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_KimJungLee_2015_NiAlCo__MO_876687166519_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: -1139.2000000009355 Energy of Unrelaxed Cell With Vacancy: -1139.2000000009355 ========== 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 -1133.241183* 0.0155 FIRE: 5 14:13:24 -1133.241477* 0.0134 FIRE: 6 14:13:24 -1133.241645* 0.0092 FIRE: 7 14:13:24 -1133.241732* 0.0104 FIRE: 8 14:13:24 -1133.241745* 0.0102 FIRE: 9 14:13:24 -1133.241768* 0.0096 FIRE: 10 14:13:24 -1133.241800* 0.0087 FIRE: 11 14:13:24 -1133.241835* 0.0076 FIRE: 12 14:13:24 -1133.241871* 0.0063 FIRE: 13 14:13:24 -1133.241902* 0.0049 FIRE: 14 14:13:24 -1133.241927* 0.0033 FIRE: 15 14:13:24 -1133.241944* 0.0024 FIRE: 16 14:13:24 -1133.241953* 0.0027 FIRE: 17 14:13:24 -1133.241954* 0.0034 FIRE: 18 14:13:24 -1133.241955* 0.0033 FIRE: 19 14:13:24 -1133.241957* 0.0032 FIRE: 20 14:13:24 -1133.241959* 0.0031 FIRE: 21 14:13:24 -1133.241961* 0.0029 FIRE: 22 14:13:24 -1133.241964* 0.0026 FIRE: 23 14:13:24 -1133.241967* 0.0023 FIRE: 24 14:13:24 -1133.241970* 0.0020 FIRE: 25 14:13:24 -1133.241973* 0.0016 FIRE: 26 14:13:24 -1133.241975* 0.0011 FIRE: 27 14:13:24 -1133.241977* 0.0006 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507544 Iterations: 557 Function evaluations: 937 Current VFE: 1.507543577218712 Energy of Supercell: -1139.2000000009355 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.104827519796 Current Relaxation Volume: 1.5167053883151311 Current Cell: [[ 1.40830182e+01 0.00000000e+00 0.00000000e+00] [ 2.45139210e-07 1.40830187e+01 0.00000000e+00] [-4.31746945e-07 2.40931363e-07 1.40830181e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:32 -1133.242456* 0.0015 FIRE: 1 14:13:32 -1133.242457* 0.0014 FIRE: 2 14:13:32 -1133.242459* 0.0012 FIRE: 3 14:13:32 -1133.242461* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507539 Iterations: 141 Function evaluations: 320 Current VFE: 1.507539366372157 Energy of Supercell: -1139.2000000009355 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.1028282770867 Current Relaxation Volume: 1.5187046310243204 Current Cell: [[ 1.40830149e+01 0.00000000e+00 0.00000000e+00] [ 2.52042202e-07 1.40830151e+01 0.00000000e+00] [-4.37668343e-07 2.47013165e-07 1.40830150e+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: 95 Function evaluations: 246 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: 187 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.50753281322136 Vacancy Formation Energy (unrelaxed): 1.5107772889111857 Unrelaxed Cell Volume: 2794.621532908111 Relaxed Cell Volume: 2793.1028282770867 Relaxation Volume: 1.5187046310243204 Relaxed Cell Vector: [14.083007678400943, 2.5361602319017117e-07, 14.083007597160908, -4.387802823657808e-07, 2.525827568065483e-07, 14.083007953170284] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Relaxed Cell: [[ 1.40830077e+01 0.00000000e+00 0.00000000e+00] [ 2.53616023e-07 1.40830076e+01 0.00000000e+00] [-4.38780282e-07 2.52582757e-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: -2225.0000000019554 Energy of Unrelaxed Cell With Vacancy: -2225.0000000019554 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:40 -2219.039223* 0.0304 FIRE: 1 14:13:40 -2219.039567* 0.0272 FIRE: 2 14:13:40 -2219.040128* 0.0213 FIRE: 3 14:13:40 -2219.040717* 0.0153 FIRE: 4 14:13:40 -2219.041183* 0.0155 FIRE: 5 14:13:40 -2219.041478* 0.0134 FIRE: 6 14:13:40 -2219.041648* 0.0092 FIRE: 7 14:13:40 -2219.041744* 0.0104 FIRE: 8 14:13:40 -2219.041776* 0.0092 FIRE: 9 14:13:40 -2219.041790* 