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: Cu fcc SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000 [3.635521709918977] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.54208684 0. 0. ] [ 0. 14.54208684 0. ] [ 0. 0. 14.54208684]] Unrelaxed Cell Vector: [14.542086839675909, 0.0, 14.542086839675909, 0.0, 0.0, 14.542086839675909] Unrelaxed Cell Energy: -1049.8956229425758 Energy of Unrelaxed Cell With Vacancy: -1049.8956229425758 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:14 -1044.631265* 0.0914 FIRE: 1 19:11:14 -1044.632503* 0.0847 FIRE: 2 19:11:14 -1044.634687* 0.0719 FIRE: 3 19:11:14 -1044.637313* 0.0540 FIRE: 4 19:11:14 -1044.639810* 0.0378 FIRE: 5 19:11:14 -1044.641701* 0.0225 FIRE: 6 19:11:14 -1044.642752* 0.0139 FIRE: 7 19:11:14 -1044.643065* 0.0278 FIRE: 8 19:11:14 -1044.643100* 0.0272 FIRE: 9 19:11:14 -1044.643166* 0.0260 FIRE: 10 19:11:14 -1044.643259* 0.0243 FIRE: 11 19:11:14 -1044.643374* 0.0220 FIRE: 12 19:11:14 -1044.643502* 0.0193 FIRE: 13 19:11:14 -1044.643636* 0.0162 FIRE: 14 19:11:14 -1044.643767* 0.0128 FIRE: 15 19:11:15 -1044.643901* 0.0088 FIRE: 16 19:11:15 -1044.644027* 0.0054 FIRE: 17 19:11:15 -1044.644135* 0.0035 FIRE: 18 19:11:15 -1044.644216* 0.0053 FIRE: 19 19:11:15 -1044.644272* 0.0093 FIRE: 20 19:11:15 -1044.644315* 0.0119 FIRE: 21 19:11:15 -1044.644356* 0.0127 FIRE: 22 19:11:15 -1044.644398* 0.0113 FIRE: 23 19:11:15 -1044.644430* 0.0078 FIRE: 24 19:11:15 -1044.644428* 0.0026 FIRE: 25 19:11:15 -1044.644431* 0.0025 FIRE: 26 19:11:15 -1044.644437* 0.0025 FIRE: 27 19:11:15 -1044.644445* 0.0023 FIRE: 28 19:11:15 -1044.644454* 0.0021 FIRE: 29 19:11:15 -1044.644464* 0.0019 FIRE: 30 19:11:15 -1044.644473* 0.0016 FIRE: 31 19:11:15 -1044.644481* 0.0015 FIRE: 32 19:11:15 -1044.644488* 0.0013 FIRE: 33 19:11:15 -1044.644494* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.148831 Iterations: 549 Function evaluations: 942 Current VFE: 1.1488313920676774 Energy of Supercell: -1049.8956229425758 Unrelaxed Cell Volume: 3075.248400314297 Current Relaxed Cell Volume: 3072.420598342435 Current Relaxation Volume: 2.8278019718623 Current Cell: [[ 1.45376281e+01 0.00000000e+00 0.00000000e+00] [ 1.33745770e-07 1.45376281e+01 0.00000000e+00] [-3.89129065e-08 -5.49435353e-08 1.45376282e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:28 -1044.645637* 0.0011 FIRE: 1 19:12:28 -1044.645638* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.148830 Iterations: 120 Function evaluations: 286 Current VFE: 1.148830495376842 Energy of Supercell: -1049.8956229425758 Unrelaxed Cell Volume: 3075.248400314297 Current Relaxed Cell Volume: 3072.4202825689854 Current Relaxation Volume: 2.828117745311829 Current Cell: [[ 1.45376277e+01 0.00000000e+00 0.00000000e+00] [ 1.35318766e-07 1.45376277e+01 0.00000000e+00] [-3.85287429e-08 -5.63684686e-08 1.45376276e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:47 -1044.645638* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.148830 Iterations: 110 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:10 -1044.645638* 0.0010 FIRE: 1 19:13:10 -1044.645638* 