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: Mo bcc MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002 [3.167413122951984] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.83706561 0. 0. ] [ 0. 15.83706561 0. ] [ 0. 0. 15.83706561]] Unrelaxed Cell Vector: [15.83706561475992, 0.0, 15.83706561475992, 0.0, 0.0, 15.83706561475992] Unrelaxed Cell Energy: -1704.3444144444923 Energy of Unrelaxed Cell With Vacancy: -1704.3444144444923 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:42 -1694.498119* 0.2685 FIRE: 1 13:40:42 -1694.507692* 0.2438 FIRE: 2 13:40:42 -1694.523336* 0.1967 FIRE: 3 13:40:42 -1694.539538* 0.1320 FIRE: 4 13:40:42 -1694.551103* 0.0564 FIRE: 5 13:40:42 -1694.555416* 0.0414 FIRE: 6 13:40:42 -1694.555607* 0.0399 FIRE: 7 13:40:42 -1694.555964* 0.0370 FIRE: 8 13:40:42 -1694.556437* 0.0327 FIRE: 9 13:40:42 -1694.556964* 0.0274 FIRE: 10 13:40:42 -1694.557477* 0.0211 FIRE: 11 13:40:42 -1694.557913* 0.0142 FIRE: 12 13:40:42 -1694.558228* 0.0075 FIRE: 13 13:40:42 -1694.558413* 0.0088 FIRE: 14 13:40:42 -1694.558456* 0.0147 FIRE: 15 13:40:42 -1694.558462* 0.0145 FIRE: 16 13:40:42 -1694.558475* 0.0142 FIRE: 17 13:40:42 -1694.558493* 0.0137 FIRE: 18 13:40:42 -1694.558515* 0.0130 FIRE: 19 13:40:42 -1694.558541* 0.0121 FIRE: 20 13:40:42 -1694.558569* 0.0111 FIRE: 21 13:40:42 -1694.558598* 0.0100 FIRE: 22 13:40:42 -1694.558629* 0.0086 FIRE: 23 13:40:42 -1694.558661* 0.0070 FIRE: 24 13:40:43 -1694.558691* 0.0050 FIRE: 25 13:40:43 -1694.558716* 0.0031 FIRE: 26 13:40:43 -1694.558732* 0.0023 FIRE: 27 13:40:43 -1694.558738* 0.0035 FIRE: 28 13:40:43 -1694.558738* 0.0043 FIRE: 29 13:40:43 -1694.558739* 0.0042 FIRE: 30 13:40:43 -1694.558740* 0.0041 FIRE: 31 13:40:43 -1694.558742* 0.0039 FIRE: 32 13:40:43 -1694.558745* 0.0037 FIRE: 33 13:40:43 -1694.558748* 0.0034 FIRE: 34 13:40:43 -1694.558751* 0.0031 FIRE: 35 13:40:43 -1694.558754* 0.0028 FIRE: 36 13:40:43 -1694.558758* 0.0023 FIRE: 37 13:40:43 -1694.558761* 0.0018 FIRE: 38 13:40:43 -1694.558764* 0.0012 FIRE: 39 13:40:43 -1694.558766* 0.0006 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960215 Iterations: 293 Function evaluations: 557 Current VFE: 2.9602152610975736 Energy of Supercell: -1704.3444144444923 Unrelaxed Cell Volume: 3972.1363520833615 Current Relaxed Cell Volume: 3965.5379032824803 Current Relaxation Volume: 6.598448800881215 Current Cell: [[1.58282914e+01 0.00000000e+00 0.00000000e+00] [2.33984163e-05 1.58282909e+01 0.00000000e+00] [1.05154827e-04 1.83404833e-05 1.58282916e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:56 -1694.566822* 0.0059 FIRE: 1 13:40:56 -1694.566825* 0.0051 FIRE: 2 13:40:56 -1694.566831* 0.0036 FIRE: 3 13:40:56 -1694.566836* 0.0019 FIRE: 4 13:40:56 -1694.566839* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960197 Iterations: 200 Function evaluations: 405 Current VFE: 2.9601972924112943 Energy of Supercell: -1704.3444144444923 Unrelaxed Cell Volume: 3972.1363520833615 Current Relaxed Cell Volume: 3965.525663431391 Current Relaxation Volume: 6.610688651970577 Current Cell: [[1.58282752e+01 0.00000000e+00 0.00000000e+00] [3.63210360e-05 1.58282748e+01 0.00000000e+00] [4.96727861e-06 2.13564570e-05 1.58282751e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:04 -1694.566839* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960197 Iterations: 211 Function evaluations: 428 