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: Al fcc EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 [3.987558534741402] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.95023414 0. 0. ] [ 0. 15.95023414 0. ] [ 0. 0. 15.95023414]] Unrelaxed Cell Vector: [15.950234138965609, 0.0, 15.950234138965609, 0.0, 0.0, 15.950234138965609] Unrelaxed Cell Energy: -867.2355315247128 Energy of Unrelaxed Cell With Vacancy: -867.2355315247128 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -862.647821* 0.1505 FIRE: 1 16:36:44 -862.650612* 0.1437 FIRE: 2 16:36:44 -862.655711* 0.1306 FIRE: 3 16:36:44 -862.662256* 0.1118 FIRE: 4 16:36:44 -862.669180* 0.0882 FIRE: 5 16:36:44 -862.675439* 0.0612 FIRE: 6 16:36:44 -862.680233* 0.0325 FIRE: 7 16:36:44 -862.683204* 0.0288 FIRE: 8 16:36:44 -862.684587* 0.0258 FIRE: 9 16:36:44 -862.684612* 0.0421 FIRE: 10 16:36:44 -862.684752* 0.0411 FIRE: 11 16:36:44 -862.685020* 0.0392 FIRE: 12 16:36:44 -862.685395* 0.0364 FIRE: 13 16:36:44 -862.685848* 0.0327 FIRE: 14 16:36:44 -862.686342* 0.0283 FIRE: 15 16:36:44 -862.686839* 0.0233 FIRE: 16 16:36:44 -862.687304* 0.0177 FIRE: 17 16:36:44 -862.687742* 0.0112 FIRE: 18 16:36:44 -862.688098* 0.0079 FIRE: 19 16:36:44 -862.688319* 0.0069 FIRE: 20 16:36:44 -862.688386* 0.0112 FIRE: 21 16:36:44 -862.688392* 0.0111 FIRE: 22 16:36:44 -862.688404* 0.0108 FIRE: 23 16:36:44 -862.688421* 0.0105 FIRE: 24 16:36:44 -862.688442* 0.0100 FIRE: 25 16:36:44 -862.688468* 0.0094 FIRE: 26 16:36:44 -862.688495* 0.0087 FIRE: 27 16:36:44 -862.688525* 0.0079 FIRE: 28 16:36:44 -862.688558* 0.0070 FIRE: 29 16:36:44 -862.688594* 0.0059 FIRE: 30 16:36:44 -862.688630* 0.0045 FIRE: 31 16:36:44 -862.688666* 0.0031 FIRE: 32 16:36:44 -862.688699* 0.0025 FIRE: 33 16:36:44 -862.688727* 0.0030 FIRE: 34 16:36:44 -862.688753* 0.0033 FIRE: 35 16:36:44 -862.688777* 0.0033 FIRE: 36 16:36:44 -862.688801* 0.0031 FIRE: 37 16:36:44 -862.688825* 0.0030 FIRE: 38 16:36:44 -862.688841* 0.0022 FIRE: 39 16:36:44 -862.688840* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.157786 Iterations: 198 Function evaluations: 423 Current VFE: 1.1577859516775106 Energy of Supercell: -867.2355315247128 Unrelaxed Cell Volume: 4057.898574237794 Current Relaxed Cell Volume: 4053.6972570037897 Current Relaxation Volume: 4.201317234004364 Current Cell: [[ 1.59447337e+01 0.00000000e+00 0.00000000e+00] [ 1.11489766e-04 1.59447239e+01 0.00000000e+00] [ 3.19639767e-05 -9.51502492e-06 1.59447252e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:47 -862.690107* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.157786 Iterations: 204 Function evaluations: 417 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:51 -862.690107* 0.0010 FIRE: 1 16:36:51 -862.690108* 0.0009 FIRE: 2 16:36:51 -862.690109* 0.0008 FIRE: 3 16:36:51 -862.690111* 0.0007 FIRE: 4 16:36:51 -862.690112* 0.0006 FIRE: 5 16:36:51 -862.690114* 0.0005 FIRE: 6 16:36:51 -862.690115* 0.0005 FIRE: 7 16:36:51 -862.690115* 0.0005 FIRE: 8 16:36:51 -862.690116* 0.0004 FIRE: 9 16:36:51 -862.690116* 0.0004 