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: Ag fcc EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 [4.063553899526596] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.2542156 0. 0. ] [ 0. 16.2542156 0. ] [ 0. 0. 16.2542156]] Unrelaxed Cell Vector: [16.254215598106384, 0.0, 16.254215598106384, 0.0, 0.0, 16.254215598106384] Unrelaxed Cell Energy: -757.8538631678368 Energy of Unrelaxed Cell With Vacancy: -757.8538631678368 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:48 -754.036517* 0.0552 FIRE: 1 18:56:48 -754.036930* 0.0527 FIRE: 2 18:56:48 -754.037691* 0.0478 FIRE: 3 18:56:48 -754.038680* 0.0409 FIRE: 4 18:56:48 -754.039748* 0.0322 FIRE: 5 18:56:48 -754.040743* 0.0222 FIRE: 6 18:56:48 -754.041539* 0.0118 FIRE: 7 18:56:48 -754.042067* 0.0100 FIRE: 8 18:56:48 -754.042345* 0.0077 FIRE: 9 18:56:48 -754.042379* 0.0149 FIRE: 10 18:56:48 -754.042396* 0.0146 FIRE: 11 18:56:48 -754.042428* 0.0139 FIRE: 12 18:56:48 -754.042473* 0.0129 FIRE: 13 18:56:48 -754.042528* 0.0117 FIRE: 14 18:56:48 -754.042589* 0.0101 FIRE: 15 18:56:48 -754.042650* 0.0084 FIRE: 16 18:56:48 -754.042709* 0.0065 FIRE: 17 18:56:48 -754.042765* 0.0043 FIRE: 18 18:56:48 -754.042813* 0.0028 FIRE: 19 18:56:48 -754.042844* 0.0020 FIRE: 20 18:56:48 -754.042854* 0.0035 FIRE: 21 18:56:48 -754.042854* 0.0034 FIRE: 22 18:56:48 -754.042855* 0.0034 FIRE: 23 18:56:48 -754.042857* 0.0033 FIRE: 24 18:56:48 -754.042859* 0.0031 FIRE: 25 18:56:48 -754.042861* 0.0029 FIRE: 26 18:56:48 -754.042863* 0.0027 FIRE: 27 18:56:48 -754.042866* 0.0024 FIRE: 28 18:56:48 -754.042869* 0.0021 FIRE: 29 18:56:48 -754.042872* 0.0018 FIRE: 30 18:56:48 -754.042876* 0.0014 FIRE: 31 18:56:48 -754.042879* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850196 Iterations: 581 Function evaluations: 989 Current VFE: 0.8501963547430478 Energy of Supercell: -757.8538631678368 Unrelaxed Cell Volume: 4294.356035549101 Current Relaxed Cell Volume: 4291.9446076478725 Current Relaxation Volume: 2.4114279012283077 Current Cell: [[ 1.62511724e+01 0.00000000e+00 0.00000000e+00] [-6.55215171e-08 1.62511726e+01 0.00000000e+00] [-2.75710151e-07 -3.81513092e-08 1.62511728e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:03 -754.043300* 0.0018 FIRE: 1 18:57:03 -754.043301* 0.0017 FIRE: 2 18:57:03 -754.043302* 0.0016 FIRE: 3 18:57:03 -754.043305* 0.0013 FIRE: 4 18:57:03 -754.043307* 0.0010 FIRE: 5 18:57:03 -754.043309* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850187 Iterations: 160 Function evaluations: 345 Current VFE: 0.8501870954709148 Energy of Supercell: -757.8538631678368 Unrelaxed Cell Volume: 4294.356035549101 Current Relaxed Cell Volume: 4291.93747195406 Current Relaxation Volume: 2.418563595040723 Current Cell: [[ 1.62511638e+01 0.00000000e+00 0.00000000e+00] [-6.66939805e-08 1.62511636e+01 0.00000000e+00] [-2.83991031e-07 -3.89493051e-08 1.62511634e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:05 -754.043309* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850187 Iterations: 124 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:08 -754.043309* 0.0007 FIRE: 1 18:57:08 -754.043310* 0.0007 FIRE: 2 18:57:08 -754.043310* 0.0007 FIRE: 3 18:57:08 -754.043311* 0.0006 FIRE: 4 18:57:08 -754.043312* 0.0005 FIRE: 5 18:57:08 -754.043314* 0.0005 FIRE: 6 18:57:08 -754.043315* 0.0004 FIRE: 7 18:57:08 -754.043316* 0.0004 FIRE: 8 18:57:08 -754.043317* 0.0003 FIRE: 9 18:57:08 -754.043318* 0.0002 FIRE: 10 18:57:08 -754.043319* 0.0001 FIRE: 11 18:57:08 -754.043319* 0.0001 FIRE: 12 18:57:08 -754.043319* 0.0001 FIRE: 13 18:57:09 -754.043319* 0.0001 FIRE: 14 18:57:09 -754.043319* 0.0001 FIRE: 15 18:57:09 -754.043319* 0.0001 FIRE: 16 18:57:09 -754.043319* 0.0001 FIRE: 17 18:57:09 -754.043319* 0.0001 FIRE: 18 18:57:09 -754.043319* 0.0001 FIRE: 19 18:57:09 -754.043319* 0.0001 FIRE: 20 18:57:09 -754.043319* 0.0000 Optimization terminated successfully. Current function value: 0.850178 Iterations: 182 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.8501777342231662 Vacancy Formation Energy (unrelaxed): 0.8569798719714754 Unrelaxed Cell Volume: 4294.356035549101 Relaxed Cell Volume: 4291.93747195406 Relaxation Volume: 2.418563595040723 Relaxed Cell Vector: [16.251152077166804, -6.852652505243364e-08, 16.251152009619066, -2.8371786360637917e-07, -4.0025217302976633e-08, 16.251152225751582] Unrelaxed Cell Vector: [16.254215598106384, 0.0, 16.254215598106384, 0.0, 0.0, 16.254215598106384] Relaxed Cell: [[ 1.62511521e+01 0.00000000e+00 0.00000000e+00] [-6.85265251e-08 1.62511520e+01 0.00000000e+00] [-2.83717864e-07 -4.00252173e-08 1.62511522e+01]] Unrelaxed Cell: [[16.2542156 0. 0. ] [ 0. 16.2542156 0. ] [ 0. 0. 16.2542156]] Supercell Size: 5 Unrelaxed Cell: [[20.3177695 0. 0. ] [ 0. 20.3177695 0. ] [ 0. 0. 20.3177695]] Unrelaxed Cell Vector: [20.31776949763298, 0.0, 20.31776949763298, 0.0, 0.0, 20.31776949763298] Unrelaxed Cell Energy: -1480.1833264996656 Energy of Unrelaxed Cell With Vacancy: -1480.1833264996656 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:20 -1476.365980* 0.0552 FIRE: 1 18:57:20 -1476.366393* 0.0527 FIRE: 2 18:57:20 -1476.367154* 0.0478 FIRE: 3 18:57:20 -1476.368143* 0.0409 FIRE: 4 18:57:20 -1476.369211* 0.0322 FIRE: 5 18:57:20 -1476.370206* 0.0222 FIRE: 6 18:57:20 -1476.371002* 0.0118 FIRE: 7 18:57:21 -1476.371531* 0.0100 FIRE: 8 18:57:21 -1476.371811* 0.0077 FIRE: 9 18:57:21 -1476.371850* 0.0149 FIRE: 10 18:57:21 -1476.371868* 0.0146 FIRE: 11 18:57:21 -1476.371901* 0.0139 FIRE: 12 18:57:21 -1476.371948* 0.0129 FIRE: 13 18:57:21 -1476.372006* 0.0117 FIRE: 14 18:57:21 -1476.372069* 0.0101 FIRE: 15 18:57:21 -1476.372135* 0.0084 FIRE: 16 18:57:21 -1476.372198* 0.0065 FIRE: 17 18:57:21 -1476.372261* 0.0043 FIRE: 18 18:57:21 -1476.372317* 0.0029 FIRE: 19 18:57:21 -1476.372361* 0.0022 FIRE: 20 18:57:21 -1476.372387* 0.0034 FIRE: 21 18:57:21 -1476.372398* 0.0055 FIRE: 22 18:57:21 -1476.372400* 0.0054 FIRE: 23 18:57:21 -1476.372402* 0.0053 FIRE: 24 18:57:21 -1476.372406* 0.0051 FIRE: 25 18:57:21 -1476.372411* 0.0048 FIRE: 26 18:57:21 -1476.372417* 0.0044 FIRE: 27 18:57:21 -1476.372423* 0.0040 FIRE: 28 18:57:21 -1476.372430* 0.0036 FIRE: 29 18:57:21 -1476.372437* 0.0031 FIRE: 30 18:57:21 -1476.372445* 0.0024 FIRE: 31 18:57:21 -1476.372453* 0.0017 FIRE: 32 18:57:21 -1476.372460* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850284 Iterations: 344 Function evaluations: 625 Current VFE: 0.8502838832946509 Energy of Supercell: -1480.1833264996656 Unrelaxed Cell Volume: 8387.414131931842 Current Relaxed Cell Volume: 8385.006593378523 Current Relaxation Volume: 2.4075385533196823 Current Cell: [[ 2.03158253e+01 0.00000000e+00 0.00000000e+00] [ 6.74918778e-08 2.03158254e+01 0.00000000e+00] [-2.08420109e-07 1.12642409e-07 2.03158252e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:00 -1476.372676* 0.0014 FIRE: 1 18:58:00 -1476.372677* 0.0013 FIRE: 2 18:58:00 -1476.372680* 0.0012 FIRE: 3 18:58:00 -1476.372683* 0.0011 FIRE: 4 18:58:00 -1476.372687* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850273 Iterations: 140 Function evaluations: 321 Current VFE: 0.8502728807370659 Energy of Supercell: -1480.1833264996656 Unrelaxed Cell Volume: 8387.414131931842 Current Relaxed Cell