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 EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 [3.5199998259544394] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0799993 0. 0. ] [ 0. 14.0799993 0. ] [ 0. 0. 14.0799993]] Unrelaxed Cell Vector: [14.079999303817758, 0.0, 14.079999303817758, 0.0, 0.0, 14.079999303817758] Unrelaxed Cell Energy: -1139.2000009158858 Energy of Unrelaxed Cell With Vacancy: -1139.2000009158858 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:15 -1133.099645* 0.1491 FIRE: 1 13:58:15 -1133.102644* 0.1332 FIRE: 2 13:58:15 -1133.107413* 0.1033 FIRE: 3 13:58:15 -1133.112100* 0.0633 FIRE: 4 13:58:15 -1133.115147* 0.0295 FIRE: 5 13:58:15 -1133.116112* 0.0286 FIRE: 6 13:58:15 -1133.116209* 0.0277 FIRE: 7 13:58:15 -1133.116392* 0.0261 FIRE: 8 13:58:15 -1133.116635* 0.0237 FIRE: 9 13:58:15 -1133.116910* 0.0207 FIRE: 10 13:58:15 -1133.117183* 0.0171 FIRE: 11 13:58:15 -1133.117428* 0.0132 FIRE: 12 13:58:15 -1133.117624* 0.0092 FIRE: 13 13:58:15 -1133.117779* 0.0091 FIRE: 14 13:58:15 -1133.117889* 0.0136 FIRE: 15 13:58:15 -1133.117974* 0.0167 FIRE: 16 13:58:15 -1133.118057* 0.0176 FIRE: 17 13:58:15 -1133.118155* 0.0159 FIRE: 18 13:58:15 -1133.118247* 0.0111 FIRE: 19 13:58:15 -1133.118284* 0.0050 FIRE: 20 13:58:15 -1133.118289* 0.0049 FIRE: 21 13:58:15 -1133.118299* 0.0047 FIRE: 22 13:58:15 -1133.118312* 0.0044 FIRE: 23 13:58:15 -1133.118327* 0.0039 FIRE: 24 13:58:15 -1133.118343* 0.0034 FIRE: 25 13:58:15 -1133.118359* 0.0028 FIRE: 26 13:58:15 -1133.118372* 0.0022 FIRE: 27 13:58:15 -1133.118384* 0.0015 FIRE: 28 13:58:15 -1133.118393* 0.0013 FIRE: 29 13:58:15 -1133.118397* 0.0020 FIRE: 30 13:58:15 -1133.118396* 0.0024 FIRE: 31 13:58:15 -1133.118396* 0.0024 FIRE: 32 13:58:15 -1133.118397* 0.0023 FIRE: 33 13:58:15 -1133.118397* 0.0022 FIRE: 34 13:58:15 -1133.118398* 0.0021 FIRE: 35 13:58:15 -1133.118399* 0.0019 FIRE: 36 13:58:15 -1133.118400* 0.0017 FIRE: 37 13:58:15 -1133.118401* 0.0015 FIRE: 38 13:58:15 -1133.118402* 0.0013 FIRE: 39 13:58:15 -1133.118403* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631213 Iterations: 327 Function evaluations: 598 Current VFE: 1.6312130448986863 Energy of Supercell: -1139.2000009158858 Unrelaxed Cell Volume: 2791.3088979531517 Current Relaxed Cell Volume: 2789.9260112500892 Current Relaxation Volume: 1.3828867030624679 Current Cell: [[ 1.40776744e+01 0.00000000e+00 0.00000000e+00] [-3.35722175e-07 1.40776731e+01 0.00000000e+00] [ 9.67070708e-08 1.04342313e-06 1.40776737e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:17 -1133.118788* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631213 Iterations: 111 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1133.118788* 0.0008 FIRE: 1 13:58:18 -1133.118788* 0.0008 FIRE: 2 13:58:18 -1133.118788* 0.0006 FIRE: 3 13:58:19 -1133.118789* 0.0005 FIRE: 4 13:58:19 -1133.118789* 0.0003 FIRE: 5 13:58:19 -1133.118789* 0.0002 FIRE: 6 13:58:19 -1133.118789* 0.0002 FIRE: 7 13:58:19 -1133.118789* 0.0002 FIRE: 8 13:58:19 -1133.118789* 0.0002 FIRE: 9 13:58:19 -1133.118789* 0.0002 FIRE: 10 13:58:19 -1133.118789* 0.0002 FIRE: 11 13:58:19 -1133.118789* 0.0002 FIRE: 12 13:58:19 -1133.118789* 0.0001 FIRE: 13 13:58:19 -1133.118789* 0.0001 FIRE: 14 13:58:19 -1133.118789* 0.0000 FIRE: 15 13:58:19 -1133.118789* 0.0000 FIRE: 16 13:58:19 -1133.118789* 0.0000 FIRE: 17 13:58:19 -1133.118789* 0.0000 FIRE: 18 13:58:19 -1133.118789* 0.0000 FIRE: 19 13:58:19 -1133.118789* 0.0000 FIRE: 20 13:58:19 -1133.118789* 0.0000 Optimization terminated successfully. Current