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_Ackland_1987_Au__MO_754413982908_000 [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: -969.9955960466988 Energy of Unrelaxed Cell With Vacancy: -969.9955960466988 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:19 -965.193856* 0.1302 FIRE: 1 13:31:19 -965.196839* 0.1263 FIRE: 2 13:31:19 -965.202452* 0.1182 FIRE: 3 13:31:19 -965.210010* 0.1057 FIRE: 4 13:31:19 -965.218540* 0.0882 FIRE: 5 13:31:19 -965.226876* 0.0658 FIRE: 6 13:31:19 -965.233817* 0.0385 FIRE: 7 13:31:19 -965.238375* 0.0214 FIRE: 8 13:31:19 -965.240199* 0.0253 FIRE: 9 13:31:19 -965.240273* 0.0247 FIRE: 10 13:31:19 -965.240416* 0.0235 FIRE: 11 13:31:19 -965.240620* 0.0218 FIRE: 12 13:31:19 -965.240874* 0.0197 FIRE: 13 13:31:19 -965.241161* 0.0171 FIRE: 14 13:31:19 -965.241467* 0.0141 FIRE: 15 13:31:19 -965.241775* 0.0115 FIRE: 16 13:31:19 -965.242100* 0.0101 FIRE: 17 13:31:19 -965.242420* 0.0085 FIRE: 18 13:31:19 -965.242707* 0.0067 FIRE: 19 13:31:19 -965.242936* 0.0066 FIRE: 20 13:31:19 -965.243094* 0.0104 FIRE: 21 13:31:19 -965.243189* 0.0129 FIRE: 22 13:31:19 -965.243244* 0.0134 FIRE: 23 13:31:19 -965.243253* 0.0132 FIRE: 24 13:31:19 -965.243271* 0.0127 FIRE: 25 13:31:19 -965.243295* 0.0120 FIRE: 26 13:31:19 -965.243326* 0.0111 FIRE: 27 13:31:19 -965.243359* 0.0099 FIRE: 28 13:31:19 -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: 294 Function evaluations: 573 Current VFE: 0.9608237846981638 Energy of Supercell: -969.9955960466988 Unrelaxed Cell Volume: 4340.31915015133 Current Relaxed Cell Volume: 4336.065716030454 Current Relaxation Volume: 4.253434120876591 Current Cell: [[1.63066806e+01 0.00000000e+00 0.00000000e+00] [4.05948215e-05 1.63066709e+01 0.00000000e+00] [3.92655692e-05 9.82506176e-05 1.63066588e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:24 -965.245727* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960824 Iterations: 336 Function evaluations: 616 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:38 -965.245727* 0.0009 FIRE: 1 13:31:38 -965.245727* 0.0009 FIRE: 2 13:31:38 -965.245728* 0.0008 FIRE: 3 13:31:38 -965.245729* 0.0007 FIRE: 4 13:31:38 -965.245730* 0.0007 FIRE: 5 13:31:38 -965.245731* 0.0005 FIRE: 6 13:31:38 -965.245733* 0.0004 FIRE: 7 13:31:38 -965.245734* 0.0003 FIRE: 8 13:31:38 -965.245735* 0.0003 FIRE: 9 13:31:38 -965.245735* 0.0003 FIRE: 10 13:31:38 -965.245735* 0.0003 FIRE: 11 13:31:38 -965.245735* 0.0002 FIRE: 12 13:31:38 -965.245735* 0.0002 FIRE: 13 13:31:38 -965.245735* 0.0002 FIRE: 14 13:31:38 -965.245735* 0.0002 FIRE: 15 13:31:38 -965.245736* 0.0002 FIRE: 16 13:31:38 -965.245736* 0.0002 FIRE: 17 13:31:38 -965.245736* 0.0001 FIRE: 18 13:31:38 -965.245736* 0.0001 FIRE: 19 13:31:38 -965.245736* 0.0001 FIRE: 20 13:31:38 -965.245736* 0.0001 Optimization terminated successfully. Current function value: 0.960815 Iterations: 316 Function evaluations: 621 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9608150175224637 Vacancy Formation Energy (unrelaxed): 1.0126944236500321 Unrelaxed Cell Volume: 4340.31915015133 