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_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002 [3.5213917642831802] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556706 0. 0. ] [ 0. 14.08556706 0. ] [ 0. 0. 14.08556706]] Unrelaxed Cell Vector: [14.085567057132721, 0.0, 14.085567057132721, 0.0, 0.0, 14.085567057132721] Unrelaxed Cell Energy: -1139.200000006319 Energy of Unrelaxed Cell With Vacancy: -1139.200000006319 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:24 -1133.556641* 0.0478 FIRE: 1 14:13:24 -1133.557055* 0.0430 FIRE: 2 14:13:24 -1133.557740* 0.0341 FIRE: 3 14:13:24 -1133.558479* 0.0221 FIRE: 4 14:13:24 -1133.559077* 0.0157 FIRE: 5 14:13:24 -1133.559452* 0.0124 FIRE: 6 14:13:24 -1133.559637* 0.0115 FIRE: 7 14:13:24 -1133.559706* 0.0155 FIRE: 8 14:13:24 -1133.559722* 0.0150 FIRE: 9 14:13:24 -1133.559753* 0.0140 FIRE: 10 14:13:24 -1133.559793* 0.0126 FIRE: 11 14:13:24 -1133.559840* 0.0107 FIRE: 12 14:13:24 -1133.559888* 0.0086 FIRE: 13 14:13:24 -1133.559932* 0.0061 FIRE: 14 14:13:24 -1133.559969* 0.0035 FIRE: 15 14:13:24 -1133.559997* 0.0022 FIRE: 16 14:13:24 -1133.560014* 0.0021 FIRE: 17 14:13:24 -1133.560018* 0.0046 FIRE: 18 14:13:24 -1133.560019* 0.0045 FIRE: 19 14:13:24 -1133.560020* 0.0044 FIRE: 20 14:13:24 -1133.560022* 0.0042 FIRE: 21 14:13:24 -1133.560025* 0.0039 FIRE: 22 14:13:24 -1133.560027* 0.0036 FIRE: 23 14:13:24 -1133.560030* 0.0032 FIRE: 24 14:13:24 -1133.560033* 0.0028 FIRE: 25 14:13:24 -1133.560037* 0.0023 FIRE: 26 14:13:24 -1133.560040* 0.0018 FIRE: 27 14:13:24 -1133.560042* 0.0011 FIRE: 28 14:13:24 -1133.560045* 0.0009 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189312 Iterations: 376 Function evaluations: 685 Current VFE: 1.189312153198216 Energy of Supercell: -1139.200000006319 Unrelaxed Cell Volume: 2794.6215683853693 Current Relaxed Cell Volume: 2792.8627793754654 Current Relaxation Volume: 1.7587890099039214 Current Cell: [[1.40826110e+01 0.00000000e+00 0.00000000e+00] [3.11698755e-05 1.40826120e+01 0.00000000e+00] [2.27260124e-05 1.29487123e-05 1.40826116e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:28 -1133.560688* 0.0021 FIRE: 1 14:13:28 -1133.560689* 0.0019 FIRE: 2 14:13:28 -1133.560691* 0.0015 FIRE: 3 14:13:28 -1133.560693* 0.0010 FIRE: 4 14:13:28 -1133.560695* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189305 Iterations: 256 Function evaluations: 493 Current VFE: 1.1893045309918762 Energy of Supercell: -1139.200000006319 Unrelaxed Cell Volume: 2794.6215683853693 Current Relaxed Cell Volume: 2792.8581981278726 Current Relaxation Volume: 1.7633702574967174 Current Cell: [[1.40826032e+01 0.00000000e+00 0.00000000e+00] [4.43662742e-06 1.40826042e+01 0.00000000e+00] [2.67550044e-06 2.12131519e-05 1.40826041e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:31 -1133.560695* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189305 Iterations: 197 Function evaluations: 407 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:33 -1133.560695* 0.0007 FIRE: 1 14:13:33 -1133.560696* 0.0007 FIRE: 2 14:13:33 -1133.560697* 0.0006 FIRE: 3 14:13:33 -1133.560697* 0.0005 FIRE: 4 14:13:33 -1133.560698* 0.0004 FIRE: 5 14:13:33 -1133.560700* 0.0003 FIRE: 6 14:13:33 -1133.560700* 0.0003 FIRE: 7 14:13:33 -1133.560701* 0.0002 FIRE: 8 14:13:33 -1133.560701* 0.0000 FIRE: 9 14:13:33 -1133.560701* 0.0001 FIRE: 10 14:13:33 -1133.560701* 0.0001 FIRE: 11 14:13:33 -1133.560701* 0.0001 FIRE: 12 14:13:33 -1133.560701* 0.0001 FIRE: 13 14:13:33 -1133.560701* 0.0001 FIRE: 14 14:13:33 -1133.560701* 0.0001 FIRE: 15 14:13:33 -1133.560701* 0.0001 FIRE: 16 14:13:33 -1133.560701* 0.0001 FIRE: 17 14:13:33 -1133.560701* 0.0001 FIRE: 18 14:13:33 -1133.560701* 0.0001 FIRE: 19 14:13:33 -1133.560701* 0.0001 FIRE: 20 14:13:33 -1133.560701* 0.0000 Optimization terminated successfully. Current function value: 1.189299 Iterations: 249 Function evaluations: 538 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1892987143048686 Vacancy Formation Energy (unrelaxed): 1.1933585679787484 Unrelaxed Cell Volume: 2794.6215683853693 Relaxed Cell Volume: 2792.8581981278726 Relaxation Volume: 1.7633702574967174 Relaxed Cell Vector: [14.082597713986912, 7.556875732779623e-06, 14.082598054302768, 2.9283337263141587e-06, 1.1171614522520162e-06, 14.082597649009264] Unrelaxed Cell Vector: [14.085567057132721, 0.0, 14.085567057132721, 0.0, 0.0, 14.085567057132721] Relaxed Cell: [[1.40825977e+01 0.00000000e+00 0.00000000e+00] [7.55687573e-06 1.40825981e+01 0.00000000e+00] [2.92833373e-06 1.11716145e-06 1.40825976e+01]] Unrelaxed Cell: [[14.08556706 0. 0. ] [ 0. 14.08556706 0. ] [ 0. 0. 14.08556706]] Supercell Size: 5 Unrelaxed Cell: [[17.60695882 0. 0. ] [ 0. 17.60695882 0. ] [ 0. 0. 17.60695882]] Unrelaxed Cell Vector: [17.6069588214159, 0.0, 17.6069588214159, 0.0, 0.0, 17.6069588214159] Unrelaxed Cell Energy: -2225.0000000123437 Energy of Unrelaxed Cell With Vacancy: -2225.0000000123437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:36 -2219.356641* 0.0478 FIRE: 1 14:13:36 -2219.357055* 0.0430 FIRE: 2 14:13:36 -2219.357740* 0.0341 FIRE: 3 14:13:36 -2219.358479* 0.0221 FIRE: 4 14:13:36 -2219.359078* 0.0157 FIRE: 5 14:13:36 -2219.359453* 0.0124 FIRE: 6 14:13:36 -2219.359644* 0.0115 FIRE: 7 14:13:36 -2219.359727* 0.0155 FIRE: 8 14:13:36 -2219.359744* 0.0150 FIRE: 9 14:13:36 -2219.359777* 0.0140 FIRE: 10 14:13:36 -2219.359822* 0.0125 FIRE: 11 14:13:36 -2219.359874* 0.0107 FIRE: 12 14:13:36 -2219.359928* 0.0084 FIRE: 13 14:13:36 -2219.359980* 0.0060 FIRE: 14 14:13:36 -2219.360024* 0.0034 FIRE: 15 14:13:36 -2219.360061* 0.0023 FIRE: 16 14:13:36 -2219.360087* 0.0024 FIRE: 17 14:13:36 -2219.360103* 0.0049 FIRE: 18 14:13:36 -2219.360112* 0.0067 FIRE: 19 14:13:36 -2219.360119* 0.0076 FIRE: 20 14:13:36 -2219.360131* 0.0073 FIRE: 21 14:13:36 -2219.360146* 0.0058 FIRE: 22 14:13:36 -2219.360162* 0.0044 FIRE: 23 14:13:36 -2219.360173* 0.0046 FIRE: 24 14:13:36 -2219.360175* 0.0045 FIRE: 25 14:13:36 -2219.360178* 0.0041 FIRE: 26 14:13:36 -2219.360183* 0.0036 FIRE: 27 14:13:36 -2219.360188* 0.0030 FIRE: 28 14:13:36 -2219.360193* 0.0023 FIRE: 29 14:13:36 -2219.360197* 0.0015 FIRE: 30 14:13:36 -2219.360200* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189469 Iterations: 338 Function evaluations: 615 Current VFE: 1.1894694448865266 Energy of Supercell: -2225.0000000123437 Unrelaxed Cell Volume: 5458.245250752673 Current Relaxed Cell Volume: 5456.4861937295955 Current Relaxation Volume: 1.7590570230777303 Current Cell: [[ 1.76050669e+01 0.00000000e+00 0.00000000e+00] [-5.58682727e-08 1.76050674e+01 0.00000000e+00] [ 1.15709917e-06 4.00667591e-07 1.76050673e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:41 -2219.360531* 0.0014 FIRE: 1 14:13:41 -2219.360531* 0.0013 FIRE: 2 14:13:41 -2219.360532* 0.0011 FIRE: 3 14:13:41 -2219.360534* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189466 Iterations: 144 Function evaluations: 322 Current VFE: 1.1894662827139655 Energy of Supercell: -2225.0000000123437 Unrelaxed Cell Volume: 5458.245250752673 Current Relaxed Cell Volume: 5456.48408586528 Current Relaxation Volume: 1.7611648873935337 