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_ShimParkCho_2003_NiW__MO_500937681860_002 [3.521391771733761] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556709 0. 0. ] [ 0. 14.08556709 0. ] [ 0. 0. 14.08556709]] Unrelaxed Cell Vector: [14.085567086935043, 0.0, 14.085567086935043, 0.0, 0.0, 14.085567086935043] Unrelaxed Cell Energy: -1139.2000000009155 Energy of Unrelaxed Cell With Vacancy: -1139.2000000009155 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:24 -1133.239223* 0.0304 FIRE: 1 14:13:24 -1133.239567* 0.0272 FIRE: 2 14:13:24 -1133.240128* 0.0213 FIRE: 3 14:13:24 -1133.240717* 0.0153 FIRE: 4 14:13:24 -1133.241182* 0.0155 FIRE: 5 14:13:24 -1133.241477* 0.0134 FIRE: 6 14:13:25 -1133.241645* 0.0092 FIRE: 7 14:13:25 -1133.241732* 0.0104 FIRE: 8 14:13:25 -1133.241745* 0.0102 FIRE: 9 14:13:25 -1133.241768* 0.0096 FIRE: 10 14:13:25 -1133.241800* 0.0087 FIRE: 11 14:13:25 -1133.241835* 0.0076 FIRE: 12 14:13:25 -1133.241871* 0.0063 FIRE: 13 14:13:25 -1133.241902* 0.0049 FIRE: 14 14:13:25 -1133.241927* 0.0033 FIRE: 15 14:13:25 -1133.241944* 0.0024 FIRE: 16 14:13:25 -1133.241953* 0.0027 FIRE: 17 14:13:25 -1133.241954* 0.0034 FIRE: 18 14:13:25 -1133.241955* 0.0033 FIRE: 19 14:13:25 -1133.241957* 0.0032 FIRE: 20 14:13:25 -1133.241959* 0.0031 FIRE: 21 14:13:25 -1133.241961* 0.0029 FIRE: 22 14:13:25 -1133.241964* 0.0026 FIRE: 23 14:13:25 -1133.241967* 0.0023 FIRE: 24 14:13:25 -1133.241970* 0.0020 FIRE: 25 14:13:25 -1133.241973* 0.0016 FIRE: 26 14:13:25 -1133.241975* 0.0011 FIRE: 27 14:13:25 -1133.241977* 0.0006 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507544 Iterations: 468 Function evaluations: 813 Current VFE: 1.507543577331262 Energy of Supercell: -1139.2000000009155 Unrelaxed Cell Volume: 2794.621586124 Current Relaxed Cell Volume: 2793.104921568445 Current Relaxation Volume: 1.5166645555545983 Current Cell: [[ 1.40830182e+01 0.00000000e+00 0.00000000e+00] [ 7.58768162e-08 1.40830186e+01 0.00000000e+00] [-8.08024189e-08 1.37614898e-07 1.40830187e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:31 -1133.242456* 0.0015 FIRE: 1 14:13:31 -1133.242457* 0.0014 FIRE: 2 14:13:31 -1133.242459* 0.0012 FIRE: 3 14:13:31 -1133.242461* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 134 Function evaluations: 313 Current VFE: 1.5075393664642434 Energy of Supercell: -1139.2000000009155 Unrelaxed Cell Volume: 2794.621586124 Current Relaxed Cell Volume: 2793.1028411593124 Current Relaxation Volume: 1.5187449646873574 Current Cell: [[ 1.40830151e+01 0.00000000e+00 0.00000000e+00] [ 7.76529202e-08 1.40830149e+01 0.00000000e+00] [-8.27960598e-08 1.39697732e-07 1.40830151e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:34 -1133.242461* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 96 Function evaluations: 252 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:36 -1133.242461* 0.0008 FIRE: 1 14:13:36 -1133.242461* 0.0008 FIRE: 2 14:13:36 -1133.242462* 0.0007 FIRE: 3 14:13:36 -1133.242463* 0.0005 FIRE: 4 14:13:36 -1133.242464* 0.0004 FIRE: 5 14:13:36 -1133.242465* 0.0003 FIRE: 6 14:13:36 -1133.242466* 0.0002 FIRE: 7 14:13:36 -1133.242467* 0.0002 FIRE: 8 14:13:36 -1133.242467* 0.0001 FIRE: 9 14:13:36 -1133.242467* 0.0001 FIRE: 10 14:13:36 -1133.242467* 0.0001 FIRE: 11 14:13:36 -1133.242467* 0.0001 FIRE: 12 14:13:36 -1133.242467* 0.0001 FIRE: 13 14:13:36 -1133.242467* 0.0001 FIRE: 14 14:13:36 -1133.242467* 0.0001 FIRE: 15 14:13:36 -1133.242467* 0.0001 FIRE: 16 14:13:36 -1133.242467* 0.0001 FIRE: 17 14:13:36 -1133.242467* 0.0001 FIRE: 18 14:13:36 -1133.242467* 0.0000 FIRE: 19 14:13:36 -1133.242467* 0.0000 FIRE: 20 14:13:36 -1133.242467* 