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: Au fcc EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 [4.078000083565712] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.31200033 0. 0. ] [ 0. 16.31200033 0. ] [ 0. 0. 16.31200033]] Unrelaxed Cell Vector: [16.312000334262848, 0.0, 16.312000334262848, 0.0, 0.0, 16.312000334262848] Unrelaxed Cell Energy: -969.9955960462819 Energy of Unrelaxed Cell With Vacancy: -969.9955960462819 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:20 -965.193856* 0.1302 FIRE: 1 13:31:20 -965.196839* 0.1263 FIRE: 2 13:31:20 -965.202452* 0.1182 FIRE: 3 13:31:20 -965.210010* 0.1057 FIRE: 4 13:31:20 -965.218540* 0.0882 FIRE: 5 13:31:20 -965.226876* 0.0658 FIRE: 6 13:31:20 -965.233817* 0.0385 FIRE: 7 13:31:20 -965.238375* 0.0214 FIRE: 8 13:31:20 -965.240199* 0.0253 FIRE: 9 13:31:20 -965.240273* 0.0247 FIRE: 10 13:31:20 -965.240416* 0.0235 FIRE: 11 13:31:20 -965.240620* 0.0218 FIRE: 12 13:31:20 -965.240874* 0.0197 FIRE: 13 13:31:20 -965.241161* 0.0171 FIRE: 14 13:31:20 -965.241467* 0.0141 FIRE: 15 13:31:20 -965.241775* 0.0115 FIRE: 16 13:31:20 -965.242100* 0.0101 FIRE: 17 13:31:20 -965.242420* 0.0085 FIRE: 18 13:31:20 -965.242707* 0.0067 FIRE: 19 13:31:20 -965.242936* 0.0066 FIRE: 20 13:31:20 -965.243094* 0.0104 FIRE: 21 13:31:20 -965.243189* 0.0129 FIRE: 22 13:31:20 -965.243244* 0.0134 FIRE: 23 13:31:20 -965.243253* 0.0132 FIRE: 24 13:31:20 -965.243271* 0.0127 FIRE: 25 13:31:20 -965.243295* 0.0120 FIRE: 26 13:31:20 -965.243326* 0.0111 FIRE: 27 13:31:20 -965.243359* 0.0099 FIRE: 28 13:31:20 -965.243394* 0.0086 FIRE: 29 13:31:20 -965.243428* 0.0071 FIRE: 30 13:31:20 -965.243460* 0.0054 FIRE: 31 13:31:20 -965.243488* 0.0033 FIRE: 32 13:31:20 -965.243506* 0.0013 FIRE: 33 13:31:20 -965.243511* 0.0015 FIRE: 34 13:31:20 -965.243512* 0.0015 FIRE: 35 13:31:20 -965.243512* 0.0015 FIRE: 36 13:31:20 -965.243513* 0.0015 FIRE: 37 13:31:20 -965.243513* 0.0014 FIRE: 38 13:31:20 -965.243514* 0.0014 FIRE: 39 13:31:20 -965.243515* 0.0014 FIRE: 40 13:31:20 -965.243516* 0.0013 FIRE: 41 13:31:20 -965.243517* 0.0012 FIRE: 42 13:31:20 -965.243519* 0.0012 FIRE: 43 13:31:20 -965.243521* 0.0011 FIRE: 44 13:31:20 -965.243522* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960824 Iterations: 208 Function evaluations: 429 Current VFE: 0.9608237991735677 Energy of Supercell: -969.9955960462819 Unrelaxed Cell Volume: 4340.31915015133 Current Relaxed Cell Volume: 4336.066592323123 Current Relaxation Volume: 4.2525578282075 Current Cell: [[ 1.63066769e+01 0.00000000e+00 0.00000000e+00] [ 1.18297271e-04 1.63066613e+01 0.00000000e+00] [-2.83136909e-05 6.70339616e-05 1.63066753e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:26 -965.245727* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960824 Iterations: 298 Function evaluations: 541 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:30 -965.245727* 0.0009 FIRE: 1 13:31:30 -965.245727* 0.0009 FIRE: 2 13:31:30 -965.245728* 0.0008 FIRE: 3 13:31:30 -965.245729* 0.0007 FIRE: 4 13:31:30 -965.245730* 0.0007 FIRE: 5 13:31:30 -965.245731* 0.0005 FIRE: 6 13:31:30 -965.245733* 0.0004 FIRE: 7 13:31:30 -965.245734* 0.0003 FIRE: 8 13:31:30 -965.245735* 0.0003 FIRE: 9 13:31:30 -965.245735* 0.0003 FIRE: 10 13:31:30 -965.245735* 0.0003 FIRE: 11 13:31:30 -965.245735* 0.0002 FIRE: 12 13:31:30 -965.245735* 0.0002 FIRE: 13 13:31:30 -965.245735* 0.0002 FIRE: 14 13:31:30 -965.245735* 0.0002 FIRE: 15 13:31:30 -965.245736* 0.0002 FIRE: 16 13:31:30 -965.245736* 0.0002 FIRE: 17 13:31:30 -965.245736* 0.0001 FIRE: 18 13:31:30 -965.245736* 0.0001 FIRE: 19 13:31:30 -965.245736* 0.0001 FIRE: 20 13:31:30 -965.245736* 0.0001 Optimization terminated successfully. Current function value: 0.960815 Iterations: 320 Function evaluations: 634 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.960815017373875 Vacancy Formation Energy (unrelaxed): 1.0126944236473037 Unrelaxed Cell Volume: 4340.31915015133 Relaxed Cell Volume: 4336.066592323123 Relaxation Volume: 4.2525578282075 Relaxed Cell Vector: [16.30667048401994, -1.7377208077281092e-07, 16.306670669193696, -5.90479101622028e-07, -7.943553866292088e-08, 16.30667093535009] Unrelaxed Cell Vector: [16.312000334262848, 0.0, 16.312000334262848, 0.0, 0.0, 16.312000334262848] Relaxed Cell: [[ 1.63066705e+01 0.00000000e+00 0.00000000e+00] [-1.73772081e-07 1.63066707e+01 0.00000000e+00] [-5.90479102e-07 -7.94355387e-08 1.63066709e+01]] Unrelaxed Cell: [[16.31200033 0. 0. ] [ 0. 16.31200033 0. ] [ 0. 0. 16.31200033]] Supercell Size: 5 Unrelaxed Cell: [[20.39000042 0. 0. ] [ 0. 20.39000042 0. ] [ 0. 0. 20.39000042]] Unrelaxed Cell Vector: [20.39000041782856, 0.0, 20.39000041782856, 0.0, 0.0, 20.39000041782856] Unrelaxed Cell Energy: -1894.522648527718 Energy of Unrelaxed Cell With Vacancy: -1894.522648527718 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:38 -1889.720909* 0.1302 FIRE: 1 13:31:38 -1889.723891* 0.1263 FIRE: 2 13:31:38 -1889.729504* 0.1182 FIRE: 3 13:31:38 -1889.737062* 0.1057 FIRE: 4 13:31:38 -1889.745594* 0.0882 FIRE: 5 13:31:38 -1889.753934* 0.0658 FIRE: 6 13:31:38 -1889.760886* 0.0385 FIRE: 7 13:31:38 -1889.765475* 0.0213 FIRE: 8 13:31:38 -1889.767379* 0.0252 FIRE: 9 13:31:38 -1889.767458* 0.0246 FIRE: 10 13:31:38 -1889.767612* 0.0234 FIRE: 11 13:31:38 -1889.767831* 0.0218 FIRE: 12 13:31:39 -1889.768105* 0.0196 FIRE: 13 13:31:39 -1889.768418* 0.0170 FIRE: 14 13:31:39 -1889.768755* 0.0140 FIRE: 15 13:31:39 -1889.769100* 0.0120 FIRE: 16 13:31:39 -1889.769471* 0.0107 FIRE: 17 13:31:39 -1889.769849* 0.0092 FIRE: 18 13:31:39 -1889.770211* 0.0075 FIRE: 19 13:31:39 -1889.770532* 0.0067 FIRE: 20 13:31:39 -1889.770799* 0.0106 FIRE: 21 13:31:39 -1889.771017* 0.0133 FIRE: 22 13:31:39 -1889.771204* 0.0140 FIRE: 23 13:31:39 -1889.771369* 0.0124 FIRE: 24 13:31:39 -1889.771491* 0.0082 FIRE: 25 13:31:39 -1889.771514* 0.0047 FIRE: 26 13:31:39 -1889.771521* 0.0046 FIRE: 27 13:31:39 -1889.771534* 0.0045 FIRE: 28 13:31:39 -1889.771553* 0.0042 FIRE: 29 13:31:39 -1889.771575* 0.0039 FIRE: 30 13:31:39 -1889.771600* 0.0034 FIRE: 31 13:31:39 -1889.771626* 0.0030 FIRE: 32 13:31:39 -1889.771650* 0.0025 FIRE: 33 13:31:39 -1889.771675* 0.0019 FIRE: 34 13:31:39 -1889.771697* 0.0013 FIRE: 35 13:31:39 -1889.771714* 0.0012 FIRE: 36 13:31:39 -1889.771724* 0.0014 FIRE: 37 13:31:39 -1889.771728* 0.0014 FIRE: 38 13:31:39 -1889.771728* 0.0013 FIRE: 39 13:31:39 -1889.771729* 0.0013 FIRE: 40 13:31:39 -1889.771730* 0.0012 FIRE: 41 13:31:39 -1889.771731* 0.0011 FIRE: 42 13:31:39 -1889.771732* 0.0010 FIRE: 43 13:31:39 -1889.771734* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960753 Iterations: 258 Function evaluations: 535 Current VFE: 0.9607532566685677 Energy of Supercell: -1894.522648527718 Unrelaxed Cell Volume: 8477.185840139322 Current Relaxed Cell Volume: 8472.941763637962 Current Relaxation Volume: 4.244076501359814 Current Cell: [[ 2.03865809e+01 0.00000000e+00 0.00000000e+00] [ 1.26194155e-04 2.03866141e+01 0.00000000e+00] [ 2.07043635e-06 -4.89531773e-05 2.03865963e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:45 -1889.772850* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960753 