FIRE: 10 16:36:51 -862.690116* 0.0003 FIRE: 11 16:36:51 -862.690116* 0.0003 FIRE: 12 16:36:51 -862.690116* 0.0003 FIRE: 13 16:36:51 -862.690116* 0.0003 FIRE: 14 16:36:52 -862.690116* 0.0002 FIRE: 15 16:36:52 -862.690117* 0.0002 FIRE: 16 16:36:52 -862.690117* 0.0002 FIRE: 17 16:36:52 -862.690117* 0.0001 FIRE: 18 16:36:52 -862.690117* 0.0001 FIRE: 19 16:36:52 -862.690117* 0.0001 FIRE: 20 16:36:52 -862.690117* 0.0001 Optimization terminated successfully. Current function value: 1.157776 Iterations: 257 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1577757991084354 Vacancy Formation Energy (unrelaxed): 1.2000715224227179 Unrelaxed Cell Volume: 4057.898574237794 Relaxed Cell Volume: 4053.6972570037897 Relaxation Volume: 4.201317234004364 Relaxed Cell Vector: [15.944727984219202, 1.639200272004988e-06, 15.944727278360443, 3.364294933887288e-06, -1.7565322302940994e-05, 15.94472610480527] Unrelaxed Cell Vector: [15.950234138965609, 0.0, 15.950234138965609, 0.0, 0.0, 15.950234138965609] Relaxed Cell: [[ 1.59447280e+01 0.00000000e+00 0.00000000e+00] [ 1.63920027e-06 1.59447273e+01 0.00000000e+00] [ 3.36429493e-06 -1.75653223e-05 1.59447261e+01]] Unrelaxed Cell: [[15.95023414 0. 0. ] [ 0. 15.95023414 0. ] [ 0. 0. 15.95023414]] Supercell Size: 5 Unrelaxed Cell: [[19.93779267 0. 0. ] [ 0. 19.93779267 0. ] [ 0. 0. 19.93779267]] Unrelaxed Cell Vector: [19.937792673707012, 0.0, 19.937792673707012, 0.0, 0.0, 19.937792673707012] Unrelaxed Cell Energy: -1693.8193975085464 Energy of Unrelaxed Cell With Vacancy: -1693.8193975085464 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:56 -1689.231687* 0.1505 FIRE: 1 16:36:56 -1689.234478* 0.1437 FIRE: 2 16:36:56 -1689.239577* 0.1306 FIRE: 3 16:36:56 -1689.246122* 0.1118 FIRE: 4 16:36:56 -1689.253046* 0.0882 FIRE: 5 16:36:56 -1689.259305* 0.0612 FIRE: 6 16:36:56 -1689.264099* 0.0325 FIRE: 7 16:36:56 -1689.267072* 0.0288 FIRE: 8 16:36:56 -1689.268456* 0.0258 FIRE: 9 16:36:56 -1689.268487* 0.0421 FIRE: 10 16:36:56 -1689.268627* 0.0411 FIRE: 11 16:36:56 -1689.268897* 0.0392 FIRE: 12 16:36:56 -1689.269274* 0.0364 FIRE: 13 16:36:56 -1689.269729* 0.0327 FIRE: 14 16:36:56 -1689.270226* 0.0283 FIRE: 15 16:36:56 -1689.270729* 0.0233 FIRE: 16 16:36:56 -1689.271200* 0.0177 FIRE: 17 16:36:56 -1689.271649* 0.0112 FIRE: 18 16:36:56 -1689.272021* 0.0080 FIRE: 19 16:36:56 -1689.272271* 0.0071 FIRE: 20 16:36:56 -1689.272383* 0.0112 FIRE: 21 16:36:56 -1689.272397* 0.0170 FIRE: 22 16:36:56 -1689.272410* 0.0168 FIRE: 23 16:36:56 -1689.272436* 0.0163 FIRE: 24 16:36:56 -1689.272472* 0.0157 FIRE: 25 16:36:56 -1689.272518* 0.0148 FIRE: 26 16:36:56 -1689.272570* 0.0137 FIRE: 27 16:36:56 -1689.272627* 0.0125 FIRE: 28 16:36:56 -1689.272686* 0.0110 FIRE: 29 16:36:56 -1689.272750* 0.0093 FIRE: 30 16:36:56 -1689.272816* 0.0073 FIRE: 31 16:36:56 -1689.272879* 0.0050 FIRE: 32 16:36:56 -1689.272934* 0.0025 FIRE: 33 16:36:56 -1689.272980* 0.0032 FIRE: 34 16:36:56 -1689.273017* 0.0039 FIRE: 35 16:36:56 -1689.273052* 0.0043 FIRE: 36 16:36:56 -1689.273093* 0.0055 FIRE: 37 16:36:56 -1689.273144* 0.0058 FIRE: 38 16:36:56 -1689.273202* 0.0049 FIRE: 39 16:36:56 -1689.273252* 0.0030 FIRE: 40 16:36:56 -1689.273272* 0.0015 FIRE: 41 16:36:56 -1689.273273* 0.0015 FIRE: 42 16:36:56 -1689.273275* 0.0014 FIRE: 43 16:36:56 -1689.273277* 0.0012 FIRE: 44 16:36:56 -1689.273279* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.157829 Iterations: 243 Function evaluations: 488 Current VFE: 1.1578294098026163 Energy of Supercell: -1693.8193975085464 Unrelaxed Cell Volume: 7925.583152808198 Current Relaxed Cell Volume: 7921.38396788696 Current Relaxation Volume: 4.199184921238157 Current Cell: [[ 1.99342712e+01 0.00000000e+00 0.00000000e+00] [-2.44509813e-05 1.99342737e+01 0.00000000e+00] [-2.17590983e-05 1.32789960e-04 1.99342677e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:02 -1689.273929* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.157829 Iterations: 178 Function evaluations: 388 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:08 -1689.273929* 0.0010 FIRE: 1 16:37:08 -1689.273930* 0.0009 FIRE: 2 16:37:08 -1689.273931* 0.0008 FIRE: 3 16:37:08 -1689.273932* 0.0006 FIRE: 4 16:37:08 -1689.273933* 0.0003 FIRE: 5 16:37:08 -1689.273934* 0.0002 FIRE: 6 16:37:08 -1689.273935* 0.0003 FIRE: 7 16:37:08 -1689.273934* 0.0003 FIRE: 8 16:37:08 -1689.273934* 0.0003 FIRE: 9 16:37:08 -1689.273935* 0.0003 FIRE: 10 16:37:08 -1689.273935* 0.0003 FIRE: 11 16:37:08 -1689.273935* 0.0003 FIRE: 12 16:37:08 -1689.273935* 0.0002 FIRE: 13 16:37:08 -1689.273935* 0.0002 FIRE: 14 16:37:08 -1689.273935* 0.0002 FIRE: 15 16:37:08 -1689.273935* 0.0001 FIRE: 16 16:37:08 -1689.273935* 0.0001 FIRE: 17 16:37:08 -1689.273935* 0.0001 FIRE: 18 16:37:08 -1689.273935* 0.0001 FIRE: 19 16:37:08 -1689.273935* 0.0001 FIRE: 20 16:37:08 -1689.273935* 0.0001 Optimization terminated successfully. Current function value: 1.157824 Iterations: 220 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1578235203708118 Vacancy Formation Energy (unrelaxed): 1.2000715224171472 Unrelaxed Cell Volume: 7925.583152808198 Relaxed Cell Volume: 7921.38396788696 Relaxation Volume: 4.199184921238157 Relaxed Cell Vector: [19.93427379559408, -3.129514499171158e-05, 19.934269934606732, -2.2298236261248205e-05, 4.653431310937579e-06, 19.93426925193728] Unrelaxed Cell Vector: [19.937792673707012, 0.0, 19.937792673707012, 0.0, 0.0, 19.937792673707012] Relaxed Cell: [[ 1.99342738e+01 0.00000000e+00 0.00000000e+00] [-3.12951450e-05 1.99342699e+01 0.00000000e+00] [-2.22982363e-05 4.65343131e-06 1.99342693e+01]] Unrelaxed Cell: [[19.93779267 0. 0. ] [ 0. 19.93779267 0. ] [ 0. 0. 19.93779267]] Supercell Size: 6 Unrelaxed Cell: [[23.92535121 0. 0. ] [ 0. 23.92535121 0. ] [ 0. 0. 