0.0009 FIRE: 2 19:13:10 -1044.645640* 0.0007 FIRE: 3 19:13:10 -1044.645642* 0.0006 FIRE: 4 19:13:10 -1044.645644* 0.0005 FIRE: 5 19:13:10 -1044.645645* 0.0005 FIRE: 6 19:13:10 -1044.645647* 0.0004 FIRE: 7 19:13:10 -1044.645648* 0.0005 FIRE: 8 19:13:10 -1044.645648* 0.0006 FIRE: 9 19:13:10 -1044.645649* 0.0006 FIRE: 10 19:13:10 -1044.645649* 0.0005 FIRE: 11 19:13:10 -1044.645649* 0.0005 FIRE: 12 19:13:10 -1044.645649* 0.0005 FIRE: 13 19:13:10 -1044.645649* 0.0004 FIRE: 14 19:13:10 -1044.645649* 0.0004 FIRE: 15 19:13:10 -1044.645649* 0.0003 FIRE: 16 19:13:10 -1044.645649* 0.0003 FIRE: 17 19:13:10 -1044.645649* 0.0002 FIRE: 18 19:13:10 -1044.645649* 0.0001 FIRE: 19 19:13:10 -1044.645649* 0.0001 FIRE: 20 19:13:10 -1044.645649* 0.0001 Optimization terminated successfully. Current function value: 1.148819 Iterations: 150 Function evaluations: 387 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1488188875302967 Vacancy Formation Energy (unrelaxed): 1.1632026868303456 Unrelaxed Cell Volume: 3075.248400314297 Relaxed Cell Volume: 3072.4202825689854 Relaxation Volume: 2.828117745311829 Relaxed Cell Vector: [14.537627493306143, 1.3903580660684382e-07, 14.537627195592105, -3.844206704418514e-08, -5.604691733092875e-08, 14.537627525149166] Unrelaxed Cell Vector: [14.542086839675909, 0.0, 14.542086839675909, 0.0, 0.0, 14.542086839675909] Relaxed Cell: [[ 1.45376275e+01 0.00000000e+00 0.00000000e+00] [ 1.39035807e-07 1.45376272e+01 0.00000000e+00] [-3.84420670e-08 -5.60469173e-08 1.45376275e+01]] Unrelaxed Cell: [[14.54208684 0. 0. ] [ 0. 14.54208684 0. ] [ 0. 0. 14.54208684]] Supercell Size: 5 Unrelaxed Cell: [[18.17760855 0. 0. ] [ 0. 18.17760855 0. ] [ 0. 0. 18.17760855]] Unrelaxed Cell Vector: [18.177608549594886, 0.0, 18.177608549594886, 0.0, 0.0, 18.177608549594886] Unrelaxed Cell Energy: -2050.5773885597364 Energy of Unrelaxed Cell With Vacancy: -2050.5773885597364 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:40 -2045.313031* 0.0914 FIRE: 1 19:13:40 -2045.314269* 0.0847 FIRE: 2 19:13:40 -2045.316453* 0.0719 FIRE: 3 19:13:41 -2045.319079* 0.0540 FIRE: 4 19:13:41 -2045.321578* 0.0378 FIRE: 5 19:13:41 -2045.323470* 0.0225 FIRE: 6 19:13:41 -2045.324523* 0.0139 FIRE: 7 19:13:41 -2045.324838* 0.0278 FIRE: 8 19:13:41 -2045.324873* 0.0272 FIRE: 9 19:13:41 -2045.324940* 0.0260 FIRE: 10 19:13:41 -2045.325034* 0.0243 FIRE: 11 19:13:41 -2045.325150* 0.0220 FIRE: 12 19:13:41 -2045.325279* 0.0193 FIRE: 13 19:13:41 -2045.325415* 0.0162 FIRE: 14 19:13:41 -2045.325550* 0.0128 FIRE: 15 19:13:41 -2045.325688* 0.0088 FIRE: 16 19:13:41 -2045.325822* 0.0055 FIRE: 17 19:13:41 -2045.325939* 0.0036 FIRE: 18 19:13:41 -2045.326035* 0.0053 FIRE: 19 19:13:41 -2045.326112* 0.0093 FIRE: 20 19:13:41 -2045.326182* 0.0120 FIRE: 21 19:13:42 -2045.326258* 0.0129 FIRE: 22 19:13:42 -2045.326344* 0.0116 FIRE: 23 19:13:42 -2045.326428* 0.0082 FIRE: 24 19:13:42 -2045.326480* 0.0028 FIRE: 25 19:13:42 -2045.326472* 0.0030 FIRE: 26 19:13:42 -2045.326476* 0.0028 FIRE: 27 19:13:42 -2045.326482* 0.0025 FIRE: 28 19:13:42 -2045.326491* 0.0020 FIRE: 29 19:13:42 -2045.326501* 