Relaxed Cell Volume: 4336.065716030454 Relaxation Volume: 4.253434120876591 Relaxed Cell Vector: [16.306665255146456, -9.096580450461936e-08, 16.30667456189908, 4.186796502953743e-06, -3.348287491684707e-06, 16.30667125357838] Unrelaxed Cell Vector: [16.312000334262848, 0.0, 16.312000334262848, 0.0, 0.0, 16.312000334262848] Relaxed Cell: [[ 1.63066653e+01 0.00000000e+00 0.00000000e+00] [-9.09658045e-08 1.63066746e+01 0.00000000e+00] [ 4.18679650e-06 -3.34828749e-06 1.63066713e+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: -1894.5226485286835 Energy of Unrelaxed Cell With Vacancy: -1894.5226485286835 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:56 -1889.720909* 0.1302 FIRE: 1 13:31:56 -1889.723891* 0.1263 FIRE: 2 13:31:56 -1889.729504* 0.1182 FIRE: 3 13:31:56 -1889.737062* 0.1057 FIRE: 4 13:31:56 -1889.745594* 0.0882 FIRE: 5 13:31:56 -1889.753934* 0.0658 FIRE: 6 13:31:56 -1889.760886* 0.0385 FIRE: 7 13:31:57 -1889.765475* 0.0213 FIRE: 8 13:31:57 -1889.767379* 0.0252 FIRE: 9 13:31:57 -1889.767458* 0.0246 FIRE: 10 13:31:57 -1889.767612* 0.0234 FIRE: 11 13:31:57 -1889.767831* 0.0218 FIRE: 12 13:31:57 -1889.768105* 0.0196 FIRE: 13 13:31:57 -1889.768418* 0.0170 FIRE: 14 13:31:57 -1889.768755* 0.0140 FIRE: 15 13:31:57 -1889.769100* 0.0120 FIRE: 16 13:31:57 -1889.769471* 0.0107 FIRE: 17 13:31:57 -1889.769849* 0.0092 FIRE: 18 13:31:57 -1889.770211* 0.0075 FIRE: 19 13:31:57 -1889.770532* 0.0067 FIRE: 20 13:31:57 -1889.770799* 0.0106 FIRE: 21 13:31:57 -1889.771017* 0.0133 FIRE: 22 13:31:57 -1889.771204* 0.0140 FIRE: 23 13:31:57 -1889.771369* 0.0124 FIRE: 24 13:31:57 -1889.771491* 0.0082 FIRE: 25 13:31:57 -1889.771514* 0.0047 FIRE: 26 13:31:57 -1889.771521* 0.0046 FIRE: 27 13:31:57 -1889.771534* 0.0045 FIRE: 28 13:31:57 -1889.771553* 0.0042 FIRE: 29 13:31:57 -1889.771575* 0.0039 FIRE: 30 13:31:57 -1889.771600* 0.0034 FIRE: 31 13:31:57 -1889.771626* 0.0030 FIRE: 32 13:31:57 -1889.771650* 0.0025 FIRE: 33 13:31:57 -1889.771675* 0.0019 FIRE: 34 13:31:57 -1889.771697* 0.0013 FIRE: 35 13:31:57 -1889.771714* 0.0012 FIRE: 36 13:31:57 -1889.771724* 0.0014 FIRE: 37 13:31:57 -1889.771728* 0.0014 FIRE: 38 13:31:57 -1889.771728* 0.0013 FIRE: 39 13:31:57 -1889.771729* 0.0013 FIRE: 40 13:31:57 -1889.771730* 0.0012 FIRE: 41 13:31:58 -1889.771731* 0.0011 FIRE: 42 13:31:58 -1889.771732* 0.0010 FIRE: 43 13:31:58 -1889.771734* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960753 Iterations: 278 Function evaluations: 546 Current VFE: 0.9607532208649445 Energy of Supercell: -1894.5226485286835 Unrelaxed Cell Volume: 8477.185840139322 Current Relaxed Cell Volume: 8472.942527813077 Current Relaxation Volume: 4.243312326245359 Current Cell: [[ 2.03865823e+01 0.00000000e+00 0.00000000e+00] [ 1.18196232e-05 2.03866084e+01 0.00000000e+00] [-2.72227150e-05 7.55996386e-05 2.03866025e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:15 -1889.772850* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960753 Iterations: 216 Function evaluations: 448 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:25 -1889.772850* 