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_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 [4.06355382502] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.2542153 0. 0. ] [ 0. 16.2542153 0. ] [ 0. 0. 16.2542153]] Unrelaxed Cell Vector: [16.25421530008, 0.0, 16.25421530008, 0.0, 0.0, 16.25421530008] Unrelaxed Cell Energy: -757.853863168 Energy of Unrelaxed Cell With Vacancy: -757.853863168 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:38 -754.036517 0.0552 FIRE: 1 22:07:38 -754.036930 0.0527 FIRE: 2 22:07:38 -754.037691 0.0478 FIRE: 3 22:07:38 -754.038680 0.0409 FIRE: 4 22:07:38 -754.039748 0.0322 FIRE: 5 22:07:38 -754.040743 0.0222 FIRE: 6 22:07:38 -754.041539 0.0118 FIRE: 7 22:07:38 -754.042067 0.0100 FIRE: 8 22:07:38 -754.042345 0.0077 FIRE: 9 22:07:38 -754.042379 0.0149 FIRE: 10 22:07:38 -754.042396 0.0146 FIRE: 11 22:07:38 -754.042428 0.0139 FIRE: 12 22:07:38 -754.042473 0.0129 FIRE: 13 22:07:38 -754.042528 0.0117 FIRE: 14 22:07:38 -754.042589 0.0101 FIRE: 15 22:07:38 -754.042651 0.0084 FIRE: 16 22:07:38 -754.042709 0.0065 FIRE: 17 22:07:39 -754.042765 0.0043 FIRE: 18 22:07:39 -754.042813 0.0028 FIRE: 19 22:07:39 -754.042844 0.0020 FIRE: 20 22:07:39 -754.042854 0.0035 FIRE: 21 22:07:39 -754.042854 0.0034 FIRE: 22 22:07:39 -754.042855 0.0034 FIRE: 23 22:07:39 -754.042857 0.0033 FIRE: 24 22:07:39 -754.042859 0.0031 FIRE: 25 22:07:39 -754.042861 0.0029 FIRE: 26 22:07:39 -754.042863 0.0027 FIRE: 27 22:07:39 -754.042866 0.0024 FIRE: 28 22:07:39 -754.042869 0.0021 FIRE: 29 22:07:39 -754.042872 0.0018 FIRE: 30 22:07:39 -754.042876 0.0014 FIRE: 31 22:07:39 -754.042879 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850196 Iterations: 332 Function evaluations: 623 Current VFE: 0.85019636301 Energy of Supercell: -757.853863168 Unrelaxed Cell Volume: 4294.35579933 Current Relaxed Cell Volume: 4291.94439234 Current Relaxation Volume: 2.41140699691 Current Cell: [[1.62511709e+01 0.00000000e+00 0.00000000e+00] [3.51612767e-05 1.62511735e+01 0.00000000e+00] [3.45190020e-05 2.83371123e-05 1.62511726e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:52 -754.043300 0.0018 FIRE: 1 22:07:52 -754.043301 0.0017 FIRE: 2 22:07:52 -754.043302 0.0016 FIRE: 3 22:07:52 -754.043305 0.0013 FIRE: 4 22:07:52 -754.043307 0.0011 FIRE: 5 22:07:52 -754.043309 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850187 Iterations: 362 Function evaluations: 639 Current VFE: 0.850187095162 Energy of Supercell: -757.853863168 Unrelaxed Cell Volume: 4294.35579933 Current Relaxed Cell Volume: 4291.93750819 Current Relaxation Volume: 2.41829114278 Current Cell: [[ 1.62511636e+01 0.00000000e+00 0.00000000e+00] [ 1.32130880e-07 1.62511638e+01 0.00000000e+00] [-6.84318859e-08 -1.13449747e-07 1.62511635e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:08 -754.043309 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850187 Iterations: 124 Function evaluations: 286 Step Time Energy fmax FIRE: 0 22:08:15 -754.043309 0.0007 FIRE: 1 22:08:15 -754.043310 0.0007 FIRE: 2 22:08:15 -754.043310 0.0007 FIRE: 3 22:08:15 -754.043311 0.0006 FIRE: 4 22:08:15 -754.043312 0.0005 FIRE: 5 22:08:15 -754.043314 0.0005 FIRE: 6 22:08:15 -754.043315 0.0004 FIRE: 7 22:08:15 -754.043316 0.0004 FIRE: 8 22:08:15 -754.043317 0.0003 FIRE: 9 22:08:15 -754.043318 0.0002 FIRE: 10 22:08:15 -754.043319 0.0001 FIRE: 11 22:08:15 -754.043319 0.0001 FIRE: 12 22:08:15 -754.043319 0.0001 FIRE: 13 22:08:15 -754.043319 0.0001 FIRE: 14 22:08:15 -754.043319 0.0001 FIRE: 15 22:08:15 -754.043319 0.0001 FIRE: 16 22:08:15 -754.043319 0.0001 FIRE: 17 22:08:15 -754.043319 0.0001 FIRE: 18 22:08:15 -754.043319 0.0001 FIRE: 19 22:08:15 -754.043319 0.0001 Optimization terminated successfully. Current function value: 0.850178 Iterations: 185 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.850177734204 Vacancy Formation Energy (unrelaxed): 0.856979805619 Unrelaxed Cell Volume: 4294.35579933 Relaxed Cell Volume: 4291.93750819 Relaxation Volume: 2.41829114278 Relaxed Cell Vector: [16.25115206470452, 1.350021705766217e-07, 16.251152182158656, -7.032261971134577e-08, -1.1305250167211756e-07, 16.251152273345664] Unrelaxed Cell Vector: [16.25421530008, 0.0, 16.25421530008, 0.0, 0.0, 16.25421530008] Relaxed Cell: [[ 1.62511521e+01 0.00000000e+00 0.00000000e+00] [ 1.35002171e-07 1.62511522e+01 0.00000000e+00] [-7.03226197e-08 -1.13052502e-07 1.62511523e+01]] Unrelaxed Cell: [[16.2542153 0. 0. ] [ 0. 16.2542153 0. ] [ 0. 0. 16.2542153]] Supercell Size: 5 Unrelaxed Cell: [[20.31776913 0. 0. ] [ 0. 20.31776913 0. ] [ 0. 0. 20.31776913]] Unrelaxed Cell Vector: [20.3177691251, 0.0, 20.3177691251, 0.0, 0.0, 20.3177691251] Unrelaxed Cell Energy: -1480.1833265 Energy of Unrelaxed Cell With Vacancy: -1480.1833265 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:24 -1476.365980 0.0552 FIRE: 1 22:08:24 -1476.366393 0.0527 FIRE: 2 22:08:24 -1476.367154 0.0478 FIRE: 3 22:08:24 -1476.368144 0.0409 FIRE: 4 22:08:24 -1476.369212 0.0322 FIRE: 5 22:08:24 -1476.370206 0.0222 FIRE: 6 22:08:24 -1476.371003 0.0118 FIRE: 7 22:08:24 -1476.371532 0.0100 FIRE: 8 22:08:24 -1476.371811 0.0077 FIRE: 9 22:08:24 -1476.371851 0.0149 FIRE: 10 22:08:24 -1476.371868 0.0146 FIRE: 11 22:08:24 -1476.371901 0.0139 FIRE: 12 22:08:24 -1476.371948 0.0129 FIRE: 13 22:08:24 -1476.372006 0.0117 FIRE: 14 22:08:24 -1476.372069 0.0101 FIRE: 15 22:08:24 -1476.372135 0.0084 FIRE: 16 22:08:24 -1476.372198 0.0065 FIRE: 17 22:08:24 -1476.372261 0.0043 FIRE: 18 22:08:24 -1476.372317 0.0029 FIRE: 19 22:08:24 -1476.372361 0.0022 FIRE: 20 22:08:24 -1476.372387 0.0034 FIRE: 21 22:08:24 -1476.372399 0.0055 FIRE: 22 22:08:24 -1476.372400 0.0054 FIRE: 23 22:08:24 -1476.372403 0.0053 FIRE: 24 22:08:24 -1476.372406 0.0051 FIRE: 25 22:08:24 -1476.372411 0.0048 FIRE: 26 22:08:24 -1476.372417 0.0044 FIRE: 27 22:08:24 -1476.372423 0.0040 FIRE: 28 22:08:24 -1476.372430 0.0036 FIRE: 29 22:08:24 -1476.372437 0.0031 FIRE: 30 22:08:24 -1476.372445 0.0024 FIRE: 31 22:08:24 -1476.372453 0.0017 FIRE: 32 22:08:24 -1476.372461 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850284 Iterations: 340 Function evaluations: 624 Current VFE: 0.850283882694 Energy of Supercell: -1480.1833265 Unrelaxed Cell Volume: 8387.41367057 Current Relaxed Cell Volume: 8385.00663601 Current Relaxation Volume: 2.40703456794 Current Cell: [[ 2.03158248e+01 0.00000000e+00 0.00000000e+00] [-3.03117859e-07 2.03158257e+01 0.00000000e+00] [-2.16593115e-07 2.20418527e-07 2.03158256e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:50 -1476.372676 0.0014 FIRE: 1 22:08:50 -1476.372677 0.0013 FIRE: 2 22:08:50 -1476.372680 0.0012 FIRE: 3 22:08:50 -1476.372683 0.0011 FIRE: 4 22:08:50 -1476.372687 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850273 Iterations: 138 Function evaluations: 318 Current VFE: 0.850272880351 Energy of Supercell: -1480.1833265 Unrelaxed Cell Volume: 8387.41367057 Current Relaxed Cell Volume: 8385.00289261 Current Relaxation Volume: 