0.0000 Optimization terminated successfully. Current function value: 1.507533 Iterations: 201 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5075328132029426 Vacancy Formation Energy (unrelaxed): 1.5107773203048964 Unrelaxed Cell Volume: 2794.621586124 Relaxed Cell Volume: 2793.1028411593124 Relaxation Volume: 1.5187449646873574 Relaxed Cell Vector: [14.083007848310885, 7.889107793832304e-08, 14.083007967576144, -8.443649897663392e-08, 1.392943056765559e-07, 14.083007850238683] Unrelaxed Cell Vector: [14.085567086935043, 0.0, 14.085567086935043, 0.0, 0.0, 14.085567086935043] Relaxed Cell: [[ 1.40830078e+01 0.00000000e+00 0.00000000e+00] [ 7.88910779e-08 1.40830080e+01 0.00000000e+00] [-8.44364990e-08 1.39294306e-07 1.40830079e+01]] Unrelaxed Cell: [[14.08556709 0. 0. ] [ 0. 14.08556709 0. ] [ 0. 0. 14.08556709]] Supercell Size: 5 Unrelaxed Cell: [[17.60695886 0. 0. ] [ 0. 17.60695886 0. ] [ 0. 0. 17.60695886]] Unrelaxed Cell Vector: [17.606958858668804, 0.0, 17.606958858668804, 0.0, 0.0, 17.606958858668804] Unrelaxed Cell Energy: -2225.0000000017676 Energy of Unrelaxed Cell With Vacancy: -2225.0000000017676 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:39 -2219.039223* 0.0304 FIRE: 1 14:13:39 -2219.039567* 0.0272 FIRE: 2 14:13:39 -2219.040128* 0.0213 FIRE: 3 14:13:39 -2219.040717* 0.0153 FIRE: 4 14:13:39 -2219.041183* 0.0155 FIRE: 5 14:13:39 -2219.041478* 0.0134 FIRE: 6 14:13:39 -2219.041648* 0.0092 FIRE: 7 14:13:39 -2219.041744* 0.0104 FIRE: 8 14:13:39 -2219.041776* 0.0092 FIRE: 9 14:13:39 -2219.041790* 0.0089 FIRE: 10 14:13:39 -2219.041816* 0.0083 FIRE: 11 14:13:39 -2219.041851* 0.0075 FIRE: 12 14:13:39 -2219.041893* 0.0063 FIRE: 13 14:13:39 -2219.041936* 0.0052 FIRE: 14 14:13:39 -2219.041978* 0.0047 FIRE: 15 14:13:39 -2219.042014* 0.0041 FIRE: 16 14:13:39 -2219.042045* 0.0032 FIRE: 17 14:13:39 -2219.042066* 0.0020 FIRE: 18 14:13:39 -2219.042074* 0.0024 FIRE: 19 14:13:39 -2219.042072* 0.0032 FIRE: 20 14:13:39 -2219.042072* 0.0031 FIRE: 21 14:13:39 -2219.042074* 0.0030 FIRE: 22 14:13:39 -2219.042076* 0.0028 FIRE: 23 14:13:39 -2219.042079* 0.0026 FIRE: 24 14:13:40 -2219.042081* 0.0023 FIRE: 25 14:13:40 -2219.042084* 0.0020 FIRE: 26 14:13:40 -2219.042087* 0.0016 FIRE: 27 14:13:40 -2219.042091* 0.0014 FIRE: 28 14:13:40 -2219.042094* 0.0013 FIRE: 29 14:13:40 -2219.042097* 0.0011 FIRE: 30 14:13:40 -2219.042099* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507656 Iterations: 378 Function evaluations: 679 Current VFE: 1.507656052378934 Energy of Supercell: -2225.0000000017676 Unrelaxed Cell Volume: 5458.245285398431 Current Relaxed Cell Volume: 5456.730966695245 Current Relaxation Volume: 1.5143187031862908 Current Cell: [[ 1.76053305e+01 0.00000000e+00 0.00000000e+00] [-4.77956592e-07 1.76053307e+01 0.00000000e+00] [ 4.37095666e-08 2.30716500e-07 1.76053301e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:49 -2219.042344* 0.0016 FIRE: 1 14:13:49 -2219.042345* 0.0014 FIRE: 2 14:13:49 -2219.042346* 0.0011 FIRE: 3 14:13:49 -2219.042347* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 139 Function evaluations: 324 Current VFE: 1.5076531289168997 Energy of Supercell: -2225.0000000017676 Unrelaxed Cell Volume: 5458.245285398431 Current Relaxed Cell Volume: 5456.728874611874 Current Relaxation Volume: 1.5164107865575716 Current Cell: [[ 1.76053277e+01 0.00000000e+00 0.00000000e+00] [-4.85661643e-07 1.76053281e+01 0.00000000e+00] [ 4.48826699e-08 2.35371836e-07 1.76053287e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:53 -2219.042347* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 98 Function evaluations: 253 