0.0017 FIRE: 30 19:13:42 -2045.326510* 0.0015 FIRE: 31 19:13:42 -2045.326518* 0.0012 FIRE: 32 19:13:42 -2045.326524* 0.0012 FIRE: 33 19:13:42 -2045.326528* 0.0013 FIRE: 34 19:13:42 -2045.326532* 0.0014 FIRE: 35 19:13:42 -2045.326534* 0.0014 FIRE: 36 19:13:42 -2045.326536* 0.0012 FIRE: 37 19:13:42 -2045.326537* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.149115 Iterations: 411 Function evaluations: 732 Current VFE: 1.1491152884043458 Energy of Supercell: -2050.5773885597364 Unrelaxed Cell Volume: 6006.344531863877 Current Relaxed Cell Volume: 6003.532625031186 Current Relaxation Volume: 2.811906832690511 Current Cell: [[ 1.81747715e+01 0.00000000e+00 0.00000000e+00] [-3.28588127e-08 1.81747715e+01 0.00000000e+00] [-3.71302451e-07 -1.27204791e-07 1.81747714e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:44 -2045.327118* 0.0012 FIRE: 1 19:15:45 -2045.327119* 0.0011 FIRE: 2 19:15:45 -2045.327121* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.149113 Iterations: 134 Function evaluations: 307 Current VFE: 1.1491132222161013 Energy of Supercell: -2050.5773885597364 Unrelaxed Cell Volume: 6006.344531863877 Current Relaxed Cell Volume: 6003.531733578281 Current Relaxation Volume: 2.812798285595818 Current Cell: [[ 1.81747706e+01 0.00000000e+00 0.00000000e+00] [-3.37144729e-08 1.81747706e+01 0.00000000e+00] [-3.76003363e-07 -1.26451527e-07 1.81747705e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:21 -2045.327121* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.149113 Iterations: 131 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:17:00 -2045.327121* 0.0010 FIRE: 1 19:17:00 -2045.327121* 0.0009 FIRE: 2 19:17:00 -2045.327122* 0.0008 FIRE: 3 19:17:00 -2045.327123* 0.0006 FIRE: 4 19:17:00 -2045.327124* 0.0004 FIRE: 5 19:17:00 -2045.327125* 0.0003 FIRE: 6 19:17:00 -2045.327125* 0.0003 FIRE: 7 19:17:00 -2045.327125* 0.0002 FIRE: 8 19:17:00 -2045.327125* 0.0003 FIRE: 9 19:17:00 -2045.327125* 0.0002 FIRE: 10 19:17:00 -2045.327125* 0.0002 FIRE: 11 19:17:01 -2045.327126* 0.0002 FIRE: 12 19:17:01 -2045.327126* 0.0002 FIRE: 13 19:17:01 -2045.327126* 0.0002 FIRE: 14 19:17:01 -2045.327126* 0.0001 FIRE: 15 19:17:01 -2045.327126* 0.0001 FIRE: 16 19:17:01 -2045.327126* 0.0001 FIRE: 17 19:17:01 -2045.327126* 0.0001 FIRE: 18 19:17:01 -2045.327126* 0.0001 FIRE: 19 19:17:01 -2045.327126* 0.0001 FIRE: 20 19:17:01 -2045.327126* 0.0001 Optimization terminated successfully. Current function value: 1.149108 Iterations: 179 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.149107947968787 Vacancy Formation Energy (unrelaxed): 1.1632026868301182 Unrelaxed Cell Volume: 6006.344531863877 Relaxed Cell Volume: 6003.531733578281 Relaxation Volume: 2.812798285595818 Relaxed Cell Vector: [18.174764423514, -3.356427688500618e-08, 18.17476418508913, -3.832751853787547e-07, -1.2899598393388542e-07, 18.1747641727137] Unrelaxed Cell Vector: [18.177608549594886, 0.0, 18.177608549594886, 0.0, 0.0, 18.177608549594886] Relaxed Cell: [[ 1.81747644e+01 0.00000000e+00 0.00000000e+00] [-3.35642769e-08 1.81747642e+01 0.00000000e+00] [-3.83275185e-07 -1.28995984e-07 1.81747642e+01]] Unrelaxed Cell: [[18.17760855 0. 0. ] [ 0. 18.17760855 0. ] [ 0. 0. 18.17760855]] Supercell Size: 6 Unrelaxed Cell: [[21.81313026 0. 0. ] [ 0. 21.81313026 0. ] [ 0. 0. 21.81313026]] Unrelaxed Cell Vector: [21.813130259513862, 0.0, 21.813130259513862, 0.0, 0.0, 21.813130259513862] Unrelaxed Cell Energy: -3543.3977274312438 Energy of Unrelaxed Cell With Vacancy: -3543.3977274312438 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:17:49 -3538.133370* 0.0914 FIRE: 1 19:17:49 -3538.134608* 0.0847 FIRE: 2 19:17:49 -3538.136792* 0.0719 FIRE: 3 19:17:49 -3538.139418* 0.0540 FIRE: 4 19:17:49 -3538.141916* 0.0378 FIRE: 5 19:17:50 -3538.143809* 0.0225 FIRE: 6 19:17:50 -3538.144862* 0.0139 FIRE: 7 19:17:50 -3538.145178* 0.0278 FIRE: 8 19:17:50 -3538.145212* 0.0272 FIRE: 9 19:17:50 -3538.145279* 0.0260 FIRE: 10 19:17:50 -3538.145373* 0.0243 FIRE: 11 19:17:50 -3538.145489* 0.0220 FIRE: 12 19:17:50 -3538.145619* 0.0193 FIRE: 13 19:17:50 -3538.145755* 0.0162 FIRE: 14 19:17:50 -3538.145890* 0.0128 FIRE: 15 19:17:50 -3538.146029* 0.0088 FIRE: 16 19:17:50 -3538.146162* 0.0055 FIRE: 17 19:17:51 -3538.146281* 0.0036 FIRE: 18 19:17:51 -3538.146379* 0.0053 FIRE: 19 19:17:51 -3538.146459* 0.0093 FIRE: 20 19:17:51 -3538.146534* 0.0120 FIRE: 21 19:17:51 -3538.146618* 0.0129 FIRE: 22 19:17:51 -3538.146715* 0.0117 FIRE: 23 19:17:51 -3538.146816* 0.0083 FIRE: 24 19:17:51 -3538.146892* 0.0030 FIRE: 25 19:17:52 -3538.146914* 0.0028 FIRE: 26 19:17:52 -3538.146918* 0.0027 FIRE: 27 19:17:52 -3538.146926* 0.0023 FIRE: 28 19:17:52 -3538.146936* 0.0019 FIRE: 29 19:17:52 -3538.146947* 0.0016 FIRE: 30 19:17:53 -3538.146958* 0.0014 FIRE: 31 19:17:53 -3538.146968* 0.0011 FIRE: 32 19:17:53 -3538.146977* 0.0011 FIRE: 33 19:17:53 -3538.146985* 0.0011 FIRE: 34 19:17:53 -3538.146992* 0.0014 FIRE: 35 19:17:53 -3538.146998* 0.0014 FIRE: 36 19:17:53 -3538.147003* 0.0012 FIRE: 37 19:17:54 -3538.147005* 0.0006 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.149231 Iterations: 376 Function evaluations: 680 Current VFE: 1.1492311288543533 Energy of Supercell: -3543.3977274312438 Unrelaxed Cell Volume: 10378.96335106077 Current Relaxed Cell Volume: 10376.156067978976 Current Relaxation Volume: 2.807283081792775 Current Cell: [[ 2.18111640e+01 0.00000000e+00 0.00000000e+00] [ 7.31278036e-07 2.18111626e+01 0.00000000e+00] [-4.70644540e-06 4.12247255e-06 2.18111637e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:19:58 -3538.147342* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.149231 Iterations: 173 Function evaluations: 369 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:21:03 -3538.147342* 0.0008 FIRE: 1 19:21:03 -3538.147342* 0.0008 FIRE: 2 19:21:03 -3538.147343* 0.0007 FIRE: 3 19:21:03 -3538.147344* 0.0006 FIRE: 4 19:21:03 -3538.147345* 0.0004 FIRE: 5 19:21:03 -3538.147346* 0.0003 FIRE: 6 19:21:03 -3538.147346* 0.0003 FIRE: 7 19:21:03 -3538.147346* 0.0003 FIRE: 8 19:21:04 -3538.147346* 0.0004 FIRE: 9 19:21:04 -3538.147347* 0.0003 FIRE: 10 19:21:04 -3538.147347* 0.0002 FIRE: 11 19:21:04 -3538.147347* 0.0003 FIRE: 12 