2.41077796164 Current Cell: [[ 2.03158221e+01 0.00000000e+00 0.00000000e+00] [-3.12161421e-07 2.03158223e+01 0.00000000e+00] [-2.13549562e-07 2.25939128e-07 2.03158225e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:04 -1476.372687 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850273 Iterations: 112 Function evaluations: 270 Step Time Energy fmax FIRE: 0 22:09:13 -1476.372687 0.0009 FIRE: 1 22:09:13 -1476.372688 0.0009 FIRE: 2 22:09:13 -1476.372690 0.0009 FIRE: 3 22:09:13 -1476.372692 0.0008 FIRE: 4 22:09:13 -1476.372695 0.0007 FIRE: 5 22:09:13 -1476.372699 0.0007 FIRE: 6 22:09:13 -1476.372702 0.0006 FIRE: 7 22:09:14 -1476.372706 0.0006 FIRE: 8 22:09:14 -1476.372710 0.0005 FIRE: 9 22:09:14 -1476.372714 0.0004 FIRE: 10 22:09:14 -1476.372718 0.0003 FIRE: 11 22:09:14 -1476.372721 0.0002 FIRE: 12 22:09:14 -1476.372722 0.0001 FIRE: 13 22:09:14 -1476.372721 0.0002 FIRE: 14 22:09:14 -1476.372721 0.0002 FIRE: 15 22:09:14 -1476.372721 0.0002 FIRE: 16 22:09:14 -1476.372721 0.0002 FIRE: 17 22:09:14 -1476.372721 0.0002 FIRE: 18 22:09:14 -1476.372721 0.0002 FIRE: 19 22:09:14 -1476.372721 0.0001 Optimization terminated successfully. Current function value: 0.850238 Iterations: 188 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.850238425198 Vacancy Formation Energy (unrelaxed): 0.85697980562 Unrelaxed Cell Volume: 8387.41367057 Relaxed Cell Volume: 8385.00289261 Relaxation Volume: 2.41077796164 Relaxed Cell Vector: [20.315810651125986, -3.214421730246891e-07, 20.315810293372, -2.1294659019704356e-07, 2.2482212371083354e-07, 20.315810477803566] Unrelaxed Cell Vector: [20.3177691251, 0.0, 20.3177691251, 0.0, 0.0, 20.3177691251] Relaxed Cell: [[ 2.03158107e+01 0.00000000e+00 0.00000000e+00] [-3.21442173e-07 2.03158103e+01 0.00000000e+00] [-2.12946590e-07 2.24822124e-07 2.03158105e+01]] Unrelaxed Cell: [[20.31776913 0. 0. ] [ 0. 20.31776913 0. ] [ 0. 0. 20.31776913]] Supercell Size: 6 Unrelaxed Cell: [[24.38132295 0. 0. ] [ 0. 24.38132295 0. ] [ 0. 0. 24.38132295]] Unrelaxed Cell Vector: [24.381322950119998, 0.0, 24.381322950119998, 0.0, 0.0, 24.381322950119998] Unrelaxed Cell Energy: -2557.75678819 Energy of Unrelaxed Cell With Vacancy: -2557.75678819 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:31 -2553.939442 0.0552 FIRE: 1 22:09:31 -2553.939855 0.0527 FIRE: 2 22:09:32 -2553.940616 0.0478 FIRE: 3 22:09:32 -2553.941605 0.0409 FIRE: 4 22:09:32 -2553.942673 0.0322 FIRE: 5 22:09:32 -2553.943668 0.0222 FIRE: 6 22:09:32 -2553.944464 0.0118 FIRE: 7 22:09:32 -2553.944993 0.0100 FIRE: 8 22:09:32 -2553.945272 0.0077 FIRE: 9 22:09:32 -2553.945312 0.0149 FIRE: 10 22:09:32 -2553.945330 0.0146 FIRE: 11 22:09:32 -2553.945363 0.0139 FIRE: 12 22:09:32 -2553.945410 0.0129 FIRE: 13 22:09:32 -2553.945468 0.0117 FIRE: 14 22:09:32 -2553.945532 0.0101 FIRE: 15 22:09:32 -2553.945597 0.0084 FIRE: 16 22:09:32 -2553.945661 0.0065 FIRE: 17 22:09:32 -2553.945725 0.0043 FIRE: 18 22:09:32 -2553.945782 0.0029 FIRE: 19 22:09:32 -2553.945827 0.0022 FIRE: 20 22:09:32 -2553.945856 0.0034 FIRE: 21 22:09:32 -2553.945871 0.0055 FIRE: 22 22:09:32 -2553.945880 0.0069 FIRE: 23 22:09:32 -2553.945893 0.0072 FIRE: 24 22:09:32 -2553.945916 0.0066 FIRE: 25 22:09:32 -2553.945948 0.0049 FIRE: 26 22:09:33 -2553.945978 0.0023 FIRE: 27 22:09:33 -2553.945994 0.0016 FIRE: 28 22:09:33 -2553.945996 0.0015 FIRE: 29 22:09:33 -2553.945999 0.0014 FIRE: 30 22:09:33 -2553.946004 0.0011 FIRE: 31 22:09:33 -2553.946010 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850286 