23.92535121]] Unrelaxed Cell Vector: [23.92535120844841, 0.0, 23.92535120844841, 0.0, 0.0, 23.92535120844841] Unrelaxed Cell Energy: -2926.91991889587 Energy of Unrelaxed Cell With Vacancy: -2926.91991889587 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:14 -2922.332209* 0.1505 FIRE: 1 16:37:14 -2922.334999* 0.1437 FIRE: 2 16:37:14 -2922.340099* 0.1306 FIRE: 3 16:37:14 -2922.346643* 0.1118 FIRE: 4 16:37:14 -2922.353568* 0.0882 FIRE: 5 16:37:14 -2922.359826* 0.0612 FIRE: 6 16:37:14 -2922.364621* 0.0325 FIRE: 7 16:37:14 -2922.367593* 0.0288 FIRE: 8 16:37:14 -2922.368978* 0.0258 FIRE: 9 16:37:14 -2922.369008* 0.0421 FIRE: 10 16:37:14 -2922.369149* 0.0411 FIRE: 11 16:37:14 -2922.369418* 0.0392 FIRE: 12 16:37:14 -2922.369796* 0.0364 FIRE: 13 16:37:14 -2922.370251* 0.0327 FIRE: 14 16:37:14 -2922.370748* 0.0283 FIRE: 15 16:37:14 -2922.371251* 0.0233 FIRE: 16 16:37:14 -2922.371723* 0.0177 FIRE: 17 16:37:14 -2922.372171* 0.0112 FIRE: 18 16:37:14 -2922.372545* 0.0080 FIRE: 19 16:37:14 -2922.372796* 0.0071 FIRE: 20 16:37:14 -2922.372911* 0.0112 FIRE: 21 16:37:14 -2922.372932* 0.0170 FIRE: 22 16:37:14 -2922.372945* 0.0168 FIRE: 23 16:37:14 -2922.372971* 0.0163 FIRE: 24 16:37:14 -2922.373008* 0.0157 FIRE: 25 16:37:14 -2922.373055* 0.0148 FIRE: 26 16:37:14 -2922.373109* 0.0137 FIRE: 27 16:37:14 -2922.373168* 0.0125 FIRE: 28 16:37:14 -2922.373229* 0.0111 FIRE: 29 16:37:14 -2922.373296* 0.0094 FIRE: 30 16:37:14 -2922.373365* 0.0074 FIRE: 31 16:37:14 -2922.373433* 0.0051 FIRE: 32 16:37:14 -2922.373495* 0.0026 FIRE: 33 16:37:14 -2922.373549* 0.0032 FIRE: 34 16:37:14 -2922.373597* 0.0039 FIRE: 35 16:37:14 -2922.373645* 0.0043 FIRE: 36 16:37:14 -2922.373703* 0.0055 FIRE: 37 16:37:14 -2922.373775* 0.0057 FIRE: 38 16:37:14 -2922.373859* 0.0049 FIRE: 39 16:37:14 -2922.373940* 0.0029 FIRE: 40 16:37:14 -2922.373993* 0.0014 FIRE: 41 16:37:14 -2922.374009* 0.0024 FIRE: 42 16:37:14 -2922.374011* 0.0022 FIRE: 43 16:37:14 -2922.374015* 0.0020 FIRE: 44 16:37:14 -2922.374020* 0.0017 FIRE: 45 16:37:14 -2922.374026* 0.0013 FIRE: 46 16:37:14 -2922.374030* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.157874 Iterations: 236 Function evaluations: 480 Current VFE: 1.1578739715141637 Energy of Supercell: -2926.91991889587 Unrelaxed Cell Volume: 13695.407688052552 Current Relaxed Cell Volume: 13691.213186228711 Current Relaxation Volume: 4.194501823840255 Current Cell: [[2.39229101e+01 0.00000000e+00 0.00000000e+00] [7.32892210e-05 2.39229062e+01 0.00000000e+00] [2.47628282e-05 2.96054093e-05 2.39229089e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:22 -2922.374406* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.157874 Iterations: 193 Function evaluations: 413 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:29 -2922.374406* 0.0010 FIRE: 1 16:37:29 -2922.374407* 0.0009 FIRE: 2 16:37:29 -2922.374408* 0.0007 FIRE: 3 16:37:29 -2922.374410* 0.0006 FIRE: 4 16:37:29 -2922.374411* 0.0004 FIRE: 5 16:37:29 -2922.374413* 0.0003 FIRE: 6 16:37:29 -2922.374414* 0.0003 FIRE: 7 16:37:29 -2922.374415* 0.0004 FIRE: 8 16:37:29 -2922.374416* 0.0006 FIRE: 9 16:37:29 -2922.374417* 0.0006 FIRE: 10 16:37:30 -2922.374419* 0.0005 FIRE: 11 16:37:30 -2922.374420* 0.0003 FIRE: 12 16:37:30 -2922.374420* 0.0002 FIRE: 13 16:37:30 -2922.374420* 0.0004 FIRE: 14 16:37:30 -2922.374420* 0.0004 FIRE: 15 16:37:30 -2922.374420* 0.0004 FIRE: 16 16:37:30 -2922.374420* 0.0003 FIRE: 