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:13 -1694.566840* 0.0009 FIRE: 1 13:41:13 -1694.566840* 0.0008 FIRE: 2 13:41:13 -1694.566841* 0.0007 FIRE: 3 13:41:13 -1694.566841* 0.0005 FIRE: 4 13:41:13 -1694.566842* 0.0005 FIRE: 5 13:41:13 -1694.566842* 0.0006 FIRE: 6 13:41:13 -1694.566842* 0.0005 FIRE: 7 13:41:13 -1694.566842* 0.0005 FIRE: 8 13:41:13 -1694.566842* 0.0004 FIRE: 9 13:41:13 -1694.566842* 0.0003 FIRE: 10 13:41:13 -1694.566842* 0.0003 FIRE: 11 13:41:13 -1694.566842* 0.0002 FIRE: 12 13:41:13 -1694.566842* 0.0001 FIRE: 13 13:41:13 -1694.566842* 0.0001 FIRE: 14 13:41:13 -1694.566842* 0.0001 FIRE: 15 13:41:13 -1694.566842* 0.0001 FIRE: 16 13:41:13 -1694.566842* 0.0001 FIRE: 17 13:41:13 -1694.566842* 0.0001 FIRE: 18 13:41:13 -1694.566842* 0.0001 FIRE: 19 13:41:13 -1694.566842* 0.0001 FIRE: 20 13:41:13 -1694.566842* 0.0001 Optimization terminated successfully. Current function value: 2.960195 Iterations: 267 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.960194684494354 Vacancy Formation Energy (unrelaxed): 3.0289179100768706 Unrelaxed Cell Volume: 3972.1363520833615 Relaxed Cell Volume: 3965.525663431391 Relaxation Volume: 6.610688651970577 Relaxed Cell Vector: [15.828272737298697, 5.967124528252773e-07, 15.828272986228594, 8.496529160553565e-06, 1.5594017289253807e-06, 15.828272580096138] Unrelaxed Cell Vector: [15.83706561475992, 0.0, 15.83706561475992, 0.0, 0.0, 15.83706561475992] Relaxed Cell: [[1.58282727e+01 0.00000000e+00 0.00000000e+00] [5.96712453e-07 1.58282730e+01 0.00000000e+00] [8.49652916e-06 1.55940173e-06 1.58282726e+01]] Unrelaxed Cell: [[15.83706561 0. 0. ] [ 0. 15.83706561 0. ] [ 0. 0. 15.83706561]] Supercell Size: 6 Unrelaxed Cell: [[19.00447874 0. 0. ] [ 0. 19.00447874 0. ] [ 0. 0. 19.00447874]] Unrelaxed Cell Vector: [19.004478737711903, 0.0, 19.004478737711903, 0.0, 0.0, 19.004478737711903] Unrelaxed Cell Energy: -2945.107148159597 Energy of Unrelaxed Cell With Vacancy: -2945.107148159597 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:24 -2935.260853* 0.2685 FIRE: 1 13:41:24 -2935.270426* 0.2438 FIRE: 2 13:41:24 -2935.286069* 0.1967 FIRE: 3 13:41:24 -2935.302278* 0.1320 FIRE: 4 13:41:24 -2935.313898* 0.0565 FIRE: 5 13:41:24 -2935.318482* 0.0492 FIRE: 6 13:41:24 -2935.317545* 0.0799 FIRE: 7 13:41:24 -2935.317922* 0.0774 FIRE: 8 13:41:24 -2935.318627* 0.0724 FIRE: 9 13:41:25 -2935.319572* 0.0652 FIRE: 10 13:41:25 -2935.320636* 0.0559 FIRE: 11 13:41:25 -2935.321687* 0.0450 FIRE: 12 13:41:25 -2935.322596* 0.0326 FIRE: 13 13:41:25 -2935.323260* 0.0194 FIRE: 14 13:41:25 -2935.323631* 0.0048 FIRE: 15 13:41:25 -2935.323618* 0.0149 FIRE: 16 13:41:25 -2935.323624* 0.0148 FIRE: 17 13:41:25 -2935.323636* 0.0144 FIRE: 18 13:41:25 -2935.323654* 0.0138 FIRE: 19 13:41:25 -2935.323676* 0.0131 FIRE: 20 13:41:25 -2935.323702* 0.0122 FIRE: 21 13:41:25 -2935.323730* 0.0112 FIRE: 22 13:41:25 -2935.323759* 0.0100 FIRE: 23 13:41:25 -2935.323792* 0.0086 FIRE: 24 13:41:25 -2935.323826* 0.0069 FIRE: 25 13:41:25 -2935.323859* 0.0049 FIRE: 26 13:41:25 -2935.323888* 0.0026 FIRE: 27 13:41:25 -2935.323909* 0.0017 FIRE: 28 13:41:25 -2935.323922* 0.0021 FIRE: 29 13:41:25 -2935.323927* 0.0041 FIRE: 30 13:41:25 -2935.323928* 0.0040 FIRE: 31 13:41:25 -2935.323929* 0.0039 FIRE: 32 13:41:25 -2935.323931* 0.0037 FIRE: 33 13:41:25 -2935.323934* 0.0035 FIRE: 34 13:41:25 -2935.323936* 0.0033 FIRE: 35 13:41:25 -2935.323940* 0.0029 FIRE: 36 13:41:25 -2935.323943* 0.0026 FIRE: 37 13:41:25 -2935.323946* 0.0021 FIRE: 38 13:41:25 -2935.323950* 0.0017 FIRE: 39 13:41:25 -2935.323954* 0.0013 FIRE: 40 13:41:25 -2935.323957* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961138 Iterations: 325 Function evaluations: 604 Current VFE: 2.961138451506031 Energy of Supercell: -2945.107148159597 Unrelaxed Cell Volume: 6863.851616400042 Current Relaxed Cell Volume: 6857.25033137035 Current Relaxation Volume: 6.601285029692008 Current Cell: [[1.89983837e+01 0.00000000e+00 0.00000000e+00] [3.91258596e-05 1.89983845e+01 0.00000000e+00] [4.97671487e-05 5.78087958e-05 1.89983847e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:46 -2935.328632* 0.0032 FIRE: 1 13:41:46 -2935.328634* 0.0027 FIRE: 2 13:41:46 -2935.328637* 0.0019 FIRE: 3 13:41:46 -2935.328641* 0.0011 FIRE: 4 13:41:46 -2935.328645* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961126 Iterations: 319 Function evaluations: 590 Current VFE: 2.9611258131740215 Energy of Supercell: -2945.107148159597 Unrelaxed Cell Volume: 6863.851616400042 Current Relaxed Cell Volume: 6857.243511244255 Current Relaxation Volume: 6.608105155786689 Current Cell: [[1.89983772e+01 0.00000000e+00 0.00000000e+00] [9.57207161e-08 1.89983766e+01 0.00000000e+00] [2.17995250e-07 2.12917787e-06 1.89983802e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:06 -2935.328645* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961126 Iterations: 120 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:16 -2935.328645* 0.0007 FIRE: 1 13:42:16 -2935.328645* 0.0006 FIRE: 2 13:42:16 -2935.328646* 0.0006 FIRE: 3 13:42:16 -2935.328647* 0.0005 FIRE: 4 13:42:16 -2935.328649* 0.0004 FIRE: 5 13:42:16 -2935.328650* 0.0005 FIRE: 6 13:42:16 -2935.328650* 0.0004 FIRE: 7 13:42:16 -2935.328651* 0.0001 FIRE: 8 13:42:16 -2935.328650* 0.0003 FIRE: 9 13:42:16 -2935.328650* 0.0002 FIRE: 10 13:42:16 -2935.328650* 0.0002 FIRE: 11 13:42:16 -2935.328650* 0.0002 FIRE: 12 13:42:16 -2935.328650* 0.0002 FIRE: 13 13:42:16 -2935.328650* 0.0001 FIRE: 14 13:42:16 -2935.328651* 0.0001 FIRE: 15 13:42:16 -2935.328651* 0.0001 FIRE: 16 13:42:16 -2935.328651* 0.0001 FIRE: 17 13:42:16 -2935.328651* 0.0001 FIRE: 18 13:42:16 -2935.328651* 0.0001 FIRE: 19 13:42:17 -2935.328651* 0.0000 FIRE: 20 13:42:17 -2935.328651* 0.0000 Optimization terminated successfully. Current function value: 2.961120 Iterations: 166 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.9611198902780416 Vacancy Formation Energy (unrelaxed): 3.0289179100732326 Unrelaxed Cell Volume: 6863.851616400042 Relaxed Cell Volume: 6857.243511244255 Relaxation Volume: 6.608105155786689 Relaxed Cell Vector: [18.99837591738578, 9.554229751819553e-08, 18.998375844553163, 2.2330056896503154e-07, 2.19574381371631e-06, 18.998376116092558] Unrelaxed Cell Vector: [19.004478737711903, 0.0, 19.004478737711903, 0.0, 0.0, 19.004478737711903] Relaxed Cell: [[1.89983759e+01 0.00000000e+00 0.00000000e+00] [9.55422975e-08 1.89983758e+01 0.00000000e+00] [2.23300569e-07 2.19574381e-06 1.89983761e+01]] Unrelaxed Cell: [[19.00447874 0. 0. ] [ 0. 19.00447874 0. ] [ 0. 0. 19.00447874]] Supercell Size: 7 Unrelaxed Cell: [[22.17189186 0. 0. ] [ 0. 22.17189186 0. ] [ 0. 0. 