Iterations: 350 Function evaluations: 651 Current VFE: 0.8502856994 Energy of Supercell: -2557.75678819 Unrelaxed Cell Volume: 14493.4508228 Current Relaxed Cell Volume: 14491.0297762 Current Relaxation Volume: 2.42104651462 Current Cell: [[ 2.43799653e+01 0.00000000e+00 0.00000000e+00] [-4.50311516e-07 2.43799656e+01 0.00000000e+00] [-5.30979630e-08 -5.46596409e-07 2.43799649e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:10:11 -2553.946136 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.850286 Iterations: 121 Function evaluations: 277 Step Time Energy fmax FIRE: 0 22:10:26 -2553.946136 0.0008 FIRE: 1 22:10:26 -2553.946137 0.0008 FIRE: 2 22:10:26 -2553.946139 0.0007 FIRE: 3 22:10:26 -2553.946142 0.0006 FIRE: 4 22:10:26 -2553.946145 0.0005 FIRE: 5 22:10:26 -2553.946148 0.0004 FIRE: 6 22:10:26 -2553.946151 0.0003 FIRE: 7 22:10:26 -2553.946152 0.0002 FIRE: 8 22:10:27 -2553.946153 0.0004 FIRE: 9 22:10:27 -2553.946154 0.0005 FIRE: 10 22:10:27 -2553.946154 0.0004 FIRE: 11 22:10:27 -2553.946154 0.0004 FIRE: 12 22:10:27 -2553.946154 0.0004 FIRE: 13 22:10:27 -2553.946154 0.0004 FIRE: 14 22:10:27 -2553.946154 0.0003 FIRE: 15 22:10:27 -2553.946154 0.0003 FIRE: 16 22:10:27 -2553.946154 0.0002 FIRE: 17 22:10:27 -2553.946155 0.0002 FIRE: 18 22:10:27 -2553.946155 0.0002 FIRE: 19 22:10:27 -2553.946155 0.0002 Optimization terminated successfully. Current function value: 0.850267 Iterations: 170 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.850266637222 Vacancy Formation Energy (unrelaxed): 0.856979805621 Unrelaxed Cell Volume: 14493.4508228 Relaxed Cell Volume: 14491.0297762 Relaxation Volume: 2.42104651462 Relaxed Cell Vector: [24.379963405015864, -4.614353524755579e-07, 24.379963917986238, -5.4393774072905136e-08, -5.334922596588034e-07, 24.37996359099541] Unrelaxed Cell Vector: [24.381322950119998, 0.0, 24.381322950119998, 0.0, 0.0, 24.381322950119998] Relaxed Cell: [[ 2.43799634e+01 0.00000000e+00 0.00000000e+00] [-4.61435352e-07 2.43799639e+01 0.00000000e+00] [-5.43937741e-08 -5.33492260e-07 2.43799636e+01]] Unrelaxed Cell: [[24.38132295 0. 0. ] [ 0. 24.38132295 0. ] [ 0. 0. 24.38132295]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8569798056189484, 0.8569798056198579, 0.85697980562054] Formation Energy By Size: [0.8501777342042942, 0.850238425198313, 0.850266637221921] Relaxation Volume By Size: [2.4182911427751606, 2.4107779616424523, 2.4210465146243223] [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: [0.85697981 0.85697981] Fitting Results: (array([ 8.56979806e-01, -1.19285848e-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 , -0.00795947]), 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: [2.41829114 2.41077796] Fitting Results: (array([2.40289528, 0.98533523]), 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: [0.85697981 0.85697981] Fitting Results: (array([ 8.56979806e-01, -2.02412523e-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: [2.41077796 2.42104651] Fitting Results: (array([ 2.43515167, -3.04671352]), 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: [0.85697981 0.85697981 0.85697981] Fitting Results: (array([ 8.56979806e-01, -1.40426250e-10]), array([2.39487371e-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: [0.85017773 0.85023843 0.85026664] Fitting Results: (array([ 0.85030355, -0.00806402]), array([5.86302259e-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: [2.41829114 2.41077796 2.42104651] Fitting