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:56 -2219.042347* 0.0007 FIRE: 1 14:13:56 -2219.042347* 0.0007 FIRE: 2 14:13:56 -2219.042348* 0.0006 FIRE: 3 14:13:56 -2219.042348* 0.0004 FIRE: 4 14:13:56 -2219.042349* 0.0003 FIRE: 5 14:13:56 -2219.042350* 0.0002 FIRE: 6 14:13:56 -2219.042351* 0.0002 FIRE: 7 14:13:56 -2219.042352* 0.0002 FIRE: 8 14:13:57 -2219.042352* 0.0001 FIRE: 9 14:13:57 -2219.042353* 0.0001 FIRE: 10 14:13:57 -2219.042353* 0.0001 FIRE: 11 14:13:57 -2219.042353* 0.0001 FIRE: 12 14:13:57 -2219.042353* 0.0001 FIRE: 13 14:13:57 -2219.042353* 0.0001 FIRE: 14 14:13:57 -2219.042353* 0.0001 FIRE: 15 14:13:57 -2219.042353* 0.0000 FIRE: 16 14:13:57 -2219.042353* 0.0000 FIRE: 17 14:13:57 -2219.042353* 0.0000 FIRE: 18 14:13:57 -2219.042353* 0.0000 FIRE: 19 14:13:57 -2219.042353* 0.0000 FIRE: 20 14:13:57 -2219.042353* 0.0000 Optimization terminated successfully. Current function value: 1.507647 Iterations: 161 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5076469286905194 Vacancy Formation Energy (unrelaxed): 1.5107773203067154 Unrelaxed Cell Volume: 5458.245285398431 Relaxed Cell Volume: 5456.728874611874 Relaxation Volume: 1.5164107865575716 Relaxed Cell Vector: [17.605323791419323, -4.906933481838638e-07, 17.605324112216138, 4.591868511071135e-08, 2.3329072404588687e-07, 17.605324439325187] Unrelaxed Cell Vector: [17.606958858668804, 0.0, 17.606958858668804, 0.0, 0.0, 17.606958858668804] Relaxed Cell: [[ 1.76053238e+01 0.00000000e+00 0.00000000e+00] [-4.90693348e-07 1.76053241e+01 0.00000000e+00] [ 4.59186851e-08 2.33290724e-07 1.76053244e+01]] Unrelaxed Cell: [[17.60695886 0. 0. ] [ 0. 17.60695886 0. ] [ 0. 0. 17.60695886]] Supercell Size: 6 Unrelaxed Cell: [[21.12835063 0. 0. ] [ 0. 21.12835063 0. ] [ 0. 0. 21.12835063]] Unrelaxed Cell Vector: [21.128350630402565, 0.0, 21.128350630402565, 0.0, 0.0, 21.128350630402565] Unrelaxed Cell Energy: -3844.8000000031184 Energy of Unrelaxed Cell With Vacancy: -3844.8000000031184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:02 -3838.839223* 0.0304 FIRE: 1 14:14:02 -3838.839567* 0.0272 FIRE: 2 14:14:02 -3838.840128* 0.0213 FIRE: 3 14:14:02 -3838.840717* 0.0153 FIRE: 4 14:14:02 -3838.841183* 0.0155 FIRE: 5 14:14:02 -3838.841478* 0.0134 FIRE: 6 14:14:02 -3838.841648* 0.0092 FIRE: 7 14:14:02 -3838.841744* 0.0104 FIRE: 8 14:14:02 -3838.841777* 0.0092 FIRE: 9 14:14:02 -3838.841791* 0.0089 FIRE: 10 14:14:02 -3838.841817* 0.0083 FIRE: 11 14:14:02 -3838.841853* 0.0075 FIRE: 12 14:14:02 -3838.841895* 0.0063 FIRE: 13 14:14:02 -3838.841940* 0.0052 FIRE: 14 14:14:02 -3838.841983* 0.0047 FIRE: 15 14:14:02 -3838.842021* 0.0041 FIRE: 16 14:14:02 -3838.842055* 0.0032 FIRE: 17 14:14:02 -3838.842081* 0.0020 FIRE: 18 14:14:02 -3838.842095* 0.0024 FIRE: 19 14:14:02 -3838.842099* 0.0032 FIRE: 20 14:14:02 -3838.842100* 0.0031 FIRE: 21 14:14:02 -3838.842102* 0.0030 FIRE: 22 14:14:02 -3838.842104* 0.0028 FIRE: 23 14:14:02 -3838.842107* 0.0026 FIRE: 24 14:14:03 -3838.842110* 0.0023 FIRE: 25 14:14:03 -3838.842114* 0.0020 FIRE: 26 14:14:03 -3838.842117* 0.0016 FIRE: 27 14:14:03 -3838.842121* 0.0013 FIRE: 28 14:14:03 -3838.842125* 0.0013 FIRE: 29 14:14:03 -3838.842129* 0.0011 FIRE: 30 14:14:03 -3838.842133* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507726 Iterations: 330 Function evaluations: 605 Current VFE: 1.5077256450781533 Energy of Supercell: -3844.8000000031184 Unrelaxed Cell Volume: 9431.847853168498 Current Relaxed Cell Volume: 9430.33584836259 Current Relaxation Volume: 1.512004805907054 Current Cell: [[ 2.11272207e+01 0.00000000e+00 0.00000000e+00] [ 4.30168141e-07 2.11272217e+01 0.00000000e+00] [-2.13574479e-07 