0.0009 FIRE: 1 13:32:25 -1889.772851* 0.0008 FIRE: 2 13:32:25 -1889.772852* 0.0007 FIRE: 3 13:32:25 -1889.772853* 0.0006 FIRE: 4 13:32:25 -1889.772854* 0.0004 FIRE: 5 13:32:25 -1889.772856* 0.0003 FIRE: 6 13:32:25 -1889.772857* 0.0003 FIRE: 7 13:32:25 -1889.772857* 0.0002 FIRE: 8 13:32:25 -1889.772857* 0.0002 FIRE: 9 13:32:25 -1889.772857* 0.0002 FIRE: 10 13:32:25 -1889.772857* 0.0002 FIRE: 11 13:32:25 -1889.772857* 0.0002 FIRE: 12 13:32:25 -1889.772857* 0.0002 FIRE: 13 13:32:25 -1889.772858* 0.0002 FIRE: 14 13:32:25 -1889.772858* 0.0002 FIRE: 15 13:32:25 -1889.772858* 0.0002 FIRE: 16 13:32:25 -1889.772858* 0.0001 FIRE: 17 13:32:25 -1889.772858* 0.0001 FIRE: 18 13:32:25 -1889.772858* 0.0001 FIRE: 19 13:32:25 -1889.772858* 0.0001 FIRE: 20 13:32:25 -1889.772858* 0.0001 Optimization terminated successfully. Current function value: 0.960745 Iterations: 272 Function evaluations: 565 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9607451179538202 Vacancy Formation Energy (unrelaxed): 1.0126944236512827 Unrelaxed Cell Volume: 8477.185840139322 Relaxed Cell Volume: 8472.942527813077 Relaxation Volume: 4.243312326245359 Relaxed Cell Vector: [20.38661520838952, 1.4715126512805209e-05, 20.386584865670166, -3.135060076490004e-05, 4.83804408210276e-05, 20.386579635297707] Unrelaxed Cell Vector: [20.39000041782856, 0.0, 20.39000041782856, 0.0, 0.0, 20.39000041782856] Relaxed Cell: [[ 2.03866152e+01 0.00000000e+00 0.00000000e+00] [ 1.47151265e-05 2.03865849e+01 0.00000000e+00] [-3.13506008e-05 4.83804408e-05 2.03865796e+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: -3273.735136657616 Energy of Unrelaxed Cell With Vacancy: -3273.735136657616 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:33 -3268.933397* 0.1302 FIRE: 1 13:32:33 -3268.936379* 0.1263 FIRE: 2 13:32:33 -3268.941992* 0.1182 FIRE: 3 13:32:33 -3268.949550* 0.1057 FIRE: 4 13:32:33 -3268.958081* 0.0882 FIRE: 5 13:32:33 -3268.966421* 0.0658 FIRE: 6 13:32:33 -3268.973373* 0.0385 FIRE: 7 13:32:33 -3268.977964* 0.0213 FIRE: 8 13:32:33 -3268.979874* 0.0252 FIRE: 9 13:32:33 -3268.979953* 0.0246 FIRE: 10 13:32:33 -3268.980108* 0.0234 FIRE: 11 13:32:33 -3268.980330* 0.0218 FIRE: 12 13:32:33 -3268.980606* 0.0196 FIRE: 13 13:32:33 -3268.980923* 0.0170 FIRE: 14 13:32:33 -3268.981265* 0.0140 FIRE: 15 13:32:33 -3268.981615* 0.0120 FIRE: 16 13:32:33 -3268.981995* 0.0107 FIRE: 17 13:32:33 -3268.982385* 0.0092 FIRE: 18 13:32:33 -3268.982763* 0.0075 FIRE: 19 13:32:33 -3268.983108* 0.0066 FIRE: 20 13:32:33 -3268.983407* 0.0106 FIRE: 21 13:32:33 -3268.983668* 0.0133 FIRE: 22 13:32:33 -3268.983908* 0.0142 FIRE: 23 13:32:33 -3268.984136* 0.0126 FIRE: 24 13:32:33 -3268.984329* 0.0084 FIRE: 25 13:32:33 -3268.984426* 0.0048 FIRE: 26 13:32:33 -3268.984434* 0.0047 FIRE: 27 13:32:33 -3268.984447* 0.0045 FIRE: 28 13:32:33 -3268.984467* 0.0043 FIRE: 29 13:32:33 -3268.984491* 0.0040 FIRE: 30 13:32:33 -3268.984518* 0.0036 FIRE: 31 13:32:33 -3268.984545* 0.0032 FIRE: 32 13:32:34 -3268.984572* 0.0027 FIRE: 33 13:32:34 -3268.984600* 0.0021 FIRE: 34 13:32:34 -3268.984625* 