17 16:37:30 -2922.374420* 0.0002 FIRE: 18 16:37:30 -2922.374420* 0.0002 FIRE: 19 16:37:30 -2922.374421* 0.0001 FIRE: 20 16:37:30 -2922.374421* 0.0001 Optimization terminated successfully. Current function value: 1.157859 Iterations: 256 Function evaluations: 546 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.157859460391137 Vacancy Formation Energy (unrelaxed): 1.2000715224162377 Unrelaxed Cell Volume: 13695.407688052552 Relaxed Cell Volume: 13691.213186228711 Relaxation Volume: 4.194501823840255 Relaxed Cell Vector: [23.922910320609915, 3.2751770248994424e-06, 23.922907605022218, 3.9277921444277674e-05, 1.6484746828953673e-05, 23.922903888456048] Unrelaxed Cell Vector: [23.92535120844841, 0.0, 23.92535120844841, 0.0, 0.0, 23.92535120844841] Relaxed Cell: [[2.39229103e+01 0.00000000e+00 0.00000000e+00] [3.27517702e-06 2.39229076e+01 0.00000000e+00] [3.92779214e-05 1.64847468e-05 2.39229039e+01]] Unrelaxed Cell: [[23.92535121 0. 0. ] [ 0. 23.92535121 0. ] [ 0. 0. 23.92535121]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2000715224227179, 1.2000715224171472, 1.2000715224162377] Formation Energy By Size: [1.1577757991084354, 1.1578235203708118, 1.157859460391137] Relaxation Volume By Size: [4.201317234004364, 4.199184921238157, 4.194501823840255] [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: [1.20007152 1.20007152] Fitting Results: (array([1.20007152e+00, 7.30582037e-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: [1.1577758 1.15782352] Fitting Results: (array([ 1.15787359, -0.00625853]), 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: [4.20131723 4.19918492] Fitting Results: (array([4.19694774, 0.27964758]), 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: [1.20007152 1.20007152] Fitting Results: (array([1.20007152e+00, 2.69821253e-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: [1.15782352 1.15785946] Fitting Results: (array([ 1.15790883, -0.01066352]), 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: [4.19918492 4.19450182] Fitting Results: (array([4.188069 , 1.38949044]), 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: [1.20007152 1.20007152 1.20007152] Fitting Results: (array([1.20007152e+00, 6.13416489e-10]), array([7.36313657e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1577758 1.15782352 1.15785946] Fitting Results: (array([ 1.15788909, -0.00737871]), array([6.73074645e-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: [4.20131723 4.19918492 4.19450182] Fitting Results: (array([4.19304277, 0.56187832]), array([4.27262837e-06]), 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: [1.20007152 1.20007152 1.20007152] Fitting Results: (array([ 1.20007152e+00, -1.72835818e-09, 8.12981902e-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: [1.1577758 1.15782352 1.15785946] Fitting Results: (array([ 1.1579373 , -0.02976825, 0.07772864]), 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: [4.20131723 4.19918492 4.19450182] Fitting Results: (array([ 4.18089544, 6.20294507, -19.58380203]), 