function value: 1.631212 Iterations: 164 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.6312118425892095 Vacancy Formation Energy (unrelaxed): 1.6503559908016996 Unrelaxed Cell Volume: 2791.3088979531517 Relaxed Cell Volume: 2789.9260112500892 Relaxation Volume: 1.3828867030624679 Relaxed Cell Vector: [14.077673733217702, -3.45029193346918e-07, 14.077673636310937, 9.770987349440137e-08, 1.0608636018098e-06, 14.077673161558025] Unrelaxed Cell Vector: [14.079999303817758, 0.0, 14.079999303817758, 0.0, 0.0, 14.079999303817758] Relaxed Cell: [[ 1.40776737e+01 0.00000000e+00 0.00000000e+00] [-3.45029193e-07 1.40776736e+01 0.00000000e+00] [ 9.77098735e-08 1.06086360e-06 1.40776732e+01]] Unrelaxed Cell: [[14.0799993 0. 0. ] [ 0. 14.0799993 0. ] [ 0. 0. 14.0799993]] Supercell Size: 5 Unrelaxed Cell: [[17.59999913 0. 0. ] [ 0. 17.59999913 0. ] [ 0. 0. 17.59999913]] Unrelaxed Cell Vector: [17.599999129772197, 0.0, 17.599999129772197, 0.0, 0.0, 17.599999129772197] Unrelaxed Cell Energy: -2225.0000017883704 Energy of Unrelaxed Cell With Vacancy: -2225.0000017883704 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -2218.899646* 0.1491 FIRE: 1 13:58:20 -2218.902645* 0.1332 FIRE: 2 13:58:20 -2218.907414* 0.1033 FIRE: 3 13:58:20 -2218.912101* 0.0633 FIRE: 4 13:58:20 -2218.915148* 0.0295 FIRE: 5 13:58:20 -2218.916114* 0.0286 FIRE: 6 13:58:20 -2218.916211* 0.0277 FIRE: 7 13:58:20 -2218.916393* 0.0261 FIRE: 8 13:58:20 -2218.916637* 0.0237 FIRE: 9 13:58:20 -2218.916911* 0.0207 FIRE: 10 13:58:20 -2218.917185* 0.0171 FIRE: 11 13:58:20 -2218.917429* 0.0132 FIRE: 12 13:58:20 -2218.917626* 0.0092 FIRE: 13 13:58:20 -2218.917781* 0.0091 FIRE: 14 13:58:20 -2218.917893* 0.0136 FIRE: 15 13:58:20 -2218.917981* 0.0167 FIRE: 16 13:58:20 -2218.918076* 0.0177 FIRE: 17 13:58:20 -2218.918196* 0.0160 FIRE: 18 13:58:20 -2218.918329* 0.0113 FIRE: 19 13:58:20 -2218.918427* 0.0040 FIRE: 20 13:58:20 -2218.918437* 0.0047 FIRE: 21 13:58:20 -2218.918444* 0.0046 FIRE: 22 13:58:20 -2218.918457* 0.0042 FIRE: 23 13:58:20 -2218.918474* 0.0038 FIRE: 24 13:58:20 -2218.918493* 0.0032 FIRE: 25 13:58:20 -2218.918512* 0.0025 FIRE: 26 13:58:20 -2218.918528* 0.0020 FIRE: 27 13:58:20 -2218.918542* 0.0021 FIRE: 28 13:58:20 -2218.918553* 0.0022 FIRE: 29 13:58:20 -2218.918562* 0.0022 FIRE: 30 13:58:20 -2218.918569* 0.0021 FIRE: 31 13:58:20 -2218.918575* 0.0016 FIRE: 32 13:58:20 -2218.918577* 0.0014 FIRE: 33 13:58:20 -2218.918577* 0.0014 FIRE: 34 13:58:20 -2218.918578* 0.0014 FIRE: 35 13:58:20 -2218.918579* 0.0013 FIRE: 36 13:58:20 -2218.918580* 0.0012 FIRE: 37 13:58:20 -2218.918581* 0.0011 FIRE: 38 13:58:20 -2218.918582* 0.0010 FIRE: 39 13:58:20 -2218.918583* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631223 Iterations: 380 Function evaluations: 673 Current VFE: 1.6312226459813246 Energy of Supercell: -2225.0000017883704 Unrelaxed Cell Volume: 5451.775191314753 Current Relaxed Cell Volume: 5450.395726631373 Current Relaxation Volume: 1.37946468338032 Current Cell: [[ 1.75985148e+01 0.00000000e+00 0.00000000e+00] [-6.81761005e-07 1.75985144e+01 0.00000000e+00] [-6.26318091e-08 7.66911743e-07 1.75985145e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:24 -2218.918779* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631223 Iterations: 127 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:26 -2218.918779* 0.0009 FIRE: 1 13:58:26 -2218.918780* 0.0008 FIRE: 2 13:58:26 -2218.918780* 0.0007 FIRE: 3 13:58:26 -2218.918781* 0.0005 FIRE: 4 13:58:26 -2218.918782* 0.0004 FIRE: 5 13:58:26 -2218.918783* 0.0003 FIRE: 6 13:58:26 -2218.918783* 0.0003 FIRE: 7 13:58:26 -2218.918783* 0.0002 FIRE: 8 13:58:26 -2218.918783* 0.0002 FIRE: 9 13:58:26 -2218.918783* 0.0002 FIRE: 10 13:58:26 -2218.918783* 0.0002 FIRE: 11 13:58:26 -2218.918783* 0.0002 FIRE: 12 13:58:26 -2218.918783* 0.0002 FIRE: 13 13:58:26 -2218.918783* 0.0001 FIRE: 14 13:58:26 -2218.918784* 0.0001 FIRE: 15 13:58:26 -2218.918784* 0.0001 FIRE: 16 13:58:26 -2218.918784* 0.0001 FIRE: 17 13:58:26 -2218.918784* 0.0001 FIRE: 18 13:58:26 -2218.918784* 0.0001 FIRE: 19 13:58:26 -2218.918784* 0.0001 FIRE: 20 13:58:26 -2218.918784* 0.0001 Optimization terminated successfully. Current function value: 1.631218 Iterations: 176 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.6312180165728023 Vacancy Formation Energy (unrelaxed): 1.6503559908078387 Unrelaxed Cell Volume: 5451.775191314753 Relaxed Cell Volume: 5450.395726631373 Relaxation Volume: 1.37946468338032 Relaxed Cell Vector: [17.598511491896467, -6.779201932880314e-07, 17.598512196977623, -6.448155634520257e-08, 7.841732925163819e-07, 17.598512269102795] Unrelaxed Cell Vector: [17.599999129772197, 0.0, 17.599999129772197, 0.0, 0.0, 17.599999129772197] Relaxed Cell: [[ 1.75985115e+01 0.00000000e+00 0.00000000e+00] [-6.77920193e-07 1.75985122e+01 0.00000000e+00] [-6.44815563e-08 7.84173293e-07 1.75985123e+01]] Unrelaxed Cell: [[17.59999913 0. 0. ] [ 0. 17.59999913 0. ] [ 0. 0. 17.59999913]] Supercell Size: 6 Unrelaxed Cell: [[21.11999896 0. 0. ] [ 0. 21.11999896 0. ] [ 0. 0. 21.11999896]] Unrelaxed Cell Vector: [21.119998955726636, 0.0, 21.119998955726636, 0.0, 0.0, 21.119998955726636] Unrelaxed Cell Energy: -3844.8000030909716 Energy of Unrelaxed Cell With Vacancy: -3844.8000030909716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -3838.699647* 0.1491 FIRE: 1 13:58:29 -3838.702646* 0.1332 FIRE: 2 13:58:29 -3838.707415* 0.1033 FIRE: 3 13:58:29 -3838.712102* 0.0633 FIRE: 4 13:58:29 -3838.715150* 0.0295 FIRE: 5 13:58:29 -3838.716115* 0.0286 FIRE: 6 13:58:29 -3838.716212* 0.0277 FIRE: 7 13:58:29 -3838.716395* 0.0261 FIRE: 8 13:58:29 -3838.716638* 0.0237 FIRE: 9 13:58:29 -3838.716913* 0.0207 FIRE: 10 13:58:29 -3838.717186* 0.0171 FIRE: 11 13:58:29 -3838.717431* 0.0132 FIRE: 12 13:58:29 -3838.717627* 0.0092 FIRE: 13 13:58:29 -3838.717782* 0.0091 FIRE: 14 13:58:29 -3838.717895* 0.0136 FIRE: 15 13:58:29 -3838.717983* 0.0167 FIRE: 16 13:58:29 -3838.718078* 0.0177 FIRE: 17 13:58:29 -3838.718199* 0.0160 FIRE: 18 13:58:29 -3838.718332* 0.0113 FIRE: 19 13:58:29 -3838.718432* 0.0040 FIRE: 20 13:58:29 -3838.718449* 0.0047 FIRE: 21 13:58:29 -3838.718456* 0.0045 FIRE: 22 13:58:29 -3838.718471* 0.0042 FIRE: 23 13:58:29 -3838.718490* 0.0037 FIRE: 24 13:58:29 -3838.718511* 0.0031 FIRE: 25 13:58:29 -3838.718533* 0.0025 FIRE: 26 13:58:29 -3838.718554* 0.0019 FIRE: 27 13:58:29 -3838.718571* 0.0021 FIRE: 28 13:58:29 -3838.718587* 0.0021 FIRE: 29 13:58:29 -3838.718601* 0.0022 FIRE: 30 13:58:29 -3838.718614* 0.0021 FIRE: 31 13:58:29 -3838.718625* 0.0016 FIRE: 32 13:58:29 -3838.718633* 0.0014 FIRE: 33 13:58:29 -3838.718635* 0.0014 FIRE: 34 13:58:29 -3838.718636* 0.0014 FIRE: 35 13:58:29 -3838.718636* 0.0013 FIRE: 36 13:58:29 -3838.718638* 0.0013 FIRE: 37 13:58:29 -3838.718639* 0.0012 FIRE: 38 13:58:29 -3838.718641* 0.0011 FIRE: 39 13:58:29 -3838.718642* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631247 Iterations: 200 Function evaluations: 417 Current VFE: 1.6312474893838953 Energy of Supercell: -3844.8000030909716 Unrelaxed Cell Volume: 9420.667530591885 Current