Current Cell: [[ 1.76050650e+01 0.00000000e+00 0.00000000e+00] [-5.67857245e-08 1.76050648e+01 0.00000000e+00] [ 1.14183235e-06 4.09443830e-07 1.76050649e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:44 -2219.360534* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189466 Iterations: 94 Function evaluations: 246 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:47 -2219.360534* 0.0008 FIRE: 1 14:13:47 -2219.360534* 0.0008 FIRE: 2 14:13:47 -2219.360534* 0.0006 FIRE: 3 14:13:47 -2219.360535* 0.0005 FIRE: 4 14:13:47 -2219.360535* 0.0002 FIRE: 5 14:13:47 -2219.360536* 0.0001 FIRE: 6 14:13:47 -2219.360536* 0.0002 FIRE: 7 14:13:47 -2219.360536* 0.0002 FIRE: 8 14:13:47 -2219.360536* 0.0002 FIRE: 9 14:13:47 -2219.360536* 0.0002 FIRE: 10 14:13:47 -2219.360536* 0.0001 FIRE: 11 14:13:47 -2219.360536* 0.0001 FIRE: 12 14:13:47 -2219.360536* 0.0001 FIRE: 13 14:13:47 -2219.360536* 0.0001 FIRE: 14 14:13:47 -2219.360536* 0.0001 FIRE: 15 14:13:47 -2219.360536* 0.0000 FIRE: 16 14:13:47 -2219.360536* 0.0000 FIRE: 17 14:13:47 -2219.360536* 0.0000 FIRE: 18 14:13:47 -2219.360536* 0.0000 FIRE: 19 14:13:47 -2219.360536* 0.0001 FIRE: 20 14:13:47 -2219.360536* 0.0001 Optimization terminated successfully. Current function value: 1.189464 Iterations: 176 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1894642002657747 Vacancy Formation Energy (unrelaxed): 1.1933585679807948 Unrelaxed Cell Volume: 5458.245250752673 Relaxed Cell Volume: 5456.48408586528 Relaxation Volume: 1.7611648873935337 Relaxed Cell Vector: [17.605062492107983, -5.837968175310875e-08, 17.605062806409514, 1.1151433661200696e-06, 4.183808612637026e-07, 17.60506264599258] Unrelaxed Cell Vector: [17.6069588214159, 0.0, 17.6069588214159, 0.0, 0.0, 17.6069588214159] Relaxed Cell: [[ 1.76050625e+01 0.00000000e+00 0.00000000e+00] [-5.83796818e-08 1.76050628e+01 0.00000000e+00] [ 1.11514337e-06 4.18380861e-07 1.76050626e+01]] Unrelaxed Cell: [[17.60695882 0. 0. ] [ 0. 17.60695882 0. ] [ 0. 0. 17.60695882]] Supercell Size: 6 Unrelaxed Cell: [[21.12835059 0. 0. ] [ 0. 21.12835059 0. ] [ 0. 0. 21.12835059]] Unrelaxed Cell Vector: [21.12835058569908, 0.0, 21.12835058569908, 0.0, 0.0, 21.12835058569908] Unrelaxed Cell Energy: -3844.80000002142 Energy of Unrelaxed Cell With Vacancy: -3844.80000002142 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:50 -3839.156641* 0.0478 FIRE: 1 14:13:50 -3839.157055* 0.0430 FIRE: 2 14:13:50 -3839.157740* 0.0341 FIRE: 3 14:13:50 -3839.158479* 0.0221 FIRE: 4 14:13:50 -3839.159078* 0.0157 FIRE: 5 14:13:50 -3839.159453* 0.0124 FIRE: 6 14:13:50 -3839.159644* 0.0115 FIRE: 7 14:13:50 -3839.159727* 0.0155 FIRE: 8 14:13:51 -3839.159745* 0.0150 FIRE: 9 14:13:51 -3839.159778* 0.0140 FIRE: 10 14:13:51 -3839.159823* 0.0125 FIRE: 11 14:13:51 -3839.159875* 0.0107 FIRE: 12 14:13:51 -3839.159930* 0.0084 FIRE: 13 14:13:51 -3839.159982* 0.0060 FIRE: 14 14:13:51 -3839.160027* 0.0034 FIRE: 15 14:13:51 -3839.160066* 0.0024 FIRE: 16 14:13:51 -3839.160096* 0.0024 FIRE: 17 14:13:51 -3839.160115* 0.0049 FIRE: 18 14:13:51 -3839.160130* 0.0068 FIRE: 19 14:13:51 -3839.160144* 0.0076 FIRE: 20 14:13:51 -3839.160163* 0.0074 FIRE: 21 14:13:51 -3839.160187* 0.0059 FIRE: 22 14:13:51 -3839.160211* 0.0044 FIRE: 23 14:13:51 -3839.160231* 0.0046 FIRE: 24 14:13:51 -3839.160241* 0.0035 FIRE: 25 14:13:51 -3839.160244* 0.0034 FIRE: 26 14:13:51 -3839.160248* 0.0030 FIRE: 27 14:13:51 -3839.160253* 0.0025 FIRE: 28 14:13:51 -3839.160258* 0.0019 FIRE: 29 14:13:51 -3839.160262* 0.0011 FIRE: 30 14:13:51 -3839.160265* 0.0007 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189543 Iterations: 311 Function evaluations: 585 Current VFE: 1.18954320987541 Energy of Supercell: -3844.80000002142 Unrelaxed Cell Volume: 9431.84779330061 Current Relaxed Cell Volume: 9430.08858744388 Current Relaxation Volume: 1.75920585672975 Current Cell: [[ 2.11270381e+01 0.00000000e+00 0.00000000e+00] [-3.05252679e-06 2.11270372e+01 0.00000000e+00] [ 1.89150269e-05 3.37468753e-06 2.11270354e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:59 -3839.160457* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.189543 Iterations: 166 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:04 -3839.160457* 0.0009 FIRE: 1 14:14:04 -3839.160457* 0.0008 FIRE: 2 14:14:04 -3839.160458* 0.0007 FIRE: 3 14:14:04 -3839.160460* 0.0005 FIRE: 4 14:14:04 -3839.160461* 0.0003 FIRE: 5 14:14:04 -3839.160462* 0.0002 FIRE: 6 14:14:04 -3839.160462* 0.0002 FIRE: 7 14:14:04 -3839.160463* 0.0004 FIRE: 8 14:14:04 -3839.160463* 0.0004 FIRE: 9 14:14:04 -3839.160463* 0.0003 FIRE: 10 14:14:04 -3839.160463* 0.0003 FIRE: 11 14:14:04 -3839.160463* 0.0003 FIRE: 12 14:14:04 -3839.160463* 0.0003 FIRE: 13 14:14:04 -3839.160463* 0.0002 FIRE: 14 14:14:04 -3839.160463* 0.0002 FIRE: 15 14:14:04 -3839.160463* 0.0002 FIRE: 16 14:14:04 -3839.160463* 0.0001 FIRE: 17 14:14:04 -3839.160463* 0.0000 FIRE: 18 14:14:04 -3839.160463* 0.0001 FIRE: 19 14:14:04 -3839.160463* 0.0001 FIRE: 20 14:14:04 -3839.160463* 0.0001 Optimization terminated successfully. Current function value: 1.189537 Iterations: 209 Function evaluations: 484 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1895370473248477 Vacancy Formation Energy (unrelaxed): 1.1933585679812495 Unrelaxed Cell Volume: 9431.84779330061 Relaxed Cell Volume: 9430.08858744388 Relaxation Volume: 1.75920585672975 Relaxed Cell Vector: [21.1270359405922, -4.194595270834168e-06, 21.127034950894096, -2.2089891978518352e-07, 4.229044777247226e-06, 21.127034941193415] Unrelaxed Cell Vector: [21.12835058569908, 0.0, 21.12835058569908, 0.0, 0.0, 21.12835058569908] Relaxed Cell: [[ 2.11270359e+01 0.00000000e+00 0.00000000e+00] [-4.19459527e-06 2.11270350e+01 0.00000000e+00] [-2.20898920e-07 4.22904478e-06 2.11270349e+01]] Unrelaxed Cell: [[21.12835059 0. 0. ] [ 0. 21.12835059 0. ] [ 0. 0. 21.12835059]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1933585679787484, 1.1933585679807948, 1.1933585679812495] Formation Energy By Size: [1.1892987143048686, 1.1894642002657747, 1.1895370473248477] Relaxation Volume By Size: [1.7633702574967174, 1.7611648873935337, 1.75920585672975] [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: [1.19335857 1.19335857] Fitting Results: (array([ 1.19335857e+00, -2.68388008e-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: [1.18929871 1.1894642 ] Fitting Results: (array([ 1.18963782, -0.02170308]), 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: [1.76337026 1.76116489] Fitting Results: (array([1.75885106, 0.28922887]), 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: [1.19335857 1.19335857] Fitting Results: (array([ 1.19335857e+00, -1.34910626e-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: [1.1894642 1.18953705] Fitting Results: (array([ 1.18963711, -0.02161396]), 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: [1.76116489 1.75920586] Fitting Results: (array([1.75651488, 0.58125086]), 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: [1.19335857 1.19335857 1.19335857] Fitting Results: (array([ 1.19335857e+00, -2.34399192e-10]), array([6.17251181e-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: [1.18929871 1.1894642 1.18953705] Fitting Results: (array([ 1.18963751, -0.02168042]), array([2.75465063e-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: [1.76337026 1.76116489 1.75920586] Fitting Results: (array([1.75782358, 0.36348946]), array([2.95803459e-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: [1.19335857 1.19335857 1.19335857] Fitting Results: (array([ 1.19335857e+00, 4.43624148e-10, -2.35385884e-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: [1.18929871 1.1894642 1.18953705] Fitting Results: (array([ 1.18963654, -0.02122747, -0.00157247]), 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: [1.76337026 1.76116489 1.75920586] Fitting Results: (array([ 1.75462737, 1.84776763, -5.1528924 ]), 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: [1.19335857 1.19335857 1.19335857] Fitting Results: (array([ 1.19335857e+00, 1.23465211e-10, -4.55002370e-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: [1.18929871 1.1894642 1.18953705] Fitting Results: (array([ 1.1896367 , -0.02144135, -0.0030396 ]), 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: [1.76337026 1.76116489 1.75920586] Fitting Results: (array([ 1.75517707, 1.14689951, -9.9605729 ]), 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: [1.19335857 1.19335857 1.19335857] Fitting Results: (array([ 1.19335857e+00, 1.82985471e-11, -1.21320736e-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: [1.18929871 1.1894642 1.18953705] Fitting Results: (array([ 1.18963681, -0.0215116 , -0.00810471]), 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: [1.76337026 1.76116489 1.75920586] Fitting Results: (array([ 1.75553123, 0.91667654, -26.55863154]), 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: [[1.1933585679829413, 1.1933585679818741], [1.1933585679824719], [1.1933585679810128], [1.193358567981264], [1.1933585679814245]] Formation Energy Fits By Size: [[1.1896378248804953, 1.1896371119664317], [1.189637511333037], [1.1896365359696384], [1.1896367037177975], [1.189636811792088]] Relaxation Volume Fits By Size: [[1.7588510564656024, 1.7565148805432342], [1.7578235805619793], [1.75462737416887], [1.7551770746598043], [1.7555312275232884]] [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" 1.1933585679818741 "source-unit" "eV" "source-std-uncert-value" 6.16255056229426e-06 } "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" 3.5213917642831802 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917642831802 "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" 4.4500000000249065 "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" 3.5213917642831802 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917642831802 "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" 1.1896371119664317 "source-unit" "eV" "source-std-uncert-value" 6.189410451634972e-06 } "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" 3.5213917642831802 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917642831802 "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" 4.4500000000249065 "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" 3.5213917642831802 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917642831802 "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" 1.7565148805432342 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00287871630555676 } "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" 3.5213917642831802 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917642831802 "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" ] } } ]