Iterations: 202 Function evaluations: 424 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:50 -1889.772850* 0.0009 FIRE: 1 13:31:50 -1889.772851* 0.0008 FIRE: 2 13:31:50 -1889.772852* 0.0007 FIRE: 3 13:31:50 -1889.772853* 0.0006 FIRE: 4 13:31:50 -1889.772854* 0.0004 FIRE: 5 13:31:50 -1889.772856* 0.0003 FIRE: 6 13:31:50 -1889.772857* 0.0003 FIRE: 7 13:31:50 -1889.772857* 0.0002 FIRE: 8 13:31:50 -1889.772857* 0.0002 FIRE: 9 13:31:50 -1889.772857* 0.0002 FIRE: 10 13:31:50 -1889.772857* 0.0002 FIRE: 11 13:31:50 -1889.772857* 0.0002 FIRE: 12 13:31:50 -1889.772857* 0.0002 FIRE: 13 13:31:50 -1889.772858* 0.0002 FIRE: 14 13:31:50 -1889.772858* 0.0002 FIRE: 15 13:31:50 -1889.772858* 0.0002 FIRE: 16 13:31:50 -1889.772858* 0.0001 FIRE: 17 13:31:50 -1889.772858* 0.0001 FIRE: 18 13:31:50 -1889.772858* 0.0001 FIRE: 19 13:31:50 -1889.772858* 0.0001 FIRE: 20 13:31:50 -1889.772858* 0.0001 Optimization terminated successfully. Current function value: 0.960745 Iterations: 228 Function evaluations: 511 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.960745110980497 Vacancy Formation Energy (unrelaxed): 1.0126944236449162 Unrelaxed Cell Volume: 8477.185840139322 Relaxed Cell Volume: 8472.941763637962 Relaxation Volume: 4.244076501359814 Relaxed Cell Vector: [20.38658678227993, -3.0655765268855557e-06, 20.3865972577767, 3.374698087398686e-06, -4.554039656919633e-05, 20.386599270717184] Unrelaxed Cell Vector: [20.39000041782856, 0.0, 20.39000041782856, 0.0, 0.0, 20.39000041782856] Relaxed Cell: [[ 2.03865868e+01 0.00000000e+00 0.00000000e+00] [-3.06557653e-06 2.03865973e+01 0.00000000e+00] [ 3.37469809e-06 -4.55403966e-05 2.03865993e+01]] Unrelaxed Cell: [[20.39000042 0. 0. ] [ 0. 20.39000042 0. ] [ 0. 0. 20.39000042]] Supercell Size: 6 Unrelaxed Cell: [[24.4680005 0. 0. ] [ 0. 24.4680005 0. ] [ 0. 0. 24.4680005]] Unrelaxed Cell Vector: [24.468000501394272, 0.0, 24.468000501394272, 0.0, 0.0, 24.468000501394272] Unrelaxed Cell Energy: -3273.7351366552484 Energy of Unrelaxed Cell With Vacancy: -3273.7351366552484 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:59 -3268.933397* 0.1302 FIRE: 1 13:31:59 -3268.936379* 0.1263 FIRE: 2 13:31:59 -3268.941992* 0.1182 FIRE: 3 13:31:59 -3268.949550* 0.1057 FIRE: 4 13:31:59 -3268.958081* 0.0882 FIRE: 5 13:31:59 -3268.966421* 0.0658 FIRE: 6 13:31:59 -3268.973373* 0.0385 FIRE: 7 13:31:59 -3268.977964* 0.0213 FIRE: 8 13:31:59 -3268.979874* 0.0252 FIRE: 9 13:31:59 -3268.979953* 0.0246 FIRE: 10 13:31:59 -3268.980108* 0.0234 FIRE: 11 13:31:59 -3268.980330* 0.0218 FIRE: 12 13:31:59 -3268.980606* 0.0196 FIRE: 13 13:31:59 -3268.980923* 0.0170 FIRE: 14 13:31:59 -3268.981265* 0.0140 FIRE: 15 13:31:59 -3268.981615* 0.0120 FIRE: 16 13:31:59 -3268.981995* 0.0107 FIRE: 17 13:31:59 -3268.982385* 0.0092 FIRE: 18 13:31:59 -3268.982763* 0.0075 FIRE: 19 13:31:59 -3268.983108* 0.0066 FIRE: 20 13:31:59 -3268.983407* 0.0106 FIRE: 21 13:31:59 -3268.983668* 0.0133 FIRE: 22 13:31:59 -3268.983908* 0.0142 FIRE: 23 13:31:59 -3268.984136* 0.0126 FIRE: 24 13:31:59 -3268.984329* 0.0084 FIRE: 25 13:31:59 -3268.984426* 0.0048 FIRE: 26 13:31:59 -3268.984434* 0.0047 FIRE: 27 13:31:59 -3268.984447* 0.0045 FIRE: 28 13:31:59 -3268.984467* 0.0043 FIRE: 29 13:31:59 -3268.984491* 0.0040 FIRE: 30 13:31:59 -3268.984518* 0.0036 FIRE: 31 13:31:59 -3268.984545* 0.0032 FIRE: 32 13:31:59 -3268.984572* 0.0027 FIRE: 33 13:31:59 -3268.984600* 0.0021 FIRE: 34 13:31:59 -3268.984625* 0.0015 FIRE: 35 13:31:59 -3268.984647* 0.0011 FIRE: 36 13:31:59 -3268.984661* 0.0013 FIRE: 37 13:31:59 -3268.984669* 0.0013 FIRE: 38 13:31:59 -3268.984671* 0.0011 FIRE: 39 13:31:59 -3268.984671* 0.0010 FIRE: 40 13:31:59 -3268.984672* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960772 Iterations: 213 Function evaluations: 447 Current VFE: 0.9607718692159324 Energy of Supercell: -3273.7351366552484 Unrelaxed Cell Volume: 14648.577131760734 Current Relaxed Cell Volume: 14644.325207728372 Current Relaxation Volume: 4.251924032361785 Current Cell: [[ 2.44656334e+01 0.00000000e+00 0.00000000e+00] [-5.48138894e-05 2.44656402e+01 0.00000000e+00] [ 1.04418677e-04 8.01930437e-05 2.44656251e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:15 -3268.985319* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960772 Iterations: 226 Function evaluations: 457 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:34 -3268.985320* 0.0009 FIRE: 1 13:32:34 -3268.985321* 0.0008 FIRE: 2 13:32:34 -3268.985323* 0.0007 FIRE: 3 13:32:34 -3268.985326* 0.0006 FIRE: 4 13:32:34 -3268.985329* 0.0004 FIRE: 5 13:32:34 -3268.985332* 0.0003 FIRE: 6 13:32:34 -3268.985334* 0.0003 FIRE: 7 13:32:34 -3268.985336* 0.0003 FIRE: 8 13:32:34 -3268.985337* 0.0004 FIRE: 9 13:32:34 -3268.985338* 0.0006 FIRE: 10 13:32:34 -3268.985338* 0.0007 FIRE: 11 13:32:34 -3268.985339* 0.0007 FIRE: 12 13:32:34 -3268.985340* 0.0006 FIRE: 13 13:32:34 -3268.985341* 0.0004 FIRE: 14 13:32:34 -3268.985341* 0.0003 FIRE: 15 13:32:34 -3268.985341* 0.0003 FIRE: 16 13:32:34 -3268.985341* 0.0003 FIRE: 17 13:32:34 -3268.985341* 0.0002 FIRE: 18 13:32:34 -3268.985342* 0.0002 FIRE: 19 13:32:34 -3268.985342* 0.0001 FIRE: 20 13:32:34 -3268.985342* 0.0001 Optimization terminated successfully. Current function value: 0.960749 Iterations: 310 Function evaluations: 628 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9607492078353062 Vacancy Formation Energy (unrelaxed): 1.0126944236430973 Unrelaxed Cell Volume: 14648.577131760734 Relaxed Cell Volume: 14644.325207728372 Relaxation Volume: 4.251924032361785 Relaxed Cell Vector: [24.465637873828385, -1.827997336967994e-06, 24.46564096620348, 1.8051292237056107e-06, -2.1078695180793483e-06, 24.46563464660295] Unrelaxed Cell Vector: [24.468000501394272, 0.0, 24.468000501394272, 0.0, 0.0, 24.468000501394272] Relaxed Cell: [[ 2.44656379e+01 0.00000000e+00 0.00000000e+00] [-1.82799734e-06 2.44656410e+01 0.00000000e+00] [ 1.80512922e-06 -2.10786952e-06 2.44656346e+01]] Unrelaxed Cell: [[24.4680005 0. 0. ] [ 0. 24.4680005 0. ] [ 0. 0. 24.4680005]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0126944236473037, 1.0126944236449162, 1.0126944236430973] Formation Energy By Size: [0.960815017373875, 0.960745110980497, 0.9607492078353062] Relaxation Volume By Size: [4.2525578282075, 4.244076501359814, 4.251924032361785] [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: [1.01269442 1.01269442] Fitting Results: (array([1.01269442e+00, 3.13071283e-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: [0.96081502 0.96074511] Fitting Results: (array([0.96067177, 0.00916805]), 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: [4.25255783 4.2440765 ] Fitting Results: (array([4.23517806, 1.11230516]), 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: [1.01269442 1.01269442] Fitting Results: (array([1.01269442e+00, 5.39642505e-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: [0.96074511 0.96074921] Fitting Results: (array([ 0.96075484, -0.00121555]), 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: [4.2440765 4.25192403] Fitting Results: (array([ 4.26270361, -2.32838832]), 