Results: (array([ 2.417082 , -0.04000644]), array([5.63928033e-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: [0.85697981 0.85697981 0.85697981] Fitting Results: (array([ 8.56979806e-01, -5.62759220e-10, 1.46619170e-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: [0.85017773 0.85023843 0.85026664] Fitting Results: (array([ 0.85030805, -0.01015368, 0.00725455]), 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: [2.41829114 2.41077796 2.42104651] Fitting Results: (array([ 2.46121312, -20.53394928, 71.14776994]), 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: [0.85697981 0.85697981 0.85697981] Fitting Results: (array([ 8.56979806e-01, -3.63335867e-10, 2.83415764e-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: [0.85017773 0.85023843 0.85026664] Fitting Results: (array([ 0.85030727, -0.00916695, 0.01402308]), 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: [2.41829114 2.41077796 2.42104651] Fitting Results: (array([ 2.45362322, -10.85682034, 137.5290795 ]), 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: [0.85697981 0.85697981 0.85697981] Fitting Results: (array([ 8.56979806e-01, -2.97828782e-10, 7.55692963e-09]), 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, 0.03739081]), 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: [2.41829114 2.41077796 2.42104651] Fitting Results: (array([ 2.44873331, -7.67805205, 366.7042234 ]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.8569798056208118, 0.8569798056214774]) list([0.8569798056211044]) list([0.8569798056220144]) list([0.8569798056218582]) list([0.8569798056217567])] Formation Energy Fits By Size: [list([0.850302100995316, 0.8503053900016023]) list([0.8503035475365093]) list([0.8503080473444297]) list([0.850307273443649]) list([0.8503067748463539])] Relaxation Volume Fits By Size: [list([2.402895279798298, 2.435151669819199]) list([2.4170819954334584]) list([2.461213124008271]) list([2.453623218958541]) list([2.4487333077227342])] [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" 0.8569798056214774 "source-unit" "eV" "source-std-uncert-value" 1.9062178125750513e-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" 4.06355382502 "source-unit" "angstrom" } "host-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "host-c" { "source-value" 4.06355382502 "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" 2.9603666529993102 "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" 4.06355382502 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.06355382502 "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" 0.8503053900016023 "source-unit" "eV" "source-std-uncert-value" 1.9246508924993427e-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" 4.06355382502 "source-unit" "angstrom" } "host-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "host-c" { "source-value" 4.06355382502 "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" 2.9603666529993102 "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" 4.06355382502 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.06355382502 "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" 2.435151669819199 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02622711528278514 } "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" 4.06355382502 "source-unit" "angstrom" } "host-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "host-c" { "source-value" 4.06355382502 "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" ] } } ]