Relaxed Cell Volume: 9419.290302531319 Current Relaxation Volume: 1.3772280605662672 Current Cell: [[2.11189676e+01 0.00000000e+00 0.00000000e+00] [3.46580640e-05 2.11189709e+01 0.00000000e+00] [4.21615017e-05 4.78594645e-05 2.11189706e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:33 -3838.718756* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631247 Iterations: 229 Function evaluations: 452 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:37 -3838.718756* 0.0010 FIRE: 1 13:58:37 -3838.718757* 0.0009 FIRE: 2 13:58:37 -3838.718758* 0.0009 FIRE: 3 13:58:37 -3838.718760* 0.0007 FIRE: 4 13:58:37 -3838.718763* 0.0006 FIRE: 5 13:58:37 -3838.718765* 0.0004 FIRE: 6 13:58:37 -3838.718766* 0.0003 FIRE: 7 13:58:37 -3838.718767* 0.0003 FIRE: 8 13:58:37 -3838.718768* 0.0003 FIRE: 9 13:58:37 -3838.718769* 0.0003 FIRE: 10 13:58:37 -3838.718770* 0.0004 FIRE: 11 13:58:37 -3838.718771* 0.0004 FIRE: 12 13:58:37 -3838.718771* 0.0004 FIRE: 13 13:58:37 -3838.718771* 0.0004 FIRE: 14 13:58:37 -3838.718771* 0.0003 FIRE: 15 13:58:37 -3838.718771* 0.0003 FIRE: 16 13:58:37 -3838.718771* 0.0002 FIRE: 17 13:58:37 -3838.718771* 0.0002 FIRE: 18 13:58:37 -3838.718772* 0.0001 FIRE: 19 13:58:37 -3838.718772* 0.0001 FIRE: 20 13:58:37 -3838.718772* 0.0001 Optimization terminated successfully. Current function value: 1.631231 Iterations: 345 Function evaluations: 674 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.6312314867614077 Vacancy Formation Energy (unrelaxed): 1.6503559908137504 Unrelaxed Cell Volume: 9420.667530591885 Relaxed Cell Volume: 9419.290302531319 Relaxation Volume: 1.3772280605662672 Relaxed Cell Vector: [21.11896472415248, 5.520578044082849e-07, 21.11896670280769, 5.862793559528566e-06, -2.458670990474106e-07, 21.11896074249215] Unrelaxed Cell Vector: [21.119998955726636, 0.0, 21.119998955726636, 0.0, 0.0, 21.119998955726636] Relaxed Cell: [[ 2.11189647e+01 0.00000000e+00 0.00000000e+00] [ 5.52057804e-07 2.11189667e+01 0.00000000e+00] [ 5.86279356e-06 -2.45867099e-07 2.11189607e+01]] Unrelaxed Cell: [[21.11999896 0. 0. ] [ 0. 21.11999896 0. ] [ 0. 0. 21.11999896]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6503559908016996, 1.6503559908078387, 1.6503559908137504] Formation Energy By Size: [1.6312118425892095, 1.6312180165728023, 1.6312314867614077] Relaxation Volume By Size: [1.3828867030624679, 1.37946468338032, 1.3772280605662672] [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: [1.65035599 1.65035599] Fitting Results: (array([ 1.65035599e+00, -8.05122827e-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: [1.63121184 1.63121802] Fitting Results: (array([ 1.63122449e+00, -8.09702766e-04]), 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: [1.3828867 1.37946468] Fitting Results: (array([1.37587437, 0.44878947]), 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: [1.65035599 1.65035599] Fitting Results: (array([ 1.65035599e+00, -1.75402448e-09]), 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: [1.63121802 1.63123149] Fitting Results: (array([ 1.63124999, -0.00399665]), 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: [1.37946468 1.37722806] Fitting Results: (array([1.37415578, 0.66361336]), 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: [1.65035599 1.65035599 1.65035599] Fitting Results: (array([ 1.65035599e+00, -1.04645710e-09]), array([3.12304546e-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: [1.63121184 1.63121802 1.63123149] Fitting Results: (array([ 1.63123571e+00, -1.62013671e-03]), array([3.52307353e-11]), 