0.0089 FIRE: 10 14:13:40 -2219.041816* 0.0083 FIRE: 11 14:13:40 -2219.041851* 0.0075 FIRE: 12 14:13:40 -2219.041893* 0.0063 FIRE: 13 14:13:40 -2219.041936* 0.0052 FIRE: 14 14:13:40 -2219.041978* 0.0047 FIRE: 15 14:13:40 -2219.042014* 0.0041 FIRE: 16 14:13:40 -2219.042045* 0.0032 FIRE: 17 14:13:40 -2219.042066* 0.0020 FIRE: 18 14:13:40 -2219.042074* 0.0024 FIRE: 19 14:13:40 -2219.042072* 0.0032 FIRE: 20 14:13:40 -2219.042073* 0.0031 FIRE: 21 14:13:40 -2219.042074* 0.0030 FIRE: 22 14:13:40 -2219.042076* 0.0028 FIRE: 23 14:13:40 -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 -2219.042088* 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: 399 Function evaluations: 731 Current VFE: 1.5076560524512388 Energy of Supercell: -2225.0000000019554 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.730747767841 Current Relaxation Volume: 1.5144336933171871 Current Cell: [[ 1.76053309e+01 0.00000000e+00 0.00000000e+00] [-4.09511377e-07 1.76053299e+01 0.00000000e+00] [-1.21611914e-06 -7.06078150e-07 1.76053298e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:50 -2219.042344* 0.0016 FIRE: 1 14:13:50 -2219.042345* 0.0014 FIRE: 2 14:13:50 -2219.042346* 0.0011 FIRE: 3 14:13:50 -2219.042347* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 132 Function evaluations: 312 Current VFE: 1.5076531290114872 Energy of Supercell: -2225.0000000019554 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.728828820344 Current Relaxation Volume: 1.5163526408150574 Current Cell: [[ 1.76053284e+01 0.00000000e+00 0.00000000e+00] [-4.19357926e-07 1.76053279e+01 0.00000000e+00] [-1.24770028e-06 -7.17444976e-07 1.76053281e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:54 -2219.042347* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507653 Iterations: 105 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:58 -2219.042347* 0.0007 FIRE: 1 14:13:58 -2219.042347* 0.0007 FIRE: 2 14:13:58 -2219.042348* 0.0006 FIRE: 3 14:13:58 -2219.042348* 0.0004 FIRE: 4 14:13:58 -2219.042349* 0.0003 FIRE: 5 14:13:58 -2219.042350* 0.0002 FIRE: 6 14:13:58 -2219.042351* 0.0002 FIRE: 7 14:13:58 -2219.042352* 0.0002 FIRE: 8 14:13:58 -2219.042352* 0.0001 FIRE: 9 14:13:58 -2219.042353* 0.0001 FIRE: 10 14:13:58 -2219.042353* 0.0001 FIRE: 11 14:13:58 -2219.042353* 0.0001 FIRE: 12 14:13:58 -2219.042353* 0.0001 FIRE: 13 14:13:58 -2219.042353* 0.0001 FIRE: 14 14:13:58 -2219.042353* 0.0001 FIRE: 15 14:13:58 -2219.042353* 0.0000 FIRE: 16 14:13:58 -2219.042353* 0.0000 FIRE: 17 14:13:58 -2219.042353* 0.0000 FIRE: 18 14:13:58 -2219.042353* 0.0000 FIRE: 19 14:13:58 -2219.042353* 0.0000 FIRE: 20 14:13:58 -2219.042353* 0.0000 Optimization terminated successfully. Current function value: 1.507647 Iterations: 171 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5076469288756016 Vacancy Formation Energy (unrelaxed): 1.5107772889118678 Unrelaxed Cell Volume: 5458.245181461159 Relaxed Cell Volume: 5456.728828820344 Relaxation Volume: 1.5163526408150574 Relaxed Cell Vector: [17.605324059361802, -4.225361670549613e-07, 17.605324569963297, -1.2342466038745991e-06, -7.369512575083e-07, 17.605324418634442] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Relaxed Cell: [[ 1.76053241e+01 0.00000000e+00 0.00000000e+00] [-4.22536167e-07 1.76053246e+01 0.00000000e+00] [-1.23424660e-06 -7.36951258e-07 1.76053244e+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: -3844.8000000036195 Energy of Unrelaxed Cell With Vacancy: -3844.8000000036195 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:03 -3838.839223* 0.0304 FIRE: 1 14:14:03 -3838.839567* 0.0272 FIRE: 2 14:14:03 -3838.840128* 0.0213 FIRE: 3 14:14:03 -3838.840717* 0.0153 FIRE: 4 14:14:03 -3838.841183* 0.0155 FIRE: 5 14:14:04 -3838.841478* 0.0134 FIRE: 6 14:14:04 -3838.841648* 0.0092 FIRE: 7 14:14:04 -3838.841744* 0.0104 FIRE: 8 14:14:04 -3838.841777* 0.0092 FIRE: 9 14:14:04 -3838.841791* 0.0089 FIRE: 10 14:14:04 -3838.841817* 0.0083 FIRE: 11 14:14:04 -3838.841853* 0.0075 FIRE: 12 14:14:04 -3838.841895* 0.0063 FIRE: 13 14:14:04 -3838.841940* 0.0052 FIRE: 14 14:14:04 -3838.841983* 0.0047 FIRE: 15 14:14:04 -3838.842021* 0.0041 FIRE: 16 14:14:04 -3838.842055* 0.0032 FIRE: 17 14:14:04 -3838.842081* 0.0020 FIRE: 18 14:14:04 -3838.842095* 0.0024 FIRE: 19 14:14:04 -3838.842100* 0.0032 FIRE: 20 14:14:04 -3838.842100* 0.0031 FIRE: 21 14:14:04 -3838.842102* 0.0030 FIRE: 22 14:14:04 -3838.842104* 0.0028 FIRE: 23 14:14:04 -3838.842107* 0.0026 FIRE: 24 14:14:04 -3838.842110* 0.0023 FIRE: 25 14:14:04 -3838.842114* 0.0020 FIRE: 26 14:14:04 -3838.842117* 0.0016 FIRE: 27 14:14:04 -3838.842121* 0.0013 FIRE: 28 14:14:04 -3838.842125* 0.0013 FIRE: 29 14:14:04 -3838.842129* 0.0011 FIRE: 30 14:14:04 -3838.842133* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507726 Iterations: 370 Function evaluations: 670 Current VFE: 1.5077256454246708 Energy of Supercell: -3844.8000000036195 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.335536136286 Current Relaxation Volume: 1.5121374286027276 Current Cell: [[ 2.11272220e+01 0.00000000e+00 0.00000000e+00] [ 3.60950888e-07 2.11272209e+01 0.00000000e+00] [-3.19978505e-07 3.92374517e-07 2.11272211e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:18 -3838.842274* 0.0014 FIRE: 1 14:14:18 -3838.842275* 0.0012 FIRE: 2 14:14:18 -3838.842277* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 124 Function evaluations: 292 Current VFE: 1.5077227045662767 Energy of Supercell: -3844.8000000036195 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.335032713974 Current Relaxation Volume: 1.512640850914977 Current Cell: [[ 2.11272210e+01 0.00000000e+00 0.00000000e+00] [ 3.59334395e-07 2.11272210e+01 0.00000000e+00] [-3.20857194e-07 4.01013080e-07 2.11272209e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:24 -3838.842277* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.507723 Iterations: 110 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:29 -3838.842277* 0.0010 FIRE: 1 14:14:29 -3838.842278* 0.0009 FIRE: 2 14:14:29 -3838.842280* 0.0007 FIRE: 3 14:14:29 -3838.842282* 0.0005 FIRE: 4 14:14:29 -3838.842285* 0.0004 FIRE: 5 14:14:29 -3838.842288* 0.0004 FIRE: 6 14:14:29 -3838.842291* 0.0003 FIRE: 7 14:14:29 -3838.842294* 0.0003 FIRE: 8 14:14:29 -3838.842297* 0.0002 FIRE: 9 14:14:29 -3838.842299* 0.0002 FIRE: 10 14:14:29 -3838.842301* 0.0001 FIRE: 11 14:14:29 -3838.842302* 0.0001 FIRE: 12 14:14:29 -3838.842302* 0.0002 FIRE: 13 14:14:29 -3838.842302* 0.0002 FIRE: 14 14:14:29 -3838.842302* 0.0001 FIRE: 15 14:14:29 -3838.842302* 0.0001 FIRE: 16 14:14:30 -3838.842302* 0.0001 FIRE: 17 14:14:30 -3838.842302* 0.0001 FIRE: 18 14:14:30 -3838.842302* 0.0001 FIRE: 19 14:14:30 -3838.842302* 0.0001 FIRE: 20 14:14:30 -3838.842302* 0.0001 Optimization terminated successfully. Current function value: 1.507698 Iterations: 168 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5076978894471722 Vacancy Formation Energy (unrelaxed): 1.5107772889100488 Unrelaxed Cell Volume: 9431.84767356489 Relaxed Cell Volume: 9430.335032713974 Relaxation Volume: 1.512640850914977 Relaxed Cell Vector: [21.1272165298652, 3.6932015060892875e-07, 