e+01 0.00000000e+00] [-4.92450714e-07 -1.09208414e-07 1.40830183e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:33 -1133.242457* 0.0015 FIRE: 1 14:13:33 -1133.242457* 0.0014 FIRE: 2 14:13:33 -1133.242459* 0.0012 FIRE: 3 14:13:33 -1133.242461* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 130 Function evaluations: 315 Current VFE: 1.5075394179427803 Energy of Supercell: -1139.2000001501428 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.1028893221246 Current Relaxation Volume: 1.5186435859864105 Current Cell: [[ 1.40830152e+01 0.00000000e+00 0.00000000e+00] [ 1.12326036e-07 1.40830152e+01 0.00000000e+00] [-4.95242171e-07 -1.11809597e-07 1.40830149e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:36 -1133.242461* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 106 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:39 -1133.242461* 0.0008 FIRE: 1 14:13:39 -1133.242461* 0.0008 FIRE: 2 14:13:39 -1133.242462* 0.0007 FIRE: 3 14:13:39 -1133.242463* 0.0005 FIRE: 4 14:13:39 -1133.242464* 0.0004 FIRE: 5 14:13:39 -1133.242465* 0.0003 FIRE: 6 14:13:39 -1133.242466* 0.0002 FIRE: 7 14:13:39 -1133.242467* 0.0002 FIRE: 8 14:13:39 -1133.242467* 0.0001 FIRE: 9 14:13:39 -1133.242467* 0.0001 FIRE: 10 14:13:39 -1133.242467* 0.0001 FIRE: 11 14:13:39 -1133.242467* 0.0001 FIRE: 12 14:13:39 -1133.242467* 0.0001 FIRE: 13 14:13:39 -1133.242467* 0.0001 FIRE: 14 14:13:39 -1133.242467* 0.0001 FIRE: 15 14:13:39 -1133.242467* 0.0001 FIRE: 16 14:13:39 -1133.242467* 0.0001 FIRE: 17 14:13:39 -1133.242467* 0.0001 FIRE: 18 14:13:39 -1133.242467* 0.0000 FIRE: 19 14:13:39 -1133.242467* 0.0000 FIRE: 20 14:13:39 -1133.242467* 0.0000 Optimization terminated successfully. Current function value: 1.507533 Iterations: 178 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.50753286499571 Vacancy Formation Energy (unrelaxed): 1.510777289495536 Unrelaxed Cell Volume: 2794.621532908111 Relaxed Cell Volume: 2793.1028893221246 Relaxation Volume: 1.5186435859864105 Relaxed Cell Vector: [14.08300759617278, 1.1455828232951592e-07, 14.08300827848527, -4.942448491802148e-07, -1.1321961901645426e-07, 14.083007982437664] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Relaxed Cell: [[ 1.40830076e+01 0.00000000e+00 0.00000000e+00] [ 1.14558282e-07 1.40830083e+01 0.00000000e+00] [-4.94244849e-07 -1.13219619e-07 1.40830080e+01]] Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Supercell Size: 5 Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Unrelaxed Cell Energy: -2225.000000293257 Energy of Unrelaxed Cell With Vacancy: -2225.000000293257 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:43 -2219.039223* 0.0304 FIRE: 1 14:13:43 -2219.039567* 0.0272 FIRE: 2 14:13:43 -2219.040128* 0.0213 FIRE: 3 14:13:43 -2219.040718* 0.0153 FIRE: 4 14:13:43 -2219.041183* 0.0155 FIRE: 5 14:13:43 -2219.041478* 0.0134 FIRE: 6 14:13:43 -2219.041648* 0.0092 FIRE: 7 14:13:43 -2219.041744* 0.0104 FIRE: 8 14:13:43 -2219.041776* 0.0092 FIRE: 9 14:13:43 -2219.041790* 0.0089 FIRE: 10 14:13:43 -2219.041816* 0.0083 FIRE: 11 14:13:43 -2219.041851* 0.0075 FIRE: 12 14:13:43 -2219.041893* 0.0063 FIRE: 13 14:13:43 -2219.041936* 0.0052 FIRE: 14 14:13:43 -2219.041978* 0.0047 FIRE: 15 14:13:43 -2219.042014* 0.0041 FIRE: 16 14:13:43 -2219.042045* 0.0032 FIRE: 17 14:13:43 -2219.042066* 0.0020 FIRE: 18 14:13:43 -2219.042074* 0.0024 FIRE: 19 14:13:43 -2219.042072* 0.0032 FIRE: 20 14:13:43 -2219.042073* 0.0031 FIRE: 21 14:13:43 -2219.042074* 0.0030 FIRE: 22 14:13:43 -2219.042076* 0.0028 FIRE: 23 14:13:43 -2219.042079* 0.0026 FIRE: 24 14:13:43 -2219.042082* 0.0023 FIRE: 25 14:13:43 -2219.042085* 0.0020 FIRE: 26 14:13:43 -2219.042088* 0.0016 FIRE: 27 14:13:43 -2219.042091* 0.0014 FIRE: 28 14:13:43 -2219.042094* 0.0013 FIRE: 29 14:13:43 -2219.042097* 0.0011 FIRE: 30 14:13:43 -2219.042099* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507656 Iterations: 357 Function evaluations: 666 Current VFE: 1.5076561040577872 Energy of Supercell: -2225.000000293257 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.730805668883 Current Relaxation Volume: 1.5143757922760415 Current Cell: [[ 1.76053302e+01 0.00000000e+00 0.00000000e+00] [ 3.30081941e-08 1.76053306e+01 0.00000000e+00] [ 9.39786448e-07 -1.72377479e-07 1.76053300e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:53 -2219.042344* 0.0016 FIRE: 1 14:13:53 -2219.042345* 0.0014 FIRE: 2 14:13:53 -2219.042346* 0.0011 FIRE: 3 14:13:53 -2219.042347* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 142 Function evaluations: 319 Current VFE: 1.5076531808949767 Energy of Supercell: -2225.000000293257 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.728740313203 Current Relaxation Volume: 1.5164411479554474 Current Cell: [[ 1.76053273e+01 0.00000000e+00 0.00000000e+00] [ 3.36373963e-08 1.76053284e+01 0.00000000e+00] [ 9.39660803e-07 -1.74303191e-07 1.76053284e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:58 -2219.042347* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 106 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:02 -2219.042347* 0.0007 FIRE: 1 14:14:02 -2219.042347* 0.0007 FIRE: 2 14:14:02 -2219.042348* 0.0006 FIRE: 3 14:14:02 -2219.042349* 0.0004 FIRE: 4 14:14:02 -2219.042350* 0.0003 FIRE: 5 14:14:02 -2219.042350* 0.0002 FIRE: 6 14:14:02 -2219.042351* 0.0002 FIRE: 7 14:14:02 -2219.042352* 0.0002 FIRE: 8 14:14:02 -2219.042353* 0.0001 FIRE: 9 14:14:02 -2219.042353* 0.0001 FIRE: 10 14:14:02 -2219.042353* 0.0001 FIRE: 11 14:14:02 -2219.042353* 0.0001 FIRE: 12 14:14:02 -2219.042353* 0.0001 FIRE: 13 14:14:02 -2219.042353* 0.0001 FIRE: 14 14:14:02 -2219.042353* 0.0001 FIRE: 15 14:14:02 -2219.042353* 0.0000 FIRE: 16 14:14:02 -2219.042353* 0.0000 FIRE: 17 14:14:02 -2219.042353* 0.0000 FIRE: 18 14:14:02 -2219.042353* 0.0000 FIRE: 19 14:14:02 -2219.042353* 0.0000 FIRE: 20 14:14:02 -2219.042353* 0.0000 Optimization terminated successfully. Current function value: 1.507647 Iterations: 184 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5076469814689517 Vacancy Formation Energy (unrelaxed): 1.510777289496673 Unrelaxed Cell Volume: 5458.245181461159 Relaxed Cell Volume: 5456.728740313203 Relaxation Volume: 1.5164411479554474 Relaxed Cell Vector: [17.605323769721196, 3.431323934738161e-08, 17.605324043141145, 9.59576911815609e-07, -1.7790897540612564e-07, 17.605324600771908] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Relaxed Cell: [[ 1.76053238e+01 0.00000000e+00 0.00000000e+00] [ 3.43132393e-08 1.76053240e+01 0.00000000e+00] [ 9.59576912e-07 -1.77908975e-07 1.76053246e+01]] Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Supercell Size: 6 Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Unrelaxed Cell Energy: -3844.80000050662 Energy of Unrelaxed Cell With Vacancy: -3844.80000050662 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:09 -3838.839223* 0.0304 FIRE: 1 14:14:09 -3838.839568* 0.0272 FIRE: 2 14:14:09 -3838.840129* 0.0213 FIRE: 3 14:14:09 -3838.840718* 0.0153 FIRE: 4 14:14:09 -3838.841183* 0.0155 FIRE: 5 14:14:09 -3838.841478* 0.0134 FIRE: 6 14:14:09 -3838.841649* 0.0092 FIRE: 7 14:14:09 -3838.841745* 0.0104 FIRE: 8 14:14:09 -3838.841778* 0.0092 FIRE: 9 14:14:09 -3838.841791* 0.0089 FIRE: 10 14:14:09 -3838.841817* 0.0083 FIRE: 11 14:14:09 -3838.841853* 0.0075 FIRE: 12 14:14:09 -3838.841896* 0.0063 FIRE: 13 14:14:09 -3838.841940* 0.0052 