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: [1.20007152 1.20007152 1.20007152] Fitting Results: (array([ 1.20007152e+00, -6.22584841e-10, 1.57149905e-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: [1.1577758 1.15782352 1.15785946] Fitting Results: (array([ 1.15792901, -0.01919603, 0.15024994]), 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: [4.20131723 4.19918492 4.19450182] Fitting Results: (array([ 4.18298461, 3.53926387, -37.85561049]), 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: [1.20007152 1.20007152 1.20007152] Fitting Results: (array([ 1.20007152e+00, -2.59357582e-10, 4.19020719e-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: [1.1577758 1.15782352 1.15785946] Fitting Results: (array([ 1.15792367, -0.01572324, 0.40062282]), 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: [4.20131723 4.19918492 4.19450182] Fitting Results: (array([ 4.18433058, 2.66429099, -100.93728755]), 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: [[1.2000715224113019, 1.2000715224149887], [1.2000715224129235], [1.200071522417967], [1.2000715224171], [1.20007152241654]] Formation Energy Fits By Size: [[1.1578735885805176, 1.1579088285509245], [1.1578890875076706], [1.1579373005799947], [1.1579290086406564], [1.1579236664332002]] Relaxation Volume Fits By Size: [[4.1969477406309865, 4.188068997744238], [4.193042771710087], [4.180895443888718], [4.182984605615363], [4.184330579686656]] [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" 1.2000715224149887 "source-unit" "eV" "source-std-uncert-value" 1.4511123026750588e-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" 3.987558534741402 "source-unit" "angstrom" } "host-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "host-c" { "source-value" 3.987558534741402 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3876387950194466 "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" 3.987558534741402 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.987558534741402 "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" [ "Al" ] } } { "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" 1.1579088285509245 "source-unit" "eV" "source-std-uncert-value" 3.1956675842010825e-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" 3.987558534741402 "source-unit" "angstrom" } "host-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "host-c" { "source-value" 3.987558534741402 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3876387950194466 "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" 3.987558534741402 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.987558534741402 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.188068997744238 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007437209360156512 } "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" 3.987558534741402 "source-unit" "angstrom" } "host-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "host-c" { "source-value" 3.987558534741402 "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" [ "Al" ] } } ]