21.127216857692893, -3.2338945031637057e-07, 3.9636070737035055e-07, 21.127215527846595] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Relaxed Cell: [[ 2.11272165e+01 0.00000000e+00 0.00000000e+00] [ 3.69320151e-07 2.11272169e+01 0.00000000e+00] [-3.23389450e-07 3.96360707e-07 2.11272155e+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: [1.5107772889111857, 1.5107772889118678, 1.5107772889100488] Formation Energy By Size: [1.50753281322136, 1.5076469288756016, 1.5076978894471722] Relaxation Volume By Size: [1.5187046310243204, 1.5163526408150574, 1.512640850914977] [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, -8.94489481e-11]), 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, -0.01496599]), 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: [1.51870463 1.51635264] Fitting Results: (array([1.51388498, 0.30845773]), 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, 5.39735676e-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, -0.01512017]), 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: [1.51635264 1.51264085] Fitting Results: (array([1.50754224, 1.1013003 ]), 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, 7.05274722e-11]), array([1.37311486e-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, -0.0150052]), array([8.24594252e-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: [1.51870463 1.51635264 1.51264085] Fitting Results: (array([1.51109537, 0.51007596]), array([2.1804496e-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, 3.26844392e-09, -1.11020424e-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, -0.01578887, 0.00272063]), 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: [1.51870463 1.51635264 1.51264085] Fitting Results: (array([ 1.50241764, 4.53990577, -13.99015341]), 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, 1.75840509e-09, -2.14603167e-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 , -0.01541882, 0.005259 ]), 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: [1.51870463 1.51635264 1.51264085] Fitting Results: (array([ 1.50391008, 2.63704194, -27.0430531 ]), 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, 1.26238361e-09, -5.72212714e-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, -0.01529727, 0.01402246]), 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: [1.51870463 1.51635264 1.51264085] Fitting Results: (array([ 1.50487161, 2.01198431, -72.1069451 ]), 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: [[1.5107772889125823, 1.5107772889075506], [1.5107772889103697], [1.5107772889034843], [1.510777288904669], [1.5107772889054307]] Formation Energy Fits By Size: [[1.5077666567751327, 1.507767890232297], [1.5077671992631805], [1.5077688868003363], [1.5077685965687653], [1.507768409582681]] Relaxation Volume Fits By Size: [[1.5138849789561575, 1.5075422384148662], [1.5110953718008437], [1.5024176400967368], [1.5039100823208136], [1.5048716108185327]] [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" 1.5107772889075506 "source-unit" "eV" "source-std-uncert-value" 2.4815119104460214e-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" 4.45000000000361 "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" 1.507767890232297 "source-unit" "eV" "source-std-uncert-value" 2.4835121985311225e-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" 4.45000000000361 "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" 1.5075422384148662 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008052122318758416 } "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" ] } } ]