0.0015 FIRE: 35 13:32:34 -3268.984647* 0.0011 FIRE: 36 13:32:34 -3268.984661* 0.0013 FIRE: 37 13:32:34 -3268.984669* 0.0013 FIRE: 38 13:32:34 -3268.984671* 0.0011 FIRE: 39 13:32:34 -3268.984671* 0.0010 FIRE: 40 13:32:34 -3268.984672* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960772 Iterations: 180 Function evaluations: 393 Current VFE: 0.9607718709271467 Energy of Supercell: -3273.735136657616 Unrelaxed Cell Volume: 14648.577131760734 Current Relaxed Cell Volume: 14644.323773138152 Current Relaxation Volume: 4.2533586225818 Current Cell: [[ 2.44656277e+01 0.00000000e+00 0.00000000e+00] [ 1.05018415e-04 2.44656338e+01 0.00000000e+00] [ 8.05214801e-05 -5.53069722e-05 2.44656348e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:46 -3268.985319* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.960772 Iterations: 232 Function evaluations: 469 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:58 -3268.985320* 0.0009 FIRE: 1 13:32:58 -3268.985321* 0.0008 FIRE: 2 13:32:58 -3268.985323* 0.0007 FIRE: 3 13:32:58 -3268.985326* 0.0006 FIRE: 4 13:32:58 -3268.985329* 0.0004 FIRE: 5 13:32:58 -3268.985332* 0.0003 FIRE: 6 13:32:58 -3268.985335* 0.0003 FIRE: 7 13:32:59 -3268.985336* 0.0003 FIRE: 8 13:32:59 -3268.985337* 0.0004 FIRE: 9 13:32:59 -3268.985338* 0.0006 FIRE: 10 13:32:59 -3268.985338* 0.0007 FIRE: 11 13:32:59 -3268.985339* 0.0007 FIRE: 12 13:32:59 -3268.985340* 0.0006 FIRE: 13 13:32:59 -3268.985341* 0.0004 FIRE: 14 13:32:59 -3268.985341* 0.0003 FIRE: 15 13:32:59 -3268.985341* 0.0003 FIRE: 16 13:32:59 -3268.985341* 0.0003 FIRE: 17 13:32:59 -3268.985341* 0.0002 FIRE: 18 13:32:59 -3268.985342* 0.0002 FIRE: 19 13:32:59 -3268.985342* 0.0001 FIRE: 20 13:32:59 -3268.985342* 0.0001 Optimization terminated successfully. Current function value: 0.960749 Iterations: 337 Function evaluations: 654 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9607492197760621 Vacancy Formation Energy (unrelaxed): 1.0126944236521922 Unrelaxed Cell Volume: 14648.577131760734 Relaxed Cell Volume: 14644.323773138152 Relaxation Volume: 4.2533586225818 Relaxed Cell Vector: [24.465648027075723, 2.6038510868751472e-06, 24.46563453415984, -8.480297361616535e-06, -5.723062196070361e-05, 24.46563441424047] Unrelaxed Cell Vector: [24.468000501394272, 0.0, 24.468000501394272, 0.0, 0.0, 24.468000501394272] Relaxed Cell: [[ 2.44656480e+01 0.00000000e+00 0.00000000e+00] [ 2.60385109e-06 2.44656345e+01 0.00000000e+00] [-8.48029736e-06 -5.72306220e-05 2.44656344e+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: [1.0126944236500321, 1.0126944236512827, 1.0126944236521922] Formation Energy By Size: [0.9608150175224637, 0.9607451179538202, 0.9607492197760621] Relaxation Volume By Size: [4.253434120876591, 4.243312326245359, 4.2533586225818] [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, -1.63989728e-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 0.96074512] Fitting Results: (array([0.96067178, 0.00916716]), 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: [4.25343412 4.24331233] Fitting Results: (array([4.23269274, 1.32744848]), 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, -2.69914420e-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: [0.96074512 0.96074922] Fitting Results: (array([ 0.96075485, -0.00121702]), 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: [4.24331233 4.25335862] Fitting Results: (array([ 4.26715848, -2.98076924]), 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, -1.90920975e-10]), array([3.88611623e-26]), 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 0.96074512 0.96074922] Fitting Results: (array([0.96070832, 0.00652648]), array([3.74038762e-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: [4.25343412 4.24331233 4.25335862] Fitting Results: (array([4.24785115, 0.2318776 ]), array([6.43824382e-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, -7.28907709e-10, 1.86770097e-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 0.96074512 0.96074922] Fitting Results: (array([ 0.96082197, -0.04625383, 0.18323471]), 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: [4.25343412 4.24331233 4.25335862] Fitting Results: (array([ 4.29500497, -21.66576627, 76.02092681]), 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, -4.74873274e-10, 3.61027752e-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 0.96074512 0.96074922] Fitting Results: (array([ 0.96080243, -0.02133126, 0.35419384]), 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: [4.25343412 4.24331233 4.25335862] Fitting Results: (array([ 4.28689521, -11.3258173 , 146.94892188]), 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, -3.91427404e-10, 9.62635698e-09]), 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 0.96074512 0.96074922] Fitting Results: (array([ 0.96078983, -0.01314462, 0.94441391]), 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: [4.25343412 4.24331233 4.25335862] Fitting Results: (array([ 4.28167037, -7.92932416, 391.82106412]), 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: [[1.0126944236525939, 1.012694423653442], [1.0126944236529671], [1.012694423654126], [1.012694423653927], [1.0126944236537978]] Formation Energy Fits By Size: [[0.9606717807014725, 0.9607548541472735], [0.9607083173179896], [0.9608219730902384], [0.960802425969021], [0.9607898324402419]] Relaxation Volume Fits By Size: [[4.2326927384355395, 4.267158480186802], [4.24785115129771], [4.295004973522256], [4.286895209621489], [4.281670371450487]] [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" 1.012694423653442 "source-unit" "eV" "source-std-uncert-value" 2.265115108457395e-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" 3.789045297058065 "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" 0.9607548541472735 "source-unit" "eV" "source-std-uncert-value" 7.083803462963865e-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" 3.789045297058065 "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" 4.267158480186802 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03047473345213165 } "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" ] } } ]