Volume: 8385.003024741689 Current Relaxation Volume: 2.411107190153416 Current Cell: [[ 2.03158224e+01 0.00000000e+00 0.00000000e+00] [ 6.94700308e-08 2.03158224e+01 0.00000000e+00] [-2.11306011e-07 1.10278408e-07 2.03158225e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:20 -1476.372687* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850273 Iterations: 118 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:37 -1476.372687* 0.0009 FIRE: 1 18:58:37 -1476.372688* 0.0009 FIRE: 2 18:58:37 -1476.372690* 0.0009 FIRE: 3 18:58:37 -1476.372692* 0.0008 FIRE: 4 18:58:37 -1476.372695* 0.0007 FIRE: 5 18:58:37 -1476.372699* 0.0007 FIRE: 6 18:58:37 -1476.372702* 0.0006 FIRE: 7 18:58:37 -1476.372706* 0.0006 FIRE: 8 18:58:38 -1476.372710* 0.0005 FIRE: 9 18:58:38 -1476.372714* 0.0004 FIRE: 10 18:58:38 -1476.372718* 0.0003 FIRE: 11 18:58:38 -1476.372721* 0.0002 FIRE: 12 18:58:38 -1476.372722* 0.0001 FIRE: 13 18:58:38 -1476.372721* 0.0002 FIRE: 14 18:58:38 -1476.372721* 0.0002 FIRE: 15 18:58:38 -1476.372721* 0.0002 FIRE: 16 18:58:38 -1476.372721* 0.0002 FIRE: 17 18:58:38 -1476.372721* 0.0002 FIRE: 18 18:58:38 -1476.372721* 0.0002 FIRE: 19 18:58:38 -1476.372721* 0.0001 FIRE: 20 18:58:38 -1476.372721* 0.0001 Optimization terminated successfully. Current function value: 0.850238 Iterations: 207 Function evaluations: 466 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8502384252246884 Vacancy Formation Energy (unrelaxed): 0.856979871969088 Unrelaxed Cell Volume: 8387.414131931842 Relaxed Cell Volume: 8385.003024741689 Relaxation Volume: 2.411107190153416 Relaxed Cell Vector: [20.31581058338182, 7.156038667563216e-08, 20.315810356809543, -2.1076521726011118e-07, 1.0967910837236457e-07, 20.315810493082047] Unrelaxed Cell Vector: [20.31776949763298, 0.0, 20.31776949763298, 0.0, 0.0, 20.31776949763298] Relaxed Cell: [[ 2.03158106e+01 0.00000000e+00 0.00000000e+00] [ 7.15603867e-08 2.03158104e+01 0.00000000e+00] [-2.10765217e-07 1.09679108e-07 2.03158105e+01]] Unrelaxed Cell: [[20.3177695 0. 0. ] [ 0. 20.3177695 0. ] [ 0. 0. 20.3177695]] Supercell Size: 6 Unrelaxed Cell: [[24.3813234 0. 0. ] [ 0. 24.3813234 0. ] [ 0. 0. 24.3813234]] Unrelaxed Cell Vector: [24.381323397159576, 0.0, 24.381323397159576, 0.0, 0.0, 24.381323397159576] Unrelaxed Cell Energy: -2557.7567881913947 Energy of Unrelaxed Cell With Vacancy: -2557.7567881913947 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:02 -2553.939442* 0.0552 FIRE: 1 18:59:02 -2553.939855* 0.0527 FIRE: 2 18:59:02 -2553.940616* 0.0478 FIRE: 3 18:59:02 -2553.941605* 0.0409 FIRE: 4 18:59:02 -2553.942673* 0.0322 FIRE: 5 18:59:02 -2553.943668* 0.0222 FIRE: 6 18:59:02 -2553.944464* 0.0118 FIRE: 7 18:59:02 -2553.944993* 0.0100 FIRE: 8 18:59:02 -2553.945272* 0.0077 FIRE: 9 18:59:02 -2553.945312* 0.0149 FIRE: 10 18:59:02 -2553.945330* 0.0146 FIRE: 11 18:59:02 -2553.945363* 0.0139 FIRE: 12 18:59:02 -2553.945410* 0.0129 FIRE: 13 18:59:02 -2553.945468* 0.0117 FIRE: 14 18:59:02 -2553.945532* 0.0101 FIRE: 15 18:59:02 -2553.945597* 0.0084 FIRE: 16 18:59:02 -2553.945661* 0.0065 FIRE: 17 18:59:03 -2553.945724* 0.0043 FIRE: 18 18:59:03 -2553.945782* 0.0029 FIRE: 19 18:59:03 -2553.945827* 0.0022 FIRE: 20 18:59:03 -2553.945856* 0.0034 FIRE: 21 18:59:03 -2553.945871* 0.0055 FIRE: 22 18:59:03 -2553.945880* 0.0069 FIRE: 23 18:59:03 -2553.945893* 0.0072 FIRE: 24 18:59:03 -2553.945916* 0.0066 FIRE: 25 18:59:03 -2553.945948* 0.0049 FIRE: 26 18:59:03 -2553.945978* 0.0023 FIRE: 27 18:59:03 -2553.945994* 0.0016 FIRE: 28 18:59:03 -2553.945996* 0.0015 FIRE: 29 18:59:03 -2553.945999* 0.0014 FIRE: 30 18:59:03 -2553.946004* 