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: [1.3828867 1.37946468 1.37722806] Fitting Results: (array([1.37511851, 0.50341874]), array([1.60080087e-07]), 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: [1.65035599 1.65035599 1.65035599] Fitting Results: (array([ 1.65035599e+00, -5.86929683e-09, 1.67432053e-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: [1.63121184 1.63121802 1.63123149] Fitting Results: (array([ 1.63127059, -0.01781863, 0.05623547]), 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: [1.3828867 1.37946468 1.37722806] Fitting Results: (array([ 1.37276725, 1.5953174 , -3.79068857]), 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: [1.65035599 1.65035599 1.65035599] Fitting Results: (array([ 1.65035599e+00, -3.59197799e-09, 3.23647195e-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: [1.63121184 1.63121802 1.63123149] Fitting Results: (array([ 1.63126459, -0.01016979, 0.10870351]), 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: [1.3828867 1.37946468 1.37722806] Fitting Results: (array([ 1.37317163, 1.07972876, -7.32742446]), 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: [1.65035599 1.65035599 1.65035599] Fitting Results: (array([ 1.65035599e+00, -2.84391844e-09, 8.62965082e-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: [1.63121184 1.63121802 1.63123149] Fitting Results: (array([ 1.63126072, -0.00765728, 0.28984441]), 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: [1.3828867 1.37946468 1.37722806] Fitting Results: (array([ 1.37343216, 0.91036687, -19.53766801]), 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: [[1.6503559908142789, 1.6503559908218708], [1.6503559908176182], [1.6503559908280043], [1.6503559908262184], [1.6503559908250665]] Formation Energy Fits By Size: [[1.6312244941949317, 1.6312499897677342], [1.6312357074286836], [1.631270588839799], [1.6312645897501112], [1.6312607247457551]] Relaxation Volume Fits By Size: [[1.3758743676482295, 1.3741557764810302], [1.3751185123226224], [1.3727672458691205], [1.3731716291175222], [1.3734321591474716]] [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" 1.6503559908218708 "source-unit" "eV" "source-std-uncert-value" 1.600262248757762e-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" 3.5199998259544394 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998259544394 "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" 4.45000000357738 "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" 3.5199998259544394 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199998259544394 "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" 1.6312499897677342 "source-unit" "eV" "source-std-uncert-value" 2.608458733445439e-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" 3.5199998259544394 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998259544394 "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" 4.45000000357738 "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" 3.5199998259544394 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199998259544394 "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" 1.3741557764810302 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007694351093968722 } "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" 3.5199998259544394 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998259544394 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998259544394 "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" ] } } ]