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: [1.01269442 1.01269442 1.01269442] Fitting Results: (array([1.01269442e+00, 3.70746406e-10]), array([1.78064396e-25]), 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: [0.96081502 0.96074511 0.96074921] Fitting Results: (array([0.9607083 , 0.00652752]), array([3.73997065e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.25255783 4.2440765 4.25192403] Fitting Results: (array([4.2472841 , 0.23734391]), array([4.10642697e-05]), 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: [1.01269442 1.01269442 1.01269442] Fitting Results: (array([ 1.01269442e+00, 1.52234792e-09, -3.99795587e-09]), 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: [0.96081502 0.96074511 0.96074921] Fitting Results: (array([ 0.96082195, -0.04624985, 0.1832245 ]), 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: [4.25255783 4.2440765 4.25192403] Fitting Results: (array([ 4.28494279, -17.25088101, 60.71297326]), 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: [1.01269442 1.01269442 1.01269442] Fitting Results: (array([ 1.01269442e+00, 9.78567921e-10, -7.72807343e-09]), 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: [0.96081502 0.96074511 0.96074921] Fitting Results: (array([ 0.9608024 , -0.02132866, 0.35417409]), 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: [4.25255783 4.2440765 4.25192403] Fitting Results: (array([ 4.27846605, -8.99303581, 117.35855297]), 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: [1.01269442 1.01269442 1.01269442] Fitting Results: (array([ 1.01269442e+00, 7.99945649e-10, -2.06059488e-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: [0.96081502 0.96074511 0.96074921] Fitting Results: (array([ 0.96078981, -0.01314248, 0.94436127]), 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: [4.25255783 4.2440765 4.25192403] Fitting Results: (array([ 4.27429331, -6.2804775 , 312.92201751]), 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: [[1.012694423642411, 1.012694423640599], [1.0126944236416138], [1.0126944236391346], [1.0126944236395612], [1.0126944236398352]] Formation Energy Fits By Size: [[0.9606717665677718, 0.9607548353831209], [0.9607083011477651], [0.9608219505849258], [0.9608024045532504], [0.9607898117264253]] Relaxation Volume Fits By Size: [[4.235178060076993, 4.262703607913944], [4.24728409920945], [4.284942792259029], [4.278466050925331], [4.274293312266342]] [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" 1.012694423640599 "source-unit" "eV" "source-std-uncert-value" 2.2661380626232178e-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" 4.078000083565712 "source-unit" "angstrom" } "host-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.7890452970564583 "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" 4.078000083565712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } } { "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" 0.9607548353831209 "source-unit" "eV" "source-std-uncert-value" 7.083776171789388e-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" 4.078000083565712 "source-unit" "angstrom" } "host-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.7890452970564583 "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" 4.078000083565712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.262703607913944 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02393830281546842 } "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" 4.078000083565712 "source-unit" "angstrom" } "host-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } } ]