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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 [4.05616620182991] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.22466481 0. 0. ] [ 0. 16.22466481 0. ] [ 0. 0. 16.22466481]] Unrelaxed Cell Vector: [16.22466480731964, 0.0, 16.22466480731964, 0.0, 0.0, 16.22466480731964] Unrelaxed Cell Energy: -972.83454727213 Energy of Unrelaxed Cell With Vacancy: -972.83454727213 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:47 -968.280171* 0.0672 FIRE: 1 13:30:47 -968.281535* 0.0654 FIRE: 2 13:30:47 -968.284038* 0.0617 FIRE: 3 13:30:47 -968.287274* 0.0562 FIRE: 4 13:30:47 -968.290745* 0.0488 FIRE: 5 13:30:47 -968.293962* 0.0396 FIRE: 6 13:30:47 -968.296543* 0.0288 FIRE: 7 13:30:47 -968.298290* 0.0166 FIRE: 8 13:30:47 -968.299256* 0.0236 FIRE: 9 13:30:47 -968.299383* 0.0265 FIRE: 10 13:30:47 -968.299430* 0.0259 FIRE: 11 13:30:47 -968.299521* 0.0247 FIRE: 12 13:30:47 -968.299648* 0.0230 FIRE: 13 13:30:47 -968.299799* 0.0208 FIRE: 14 13:30:47 -968.299963* 0.0182 FIRE: 15 13:30:47 -968.300126* 0.0151 FIRE: 16 13:30:47 -968.300275* 0.0118 FIRE: 17 13:30:47 -968.300411* 0.0079 FIRE: 18 13:30:47 -968.300514* 0.0036 FIRE: 19 13:30:47 -968.300564* 0.0027 FIRE: 20 13:30:47 -968.300554* 0.0052 FIRE: 21 13:30:47 -968.300556* 0.0051 FIRE: 22 13:30:47 -968.300559* 0.0049 FIRE: 23 13:30:47 -968.300563* 0.0047 FIRE: 24 13:30:47 -968.300568* 0.0044 FIRE: 25 13:30:47 -968.300574* 0.0040 FIRE: 26 13:30:47 -968.300580* 0.0036 FIRE: 27 13:30:47 -968.300587* 0.0031 FIRE: 28 13:30:47 -968.300593* 0.0025 FIRE: 29 13:30:47 -968.300600* 0.0018 FIRE: 30 13:30:47 -968.300605* 0.0011 FIRE: 31 13:30:47 -968.300609* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731447 Iterations: 263 Function evaluations: 512 Current VFE: 0.731446751689873 Energy of Supercell: -972.83454727213 Unrelaxed Cell Volume: 4270.976677046002 Current Relaxed Cell Volume: 4266.658024306107 Current Relaxation Volume: 4.318652739894787 Current Cell: [[1.62191938e+01 0.00000000e+00 0.00000000e+00] [4.32622654e-05 1.62191946e+01 0.00000000e+00] [1.66767076e-05 9.56624891e-05 1.62191947e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:53 -968.302966* 0.0035 FIRE: 1 13:30:53 -968.302967* 0.0034 FIRE: 2 13:30:53 -968.302970* 0.0030 FIRE: 3 13:30:53 -968.302974* 0.0025 FIRE: 4 13:30:53 -968.302978* 0.0020 FIRE: 5 13:30:53 -968.302982* 0.0013 FIRE: 6 13:30:53 -968.302985* 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731427 Iterations: 342 Function evaluations: 609 Current VFE: 0.73142736692364 Energy of Supercell: -972.83454727213 Unrelaxed Cell Volume: 4270.976677046002 Current Relaxed Cell Volume: 4266.640286406256 Current Relaxation Volume: 4.3363906397462415 Current Cell: [[1.62191719e+01 0.00000000e+00 0.00000000e+00] [1.47883074e-05 1.62191721e+01 0.00000000e+00] [3.87565740e-05 4.64451104e-06 1.62191718e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:06 -968.302985* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731427 Iterations: 213 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:18 -968.302985* 0.0006 FIRE: 1 13:31:18 -968.302985* 0.0006 FIRE: 2 13:31:18 -968.302986* 0.0006 FIRE: 3 13:31:18 -968.302986* 0.0005 FIRE: 4 13:31:18 -968.302987* 0.0005 FIRE: 5 13:31:18 -968.302988* 0.0004 FIRE: 6 13:31:18 -968.302988* 0.0004 FIRE: 7 13:31:18 -968.302989* 0.0003 FIRE: 8 13:31:18 -968.302990* 0.0002 FIRE: 9 13:31:18 -968.302990* 0.0001 FIRE: 10 13:31:18 -968.302990* 0.0001 FIRE: 11 13:31:18 -968.302990* 0.0001 FIRE: 12 13:31:18 -968.302990* 0.0001 FIRE: 13 13:31:18 -968.302990* 0.0001 FIRE: 14 13:31:18 -968.302990* 0.0001 FIRE: 15 13:31:18 -968.302990* 0.0001 FIRE: 16 13:31:18 -968.302990* 0.0001 FIRE: 17 13:31:18 -968.302990* 0.0001 FIRE: 18 13:31:18 -968.302990* 0.0001 FIRE: 19 13:31:18 -968.302990* 0.0000 FIRE: 20 13:31:18 -968.302990* 0.0000 Optimization terminated successfully. Current function value: 0.731422 Iterations: 359 Function evaluations: 685 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7314220678335914 Vacancy Formation Energy (unrelaxed): 0.7542417017302796 Unrelaxed Cell Volume: 4270.976677046002 Relaxed Cell Volume: 4266.640286406256 Relaxation Volume: 4.3363906397462415 Relaxed Cell Vector: [16.219162972271697, 1.7944415913883675e-06, 16.219163436028147, 4.098429021204544e-07, 9.628649988949457e-06, 16.21916349733192] Unrelaxed Cell Vector: [16.22466480731964, 0.0, 16.22466480731964, 0.0, 0.0, 16.22466480731964] Relaxed Cell: [[1.62191630e+01 0.00000000e+00 0.00000000e+00] [1.79444159e-06 1.62191634e+01 0.00000000e+00] [4.09842902e-07 9.62864999e-06 1.62191635e+01]] Unrelaxed Cell: [[16.22466481 0. 0. ] [ 0. 16.22466481 0. ] [ 0. 0. 16.22466481]] Supercell Size: 5 Unrelaxed Cell: [[20.28083101 0. 0. ] [ 0. 20.28083101 0. ] [ 0. 0. 20.28083101]] Unrelaxed Cell Vector: [20.28083100914955, 0.0, 20.28083100914955, 0.0, 0.0, 20.28083100914955] Unrelaxed Cell Energy: -1900.0674751408758 Energy of Unrelaxed Cell With Vacancy: -1900.0674751408758 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:42 -1895.513098* 0.0672 FIRE: 1 13:31:42 -1895.514463* 0.0654 FIRE: 2 13:31:42 -1895.516966* 0.0617 FIRE: 3 13:31:42 -1895.520203* 0.0562 FIRE: 4 13:31:42 -1895.523676* 0.0488 FIRE: 5 13:31:42 -1895.526899* 0.0397 FIRE: 6 13:31:42 -1895.529500* 0.0288 FIRE: 7 13:31:42 -1895.531290* 0.0167 FIRE: 8 13:31:42 -1895.532354* 0.0234 FIRE: 9 13:31:42 -1895.532669* 0.0264 FIRE: 10 13:31:42 -1895.532724* 0.0258 FIRE: 11 13:31:42 -1895.532829* 0.0246 FIRE: 12 13:31:42 -1895.532977* 0.0228 FIRE: 13 13:31:42 -1895.533156* 0.0206 FIRE: 14 13:31:42 -1895.533351* 0.0179 FIRE: 15 13:31:42 -1895.533550* 0.0148 FIRE: 16 13:31:42 -1895.533738* 0.0114 FIRE: 17 13:31:42 -1895.533918* 0.0075 FIRE: 18 13:31:42 -1895.534072* 0.0032 FIRE: 19 13:31:42 -1895.534179* 0.0027 FIRE: 20 13:31:42 -1895.534233* 0.0054 FIRE: 21 13:31:42 -1895.534243* 0.0086 FIRE: 22 13:31:42 -1895.534247* 0.0084 FIRE: 23 13:31:42 -1895.534255* 0.0081 FIRE: 24 13:31:42 -1895.534267* 0.0077 FIRE: 25 13:31:42 -1895.534282* 0.0072 FIRE: 26 13:31:42 -1895.534299* 0.0065 FIRE: 27 13:31:42 -1895.534318* 0.0058 FIRE: 28 13:31:43 -1895.534336* 0.0049 FIRE: 29 13:31:43 -1895.534356* 0.0039 FIRE: 30 13:31:43 -1895.534376* 0.0027 FIRE: 31 13:31:43 -1895.534394* 0.0022 FIRE: 32 13:31:43 -1895.534408* 0.0018 FIRE: 33 13:31:43 -1895.534417* 0.0019 FIRE: 34 13:31:43 -1895.534423* 0.0029 FIRE: 35 13:31:43 -1895.534426* 0.0037 FIRE: 36 13:31:43 -1895.534430* 0.0041 FIRE: 37 13:31:43 -1895.534435* 0.0039 FIRE: 38 13:31:43 -1895.534442* 0.0031 FIRE: 39 13:31:43 -1895.534447* 0.0021 FIRE: 40 13:31:43 -1895.534446* 0.0018 FIRE: 41 13:31:43 -1895.534447* 0.0018 FIRE: 42 13:31:43 -1895.534448* 0.0017 FIRE: 43 13:31:43 -1895.534450* 0.0015 FIRE: 44 13:31:43 -1895.534451* 0.0013 FIRE: 45 13:31:43 -1895.534453* 0.0011 FIRE: 46 13:31:43 -1895.534455* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731665 Iterations: 339 Function evaluations: 625 Current VFE: 0.731665416368287 Energy of Supercell: -1900.0674751408758 Unrelaxed Cell Volume: 8341.75132235548 Current Relaxed Cell Volume: 8337.414151607 Current Relaxation Volume: 4.3371707484802755 Current Cell: [[2.02773158e+01 0.00000000e+00 0.00000000e+00] [5.50067392e-06 2.02773151e+01 0.00000000e+00] [1.65280293e-05 1.87841403e-05 2.02773156e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:12 -1895.535675* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731665 Iterations: 266 Function evaluations: 508 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:29 -1895.535675* 0.0005 FIRE: 1 13:32:29 -1895.535675* 0.0005 FIRE: 2 13:32:29 -1895.535675* 0.0004 FIRE: 3 13:32:29 -1895.535676* 0.0004 FIRE: 4 13:32:29 -1895.535677* 0.0003 FIRE: 5 13:32:29 -1895.535677* 0.0003 FIRE: 6 13:32:29 -1895.535678* 0.0002 FIRE: 7 13:32:29 -1895.535678* 0.0002 FIRE: 8 13:32:29 -1895.535679* 0.0003 FIRE: 9 13:32:29 -1895.535679* 0.0003 FIRE: 10 13:32:29 -1895.535679* 0.0003 FIRE: 11 13:32:29 -1895.535679* 0.0002 FIRE: 12 13:32:29 -1895.535679* 0.0002 FIRE: 13 13:32:29 -1895.535679* 0.0002 FIRE: 14 13:32:29 -1895.535679* 0.0002 FIRE: 15 13:32:29 -1895.535679* 0.0002 FIRE: 16 13:32:29 -1895.535679* 0.0001 FIRE: 17 13:32:29 -1895.535679* 0.0001 FIRE: 18 13:32:29 -1895.535679* 0.0001 FIRE: 19 13:32:29 -1895.535679* 0.0001 FIRE: 20 13:32:29 -1895.535679* 0.0000 Optimization terminated successfully. Current function value: 0.731661 Iterations: 273 Function evaluations: 580 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7316609509314276 Vacancy Formation Energy (unrelaxed): 0.7542417017291427 Unrelaxed Cell Volume: 8341.75132235548 Relaxed Cell Volume: 8337.414151607 Relaxation Volume: 4.3371707484802755 Relaxed Cell Vector: [20.27731413059729, 7.162360525195428e-06, 20.277314675720433, 2.0977860801250398e-07, 9.195220650131654e-07, 20.277313837327874] Unrelaxed Cell Vector: [20.28083100914955, 0.0, 20.28083100914955, 0.0, 0.0, 20.28083100914955] Relaxed Cell: [[2.02773141e+01 0.00000000e+00 0.00000000e+00] [7.16236053e-06 2.02773147e+01 0.00000000e+00] [2.09778608e-07 9.19522065e-07 2.02773138e+01]] Unrelaxed Cell: [[20.28083101 0. 0. ] [ 0. 20.28083101 0. ] [ 0. 0. 20.28083101]] Supercell Size: 6 Unrelaxed Cell: [[24.33699721 0. 0. ] [ 0. 24.33699721 0. ] [ 0. 0. 24.33699721]] Unrelaxed Cell Vector: [24.33699721097946, 0.0, 24.33699721097946, 0.0, 0.0, 24.33699721097946] Unrelaxed Cell Energy: -3283.316597043503 Energy of Unrelaxed Cell With Vacancy: -3283.316597043503 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:47 -3278.762220* 0.0672 FIRE: 1 13:32:47 -3278.763585* 0.0654 FIRE: 2 13:32:47 -3278.766088* 0.0617 FIRE: 3 13:32:47 -3278.769325* 0.0562 FIRE: 4 13:32:47 -3278.772798* 0.0488 FIRE: 5 13:32:47 -3278.776022* 0.0397 FIRE: 6 13:32:48 -3278.778623* 0.0288 FIRE: 7 13:32:48 -3278.780415* 0.0167 FIRE: 8 13:32:48 -3278.781487* 0.0234 FIRE: 9 13:32:48 -3278.781823* 0.0264 FIRE: 10 13:32:48 -3278.781880* 0.0258 FIRE: 11 13:32:48 -3278.781989* 0.0246 FIRE: 12 13:32:48 -3278.782143* 0.0228 FIRE: 13 13:32:48 -3278.782329* 0.0206 FIRE: 14 13:32:48 -3278.782535* 0.0179 FIRE: 15 13:32:48 -3278.782745* 0.0148 FIRE: 16 13:32:48 -3278.782946* 0.0114 FIRE: 17 13:32:48 -3278.783144* 0.0075 FIRE: 18 13:32:48 -3278.783320* 0.0033 FIRE: 19 13:32:48 -3278.783457* 0.0028 FIRE: 20 13:32:48 -3278.783546* 0.0055 FIRE: 21 13:32:48 -3278.783596* 0.0087 FIRE: 22 13:32:48 -3278.783629* 0.0105 FIRE: 23 13:32:48 -3278.783668* 0.0106 FIRE: 24 13:32:48 -3278.783723* 0.0089 FIRE: 25 13:32:48 -3278.783789* 0.0081 FIRE: 26 13:32:48 -3278.783842* 0.0061 FIRE: 27 13:32:48 -3278.783854* 0.0031 FIRE: 28 13:32:48 -3278.783861* 0.0029 FIRE: 29 13:32:48 -3278.783875* 0.0025 FIRE: 30 13:32:48 -3278.783892* 0.0019 FIRE: 31 13:32:48 -3278.783911* 0.0014 FIRE: 32 13:32:48 -3278.783929* 0.0011 FIRE: 33 13:32:48 -3278.783943* 0.0011 FIRE: 34 13:32:48 -3278.783954* 0.0011 FIRE: 35 13:32:48 -3278.783961* 0.0015 FIRE: 36 13:32:48 -3278.783967* 0.0018 FIRE: 37 13:32:48 -3278.783971* 0.0017 FIRE: 38 13:32:48 -3278.783976* 0.0015 FIRE: 39 13:32:49 -3278.783980* 0.0013 FIRE: 40 13:32:49 -3278.783981* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731774 Iterations: 357 Function evaluations: 660 Current VFE: 0.7317740659777883 Energy of Supercell: -3283.316597043503 Unrelaxed Cell Volume: 14414.546285030254 Current Relaxed Cell Volume: 14410.208086963266 Current Relaxation Volume: 4.338198066987388 Current Cell: [[2.43345563e+01 0.00000000e+00 0.00000000e+00] [3.09349952e-05 2.43345544e+01 0.00000000e+00] [1.63442275e-05 3.40509659e-05 2.43345558e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:11 -3278.784688* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.731774 Iterations: 266 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:36 -3278.784688* 0.0010 FIRE: 1 13:33:36 -3278.784689* 0.0009 FIRE: 2 13:33:36 -3278.784690* 0.0008 FIRE: 3 13:33:36 -3278.784692* 0.0006 FIRE: 4 13:33:36 -3278.784695* 0.0004 FIRE: 5 13:33:36 -3278.784696* 0.0003 FIRE: 6 13:33:36 -3278.784698* 0.0002 FIRE: 7 13:33:36 -3278.784698* 0.0002 FIRE: 8 13:33:36 -3278.784698* 0.0004 FIRE: 9 13:33:37 -3278.784698* 0.0003 FIRE: 10 13:33:37 -3278.784698* 0.0003 FIRE: 11 13:33:37 -3278.784698* 0.0003 FIRE: 12 13:33:37 -3278.784698* 0.0003 FIRE: 13 13:33:37 -3278.784698* 0.0002 FIRE: 14 13:33:37 -3278.784699* 0.0002 FIRE: 15 13:33:37 -3278.784699* 0.0002 FIRE: 16 13:33:37 -3278.784699* 0.0001 FIRE: 17 13:33:37 -3278.784699* 0.0001 FIRE: 18 13:33:37 -3278.784699* 0.0001 FIRE: 19 13:33:37 -3278.784699* 0.0001 FIRE: 20 13:33:37 -3278.784699* 0.0001 Optimization terminated successfully. Current function value: 0.731763 Iterations: 347 Function evaluations: 678 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7317633355751241 Vacancy Formation Energy (unrelaxed): 0.7542417017334628 Unrelaxed Cell Volume: 14414.546285030254 Relaxed Cell Volume: 14410.208086963266 Relaxation Volume: 4.338198066987388 Relaxed Cell Vector: [24.33455705474977, 6.086297356064338e-08, 24.334556406568357, 4.429127767763239e-07, -1.5626218646611856e-07, 24.334556754289352] Unrelaxed Cell Vector: [24.33699721097946, 0.0, 24.33699721097946, 0.0, 0.0, 24.33699721097946] Relaxed Cell: [[ 2.43345571e+01 0.00000000e+00 0.00000000e+00] [ 6.08629736e-08 2.43345564e+01 0.00000000e+00] [ 4.42912777e-07 -1.56262186e-07 2.43345568e+01]] Unrelaxed Cell: [[24.33699721 0. 0. ] [ 0. 24.33699721 0. ] [ 0. 0. 24.33699721]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7542417017302796, 0.7542417017291427, 0.7542417017334628] Formation Energy By Size: [0.7314220678335914, 0.7316609509314276, 0.7317633355751241] Relaxation Volume By Size: [4.3363906397462415, 4.3371707484802755, 4.338198066987388] [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: [0.7542417 0.7542417] Fitting Results: (array([7.54241702e-01, 1.49102153e-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: [0.73142207 0.73166095] Fitting Results: (array([ 0.73191158, -0.03132893]), 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: [4.33639064 4.33717075] Fitting Results: (array([ 4.33798922, -0.10230934]), 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: [0.7542417 0.7542417] Fitting Results: (array([ 7.54241702e-01, -1.28183729e-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: [0.73166095 0.73176334] Fitting Results: (array([ 0.73190397, -0.03037786]), 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: [4.33717075 4.33819807] Fitting Results: (array([ 4.33960922, -0.30480879]), 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: [0.7542417 0.7542417 0.7542417] Fitting Results: (array([ 7.54241702e-01, -2.14776334e-10]), array([7.10198368e-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: [0.73142207 0.73166095 0.73176334] Fitting Results: (array([ 0.73190824, -0.03108708]), array([3.13759357e-12]), 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: [4.33639064 4.33717075 4.33819807] Fitting Results: (array([ 4.33870172, -0.15380453]), array([1.42239367e-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: [0.7542417 0.7542417 0.7542417] Fitting Results: (array([ 7.54241702e-01, -7.48760763e-09, 2.52487153e-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: [0.73142207 0.73166095 0.73176334] Fitting Results: (array([ 0.73189783, -0.02625302, -0.01678216]), 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: [4.33639064 4.33717075 4.33819807] Fitting Results: (array([ 4.34091809, -1.18306095, 3.57321671]), 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: [0.7542417 0.7542417 0.7542417] Fitting Results: (array([ 7.54241702e-01, -4.05341603e-09, 4.88059229e-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: [0.73142207 0.73166095 0.73176334] Fitting Results: (array([ 0.73189962, -0.02853563, -0.03244001]), 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: [4.33639064 4.33717075 4.33819807] Fitting Results: (array([ 4.34053691, -0.69705164, 6.90705001]), 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: [0.7542417 0.7542417 0.7542417] Fitting Results: (array([ 7.54241702e-01, -2.92534392e-09, 1.30134937e-07]), 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: [0.73142207 0.73166095 0.73176334] Fitting Results: (array([ 0.73190077, -0.02928543, -0.08649727]), 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: [4.33639064 4.33717075 4.33819807] Fitting Results: (array([ 4.34029132, -0.53740605, 18.41679169]), 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: [[0.7542417017279494, 0.7542417017393972], [0.7542417017329844], [0.754241701748646], [0.7542417017459526], [0.7542417017442167]] Formation Energy Fits By Size: [[0.7319115823783372, 0.7319039738219598], [0.7319082360514344], [0.7318978265115094], [0.7318996167992768], [0.7319007702192745]] Relaxation Volume Fits By Size: [[4.337989223217621, 4.339609218782874], [4.338701715111461], [4.340918089372017], [4.340536905596856], [4.340291322178767]] [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" 0.7542417017393972 "source-unit" "eV" "source-std-uncert-value" 1.0730402664198103e-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" 4.05616620182991 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616620182991 "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" 3.8001349502817723 "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" 4.05616620182991 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05616620182991 "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" 0.7319039738219598 "source-unit" "eV" "source-std-uncert-value" 1.2366526072831358e-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" 4.05616620182991 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616620182991 "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" 3.8001349502817723 "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" 4.05616620182991 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05616620182991 "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" 4.339609218782874 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0025898596203682376 } "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" 4.05616620182991 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616620182991 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616620182991 "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" ] } } ]