0.0011 FIRE: 31 18:59:03 -2553.946010* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850286 Iterations: 477 Function evaluations: 840 Current VFE: 0.850285699397773 Energy of Supercell: -2557.7567881913947 Unrelaxed Cell Volume: 14493.451619978212 Current Relaxed Cell Volume: 14491.029632403131 Current Relaxation Volume: 2.421987575080493 Current Cell: [[ 2.43799651e+01 0.00000000e+00 0.00000000e+00] [-1.33453245e-07 2.43799653e+01 0.00000000e+00] [ 1.81897989e-07 1.07021273e-07 2.43799652e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:05 -2553.946136* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850286 Iterations: 113 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:18 -2553.946136* 0.0008 FIRE: 1 19:00:18 -2553.946137* 0.0008 FIRE: 2 19:00:18 -2553.946139* 0.0007 FIRE: 3 19:00:18 -2553.946142* 0.0006 FIRE: 4 19:00:18 -2553.946145* 0.0005 FIRE: 5 19:00:18 -2553.946148* 0.0004 FIRE: 6 19:00:19 -2553.946151* 0.0003 FIRE: 7 19:00:19 -2553.946152* 0.0002 FIRE: 8 19:00:19 -2553.946153* 0.0004 FIRE: 9 19:00:19 -2553.946154* 0.0005 FIRE: 10 19:00:19 -2553.946154* 0.0004 FIRE: 11 19:00:19 -2553.946154* 0.0004 FIRE: 12 19:00:19 -2553.946154* 0.0004 FIRE: 13 19:00:19 -2553.946154* 0.0004 FIRE: 14 19:00:19 -2553.946154* 0.0003 FIRE: 15 19:00:19 -2553.946154* 0.0003 FIRE: 16 19:00:19 -2553.946154* 0.0002 FIRE: 17 19:00:19 -2553.946155* 0.0002 FIRE: 18 19:00:19 -2553.946155* 0.0002 FIRE: 19 19:00:19 -2553.946155* 0.0002 FIRE: 20 19:00:19 -2553.946155* 0.0002 Optimization terminated successfully. Current function value: 0.850267 Iterations: 180 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.8502666372405656 Vacancy Formation Energy (unrelaxed): 0.8569798719722712 Unrelaxed Cell Volume: 14493.451619978212 Relaxed Cell Volume: 14491.029632403131 Relaxation Volume: 2.421987575080493 Relaxed Cell Vector: [24.379963690388045, -1.360302990819379e-07, 24.379963939136033, 1.8566289634924201e-07, 1.0912487690379124e-07, 24.379963413510502] Unrelaxed Cell Vector: [24.381323397159576, 0.0, 24.381323397159576, 0.0, 0.0, 24.381323397159576] Relaxed Cell: [[ 2.43799637e+01 0.00000000e+00 0.00000000e+00] [-1.36030299e-07 2.43799639e+01 0.00000000e+00] [ 1.85662896e-07 1.09124877e-07 2.43799634e+01]] Unrelaxed Cell: [[24.3813234 0. 0. ] [ 0. 24.3813234 0. ] [ 0. 0. 24.3813234]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8569798719714754, 0.856979871969088, 0.8569798719722712] Formation Energy By Size: [0.8501777342231662, 0.8502384252246884, 0.8502666372405656] Relaxation Volume By Size: [2.418563595040723, 2.411107190153416, 2.421987575080493] [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: [0.85697987 0.85697987] Fitting Results: (array([8.56979872e-01, 3.13112468e-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: [0.85017773 0.85023843] Fitting Results: (array([ 0.8503021 , -0.00795948]), 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: [2.4185636 2.41110719] Fitting Results: (array([2.40328408, 0.97788917]), 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: [0.85697987 0.85697987] Fitting Results: (array([ 8.56979872e-01, -9.44467552e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.85023843 0.85026664] Fitting Results: (array([ 0.85030539, -0.0083706 ]), 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: [2.41110719 2.42198758] Fitting Results: (array([ 2.43693316, -3.22824608]), 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: [0.85697987 0.85697987 0.85697987] Fitting Results: (array([ 8.56979872e-01, -6.68486324e-12]), array([5.48596479e-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: [0.85017773 0.85023843 0.85026664] Fitting Results: (array([ 0.85030355, -0.00806402]), array([5.8629291e-13]), 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: [2.4185636 2.41110719 2.42198758] Fitting Results: (array([ 2.41808331, -0.09172234]), array([6.13675238e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.85697987 0.85697987 0.85697987] Fitting Results: (array([ 8.56979872e-01, -6.39873520e-09, 2.21909532e-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: [0.85017773 0.85023843 0.85026664] Fitting Results: (array([ 0.85030805, -0.01015366, 0.00725449]), 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: [2.4185636 2.41110719 2.42198758] Fitting Results: (array([ 2.46411983, -21.47050532, 74.21962405]), 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: [0.85697987 0.85697987 0.85697987] Fitting Results: (array([ 8.56979872e-01, -3.38044361e-09, 4.28952499e-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: [0.85017773 0.85023843 0.85026664] Fitting Results: (array([ 0.85030727, -0.00916695, 0.01402297]), 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: [2.4185636 2.41110719 2.42198758] Fitting Results: (array([ 2.45620223, -11.37555966, 143.46699251]), 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: [0.85697987 0.85697987 0.85697987] Fitting Results: (array([ 8.56979872e-01, -2.38898740e-09, 1.14374861e-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: [0.85017773 0.85023843 0.85026664] Fitting Results: (array([ 0.85030677, -0.00884283, 0.03739051]), 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: [2.4185636 2.41110719 2.42198758] Fitting Results: (array([ 2.45110119, -8.05954584, 382.53693156]), 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: [[0.8569798719665824, 0.8569798719766438], [0.8569798719710077], [0.8569798719847727], [0.8569798719824053], [0.8569798719808797]] Formation Energy Fits By Size: [[0.8503021010295636, 0.8503053900096277], [0.8503035475592242], [0.8503080473312687], [0.8503072734366582], [0.8503067748433383]] Relaxation Volume Fits By Size: [[2.4032840768290264, 2.4369331587715335], [2.418083313711804], [2.4641198342482595], [2.4562022298049637], [2.45110119327364]] [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" 0.8569798719766438 "source-unit" "eV" "source-std-uncert-value" 1.90621572073741e-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" 4.063553899526596 "source-unit" "angstrom" } "host-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "host-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.960366652999352 "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" 4.063553899526596 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } } { "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" 0.8503053900096277 "source-unit" "eV" "source-std-uncert-value" 1.924648528180265e-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" 4.063553899526596 "source-unit" "angstrom" } "host-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "host-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.960366652999352 "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" 4.063553899526596 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.4369331587715335 "source-unit" "angstrom^3" "source-std-uncert-value" 0.027322664988922715 } "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" 4.063553899526596 "source-unit" "angstrom" } "host-b" { "source-value" 4.063553899526596 "source-unit" "angstrom" } "host-c" { "source-value" 4.063553899526596 "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" [ "Ag" ] } } ]