19:21:04 -3538.147347* 0.0005 FIRE: 13 19:21:04 -3538.147347* 0.0004 FIRE: 14 19:21:04 -3538.147347* 0.0004 FIRE: 15 19:21:04 -3538.147348* 0.0003 FIRE: 16 19:21:05 -3538.147348* 0.0003 FIRE: 17 19:21:05 -3538.147348* 0.0002 FIRE: 18 19:21:05 -3538.147348* 0.0001 FIRE: 19 19:21:05 -3538.147348* 0.0001 FIRE: 20 19:21:05 -3538.147348* 0.0001 Optimization terminated successfully. Current function value: 1.149225 Iterations: 176 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1492247244009377 Vacancy Formation Energy (unrelaxed): 1.1632026868292087 Unrelaxed Cell Volume: 10378.96335106077 Relaxed Cell Volume: 10376.156067978976 Relaxation Volume: 2.807283081792775 Relaxed Cell Vector: [21.811157868293606, 7.496202480302472e-07, 21.811158115003167, -4.6552653020857695e-06, 4.157304466560326e-06, 21.811157924609894] Unrelaxed Cell Vector: [21.813130259513862, 0.0, 21.813130259513862, 0.0, 0.0, 21.813130259513862] Relaxed Cell: [[ 2.18111579e+01 0.00000000e+00 0.00000000e+00] [ 7.49620248e-07 2.18111581e+01 0.00000000e+00] [-4.65526530e-06 4.15730447e-06 2.18111579e+01]] Unrelaxed Cell: [[21.81313026 0. 0. ] [ 0. 21.81313026 0. ] [ 0. 0. 21.81313026]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1632026868303456, 1.1632026868301182, 1.1632026868292087] Formation Energy By Size: [1.1488188875302967, 1.149107947968787, 1.1492247244009377] Relaxation Volume By Size: [2.828117745311829, 2.812798285595818, 2.807283081792775] [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: [1.16320269 1.16320269] Fitting Results: (array([1.16320269e+00, 2.98163060e-11]), 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: [1.14881889 1.14910795] Fitting Results: (array([ 1.14941122, -0.03790957]), 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: [2.82811775 2.81279829] Fitting Results: (array([2.79672541, 2.00910947]), 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: [1.16320269 1.16320269] Fitting Results: (array([1.16320269e+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: [1.14910795 1.14922472] Fitting Results: (array([ 1.14938513, -0.03464795]), 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: [2.81279829 2.80728308] Fitting Results: (array([2.79970725, 1.63637915]), 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: [1.16320269 1.16320269 1.16320269] Fitting Results: (array([1.16320269e+00, 9.08730675e-11]), array([1.99818604e-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: [1.14881889 1.14910795 1.14922472] Fitting Results: (array([ 1.14939975, -0.03708014]), array([3.69009099e-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: [2.82811775 2.81279829 2.80728308] Fitting Results: (array([2.79803686, 1.91432492]), array([4.81905164e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.16320269 1.16320269 1.16320269] Fitting Results: (array([ 1.16320269e+00, 1.31079388e-09, -4.23513648e-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: [1.14881889 1.14910795 1.14922472] Fitting Results: (array([ 1.14936405, -0.02050214, -0.057553 ]), 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: [2.82811775 