6.48428866e-08 2.11272222e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:15 -3838.842274* 0.0014 FIRE: 1 14:14:15 -3838.842275* 0.0012 FIRE: 2 14:14:15 -3838.842277* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 141 Function evaluations: 314 Current VFE: 1.5077227041820151 Energy of Supercell: -3844.8000000031184 Unrelaxed Cell Volume: 9431.847853168498 Current Relaxed Cell Volume: 9430.334813469164 Current Relaxation Volume: 1.5130396993336035 Current Cell: [[ 2.11272206e+01 0.00000000e+00 0.00000000e+00] [ 4.31439922e-07 2.11272210e+01 0.00000000e+00] [-2.16405307e-07 6.57419485e-08 2.11272207e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:22 -3838.842277* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 95 Function evaluations: 241 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:26 -3838.842277* 0.0010 FIRE: 1 14:14:26 -3838.842278* 0.0009 FIRE: 2 14:14:26 -3838.842280* 0.0007 FIRE: 3 14:14:26 -3838.842282* 0.0005 FIRE: 4 14:14:26 -3838.842285* 0.0004 FIRE: 5 14:14:26 -3838.842288* 0.0004 FIRE: 6 14:14:27 -3838.842291* 0.0003 FIRE: 7 14:14:27 -3838.842294* 0.0003 FIRE: 8 14:14:27 -3838.842297* 0.0002 FIRE: 9 14:14:27 -3838.842299* 0.0002 FIRE: 10 14:14:27 -3838.842301* 0.0001 FIRE: 11 14:14:27 -3838.842302* 0.0001 FIRE: 12 14:14:27 -3838.842302* 0.0002 FIRE: 13 14:14:27 -3838.842302* 0.0002 FIRE: 14 14:14:27 -3838.842302* 0.0001 FIRE: 15 14:14:27 -3838.842302* 0.0001 FIRE: 16 14:14:27 -3838.842302* 0.0001 FIRE: 17 14:14:27 -3838.842302* 0.0001 FIRE: 18 14:14:27 -3838.842302* 0.0001 FIRE: 19 14:14:27 -3838.842302* 0.0001 FIRE: 20 14:14:27 -3838.842302* 0.0001 Optimization terminated successfully. Current function value: 1.507698 Iterations: 190 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5076978889437669 Vacancy Formation Energy (unrelaxed): 1.5107773203053512 Unrelaxed Cell Volume: 9431.847853168498 Relaxed Cell Volume: 9430.334813469164 Relaxation Volume: 1.5130396993336035 Relaxed Cell Vector: [21.127216190428697, 4.422493192287453e-07, 21.12721589269913, -2.1406907051850722e-07, 6.641590404578176e-08, 21.127216487711483] Unrelaxed Cell Vector: [21.128350630402565, 0.0, 21.128350630402565, 0.0, 0.0, 21.128350630402565] Relaxed Cell: [[ 2.11272162e+01 0.00000000e+00 0.00000000e+00] [ 4.42249319e-07 2.11272159e+01 0.00000000e+00] [-2.14069071e-07 6.64159040e-08 2.11272165e+01]] Unrelaxed Cell: [[21.12835063 0. 0. ] [ 0. 21.12835063 0. ] [ 0. 0. 21.12835063]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5107773203048964, 1.5107773203067154, 1.5107773203053512] Formation Energy By Size: [1.5075328132029426, 1.5076469286905194, 1.5076978889437669] Relaxation Volume By Size: [1.5187449646873574, 1.5164107865575716, 1.5130396993336035] [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: [1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, -2.38530513e-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: [1.50753281 1.50764693] Fitting Results: (array([ 1.50776666, -0.01496597]), 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: [1.51874496 1.51641079] Fitting Results: (array([1.51396181, 0.30612172]), 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: [1.51077732 1.51077732] Fitting Results: (array([1.51077732e+00, 4.04731877e-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: [1.50764693 1.50769789] Fitting Results: (array([ 1.50776789, -0.01512008]), 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: [1.51641079 1.5130397 ] Fitting Results: (array([1.50840909, 1.00021269]), 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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, -7.49193554e-11]), array([1.4353931e-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: [1.50753281 1.50764693 1.50769789] Fitting Results: (array([ 1.5077672 , -0.01500516]), array([8.23817987e-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: [1.51874496 1.51641079 1.5130397 ] Fitting Results: (array([1.51151966, 0.48262762]), array([1.67110956e-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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, 3.19471439e-09, -1.13510197e-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: [1.50753281 1.50764693 1.50769789] Fitting Results: (array([ 1.50776889, -0.01578846, 0.00271935]), 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: [1.51874496 1.51641079 1.5130397 ] Fitting Results: (array([ 1.50392278, 4.0105266 , -12.24762589]), 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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, 1.65081104e-09, -2.19415913e-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: [1.50753281 1.50764693 1.50769789] Fitting Results: (array([ 1.5077686 , -0.01541859, 0.00525652]), 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: [1.51874496 1.51641079 1.5130397 ] Fitting Results: (array([ 1.50522933, 2.34467179, -23.67473663]), 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: [1.51077732 1.51077732 1.51077732] Fitting Results: (array([ 1.51077732e+00, 1.14366565e-09, -5.85045304e-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: [1.50753281 1.50764693 1.50769789] Fitting Results: (array([ 1.50776841, -0.01529709, 0.01401586]), 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: [1.51874496 1.51641079 1.5130397 ] Fitting Results: (array([ 1.50607109, 1.7974675 , -63.12574725]), 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: [[1.5107773203086228, 1.5107773203034773], [1.51077732030636], [1.5107773202993202], [1.5107773203005315], [1.5107773203013104]] Formation Energy Fits By Size: [[1.5077666564151893, 1.5077678892916346], [1.50776719864783], [1.5077688853904836], [1.5077685952955555], [1.5077684083975051]] Relaxation Volume Fits By Size: [[1.5139618127820573, 1.5084090850149663], [1.5115196619468236], [1.5039227751634092], [1.5052293279578144], [1.5060710943761904]] [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" 1.5107773203034773 "source-unit" "eV" "source-std-uncert-value" 2.4815238248266163e-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" 3.521391771733761 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391771733761 "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" 4.450000000003612 "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" 3.521391771733761 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391771733761 "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" 1.5077678892916346 "source-unit" "eV" "source-std-uncert-value" 2.4835222210302322e-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" 3.521391771733761 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391771733761 "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" 4.450000000003612 "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" 3.521391771733761 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391771733761 "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" 1.5084090850149663 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007608776730118862 } "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" 3.521391771733761 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391771733761 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391771733761 "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" ] } } ]