FIRE: 14 14:14:09 -3838.841984* 0.0047 FIRE: 15 14:14:09 -3838.842022* 0.0041 FIRE: 16 14:14:09 -3838.842056* 0.0032 FIRE: 17 14:14:09 -3838.842081* 0.0020 FIRE: 18 14:14:09 -3838.842096* 0.0024 FIRE: 19 14:14:09 -3838.842100* 0.0032 FIRE: 20 14:14:10 -3838.842101* 0.0031 FIRE: 21 14:14:10 -3838.842102* 0.0030 FIRE: 22 14:14:10 -3838.842105* 0.0028 FIRE: 23 14:14:10 -3838.842107* 0.0026 FIRE: 24 14:14:10 -3838.842111* 0.0023 FIRE: 25 14:14:10 -3838.842114* 0.0020 FIRE: 26 14:14:10 -3838.842118* 0.0016 FIRE: 27 14:14:10 -3838.842121* 0.0013 FIRE: 28 14:14:10 -3838.842125* 0.0013 FIRE: 29 14:14:10 -3838.842129* 0.0011 FIRE: 30 14:14:10 -3838.842133* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507726 Iterations: 254 Function evaluations: 501 Current VFE: 1.5077257012585505 Energy of Supercell: -3844.80000050662 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.33606555808 Current Relaxation Volume: 1.5116080068091833 Current Cell: [[2.11272220e+01 0.00000000e+00 0.00000000e+00] [4.87696062e-06 2.11272204e+01 0.00000000e+00] [2.12161779e-05 1.73100266e-05 2.11272227e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:22 -3838.842275* 0.0014 FIRE: 1 14:14:22 -3838.842276* 0.0012 FIRE: 2 14:14:22 -3838.842278* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 205 Function evaluations: 418 Current VFE: 1.5077227546548784 Energy of Supercell: -3844.80000050662 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.334649907008 Current Relaxation Volume: 1.5130236578806944 Current Cell: [[2.11272205e+01 0.00000000e+00 0.00000000e+00] [8.91565516e-06 2.11272220e+01 0.00000000e+00] [6.44581371e-07 1.53050611e-06 2.11272195e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:31 -3838.842278* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 164 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:39 -3838.842278* 0.0010 FIRE: 1 14:14:39 -3838.842279* 0.0009 FIRE: 2 14:14:39 -3838.842280* 0.0007 FIRE: 3 14:14:39 -3838.842282* 0.0005 FIRE: 4 14:14:39 -3838.842285* 0.0004 FIRE: 5 14:14:39 -3838.842288* 0.0004 FIRE: 6 14:14:39 -3838.842291* 0.0003 FIRE: 7 14:14:39 -3838.842294* 0.0003 FIRE: 8 14:14:39 -3838.842297* 0.0002 FIRE: 9 14:14:40 -3838.842300* 0.0002 FIRE: 10 14:14:40 -3838.842302* 0.0001 FIRE: 11 14:14:40 -3838.842303* 0.0001 FIRE: 12 14:14:40 -3838.842302* 0.0002 FIRE: 13 14:14:40 -3838.842302* 0.0002 FIRE: 14 14:14:40 -3838.842302* 0.0001 FIRE: 15 14:14:40 -3838.842302* 0.0001 FIRE: 16 14:14:40 -3838.842302* 0.0001 FIRE: 17 14:14:40 -3838.842302* 0.0001 FIRE: 18 14:14:40 -3838.842302* 0.0001 FIRE: 19 14:14:40 -3838.842302* 0.0001 FIRE: 20 14:14:40 -3838.842303* 0.0001 Optimization terminated successfully. Current function value: 1.507698 Iterations: 179 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5076979421719443 Vacancy Formation Energy (unrelaxed): 1.5107772894939444 Unrelaxed Cell Volume: 9431.84767356489 Relaxed Cell Volume: 9430.334649907008 Relaxation Volume: 1.5130236578806944 Relaxed Cell Vector: [21.127216272083253, 8.765197941348765e-06, 21.12721637575076, 6.534785498435422e-07, 1.5715504470853638e-06, 21.127216411000312] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Relaxed Cell: [[2.11272163e+01 0.00000000e+00 0.00000000e+00] [8.76519794e-06 2.11272164e+01 0.00000000e+00] [6.53478550e-07 1.57155045e-06 2.11272164e+01]] Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.510777289495536, 1.510777289496673, 1.5107772894939444] Formation Energy By Size: [1.50753286499571, 1.5076469814689517, 1.5076979421719443] Relaxation Volume By Size: [1.5186435859864105, 1.5164411479554474, 1.5130236578806944] [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: [1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, -1.49081572e-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: [1.50753286 1.50764698] Fitting Results: (array([ 1.50776671, -0.01496609]), 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: [1.51864359 1.51644115] Fitting Results: (array([1.51413039, 0.28884433]), 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: [1.51077729 1.51077729] Fitting Results: (array([1.51077729e+00, 8.09463757e-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: [1.50764698 1.50769794] Fitting Results: (array([ 1.50776794, -0.01512021]), 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: [1.51644115 1.51302366] Fitting Results: (array([1.5083293 , 1.01398057]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([1.51077729e+00, 9.47144795e-11]), array([3.1875277e-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: [1.50753286 1.50764698 1.50769794] Fitting Results: (array([ 1.50776725, -0.01500529]), array([8.23862607e-14]), 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: [1.51864359 1.51644115 1.51302366] Fitting Results: (array([1.51157901, 0.47324498]), array([1.82394339e-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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 4.96708899e-09, -1.69151726e-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: [1.50753286 1.50764698 1.50769794] Fitting Results: (array([ 1.50776894, -0.01578861, 0.00271942]), 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: [1.51864359 1.51644115 1.51302366] Fitting Results: (array([ 1.50364233, 4.15893966, -12.79543714]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 2.66638012e-09, -3.26971333e-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: [1.50753286 1.50764698 1.50769794] Fitting Results: (array([ 1.50776865, -0.01541873, 0.00525666]), 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: [1.51864359 1.51644115 1.51302366] Fitting Results: (array([ 1.50500732, 2.41857457, -24.73365916]), 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: [1.51077729 1.51077729 1.51077729] Fitting Results: (array([ 1.51077729e+00, 1.91063731e-09, -8.71828483e-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: [1.50753286 1.50764698 1.50769794] Fitting Results: (array([ 1.50776846, -0.01529723, 0.01401624]), 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: [1.51864359 1.51644115 1.51302366] Fitting Results: (array([ 1.50588674, 1.84689496, -65.94923275]), 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: [[1.5107772894978648, 1.5107772894901972], [1.5107772894944922], [1.5107772894840013], [1.5107772894858056], [1.5107772894869675]] Formation Energy Fits By Size: [[1.5077667102277614, 1.5077679431375937], [1.5077672524750867], [1.5077689392634182], [1.5077686491606337], [1.507768462257522]] Relaxation Volume Fits By Size: [[1.5141303933000099, 1.508329303382407], [1.5115790100552733], [1.503642330071497], [1.5050073222988052], [1.505886739206574]] [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" 1.5107772894901972 "source-unit" "eV" "source-std-uncert-value" 2.4812482934067565e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" 4.450000000586388 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" 1.5077679431375937 "source-unit" "eV" "source-std-uncert-value" 2.483247019552379e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" 4.450000000586388 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" 1.508329303382407 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007429141177451891 } "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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" ] } } ]