2.81279829 2.80728308] Fitting Results: (array([2.80211642, 0.01982553, 6.57703632]), 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: [1.16320269 1.16320269 1.16320269] Fitting Results: (array([ 1.16320269e+00, 7.34753877e-10, -8.18654503e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.14881889 1.14910795 1.14922472] Fitting Results: (array([ 1.14937019, -0.02833018, -0.11125031]), 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: [2.82811775 2.81279829 2.80728308] Fitting Results: (array([ 2.8014148, 0.9143979, 12.7134519]), 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: [1.16320269 1.16320269 1.16320269] Fitting Results: (array([ 1.16320269e+00, 5.45534758e-10, -2.18284064e-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: [1.14881889 1.14910795 1.14922472] Fitting Results: (array([ 1.14937415, -0.03090156, -0.29663515]), 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: [2.82811775 2.81279829 2.80728308] Fitting Results: (array([ 2.80096277, 1.20824933, 33.89884179]), 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: [[1.163202686829879, 1.1632026868279595], [1.1632026868290348], [1.1632026868264083], [1.1632026868268601], [1.1632026868271508]] Formation Energy Fits By Size: [[1.1494112244944152, 1.1493851315879586], [1.1493997485467422], [1.1493640499019462], [1.1493701895438082], [1.1493741451010282]] Relaxation Volume Fits By Size: [[2.796725409828199, 2.799707252392992], [2.7980368570331753], [2.8021164232069293], [2.8014147978258706], [2.8009627650518505]] [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" 1.1632026868279595 "source-unit" "eV" "source-std-uncert-value" 6.404453415598443e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "host-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "host-c" { "source-value" 3.635521709918977 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.101154777119438 "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" 3.635521709918977 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.635521709918977 "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" [ "Cu" ] } } { "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" 1.1493851315879586 "source-unit" "eV" "source-std-uncert-value" 2.2033032217105056e-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" 3.635521709918977 "source-unit" "angstrom" } "host-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "host-c" { "source-value" 3.635521709918977 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.101154777119438 "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" 3.635521709918977 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.635521709918977 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.799707252392992 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00814856355317332 } "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" 3.635521709918977 "source-unit" "angstrom" } "host-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "host-c" { "source-value" 3.635521709918977 "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" [ "Cu" ] } } ]