22.17189186]] Unrelaxed Cell Vector: [22.171891860663887, 0.0, 22.171891860663887, 0.0, 0.0, 22.171891860663887] Unrelaxed Cell Energy: -4676.721073233418 Energy of Unrelaxed Cell With Vacancy: -4676.721073233418 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:30 -4666.874778* 0.2685 FIRE: 1 13:42:30 -4666.884351* 0.2438 FIRE: 2 13:42:30 -4666.899994* 0.1967 FIRE: 3 13:42:31 -4666.916203* 0.1320 FIRE: 4 13:42:31 -4666.927824* 0.0565 FIRE: 5 13:42:31 -4666.932424* 0.0494 FIRE: 6 13:42:31 -4666.931571* 0.0799 FIRE: 7 13:42:31 -4666.931964* 0.0774 FIRE: 8 13:42:31 -4666.932702* 0.0724 FIRE: 9 13:42:31 -4666.933697* 0.0652 FIRE: 10 13:42:31 -4666.934831* 0.0559 FIRE: 11 13:42:31 -4666.935974* 0.0449 FIRE: 12 13:42:31 -4666.936996* 0.0326 FIRE: 13 13:42:31 -4666.937795* 0.0194 FIRE: 14 13:42:31 -4666.938340* 0.0091 FIRE: 15 13:42:31 -4666.938529* 0.0145 FIRE: 16 13:42:31 -4666.938537* 0.0143 FIRE: 17 13:42:31 -4666.938551* 0.0140 FIRE: 18 13:42:31 -4666.938573* 0.0135 FIRE: 19 13:42:31 -4666.938599* 0.0128 FIRE: 20 13:42:31 -4666.938631* 0.0120 FIRE: 21 13:42:31 -4666.938666* 0.0110 FIRE: 22 13:42:31 -4666.938703* 0.0099 FIRE: 23 13:42:32 -4666.938745* 0.0086 FIRE: 24 13:42:32 -4666.938791* 0.0070 FIRE: 25 13:42:32 -4666.938840* 0.0052 FIRE: 26 13:42:32 -4666.938888* 0.0032 FIRE: 27 13:42:32 -4666.938936* 0.0029 FIRE: 28 13:42:32 -4666.938981* 0.0037 FIRE: 29 13:42:32 -4666.939025* 0.0043 FIRE: 30 13:42:32 -4666.939070* 0.0044 FIRE: 31 13:42:32 -4666.939115* 0.0046 FIRE: 32 13:42:32 -4666.939155* 0.0041 FIRE: 33 13:42:32 -4666.939178* 0.0025 FIRE: 34 13:42:32 -4666.939171* 0.0017 FIRE: 35 13:42:32 -4666.939172* 0.0016 FIRE: 36 13:42:32 -4666.939173* 0.0015 FIRE: 37 13:42:32 -4666.939174* 0.0014 FIRE: 38 13:42:32 -4666.939176* 0.0012 FIRE: 39 13:42:32 -4666.939178* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961566 Iterations: 332 Function evaluations: 607 Current VFE: 2.9615659827304626 Energy of Supercell: -4676.721073233418 Unrelaxed Cell Volume: 10899.542150116735 Current Relaxed Cell Volume: 10892.934572081249 Current Relaxation Volume: 6.607578035485858 Current Cell: [[2.21674093e+01 0.00000000e+00 0.00000000e+00] [6.76126254e-05 2.21674115e+01 0.00000000e+00] [2.78843995e-05 9.68448150e-05 2.21674109e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:43:04 -4666.942130* 0.0019 FIRE: 1 13:43:04 -4666.942131* 0.0016 FIRE: 2 13:43:04 -4666.942133* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961563 Iterations: 192 Function evaluations: 411 Current VFE: 2.9615625797941902 Energy of Supercell: -4676.721073233418 Unrelaxed Cell Volume: 10899.542150116735 Current Relaxed Cell Volume: 10892.933228596805 Current Relaxation Volume: 6.608921519929936 Current Cell: [[2.21674093e+01 0.00000000e+00 0.00000000e+00] [7.05056217e-06 2.21674103e+01 0.00000000e+00] [5.07269617e-05 7.66031655e-06 2.21674094e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:43:26 -4666.942133* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961563 Iterations: 185 Function evaluations: 385 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:43:46 -4666.942133* 0.0009 FIRE: 1 13:43:46 -4666.942134* 0.0008 FIRE: 2 13:43:46 -4666.942135* 0.0004 FIRE: 3 13:43:46 -4666.942136* 0.0003 FIRE: 4 13:43:46 -4666.942136* 0.0004 FIRE: 5 13:43:46 -4666.942137* 0.0006 FIRE: 6 13:43:46 -4666.942138* 0.0007 FIRE: 7 13:43:46 -4666.942138* 0.0006 FIRE: 8 13:43:46 -4666.942138* 0.0004 FIRE: 9 13:43:46 -4666.942138* 0.0004 FIRE: 10 13:43:46 -4666.942138* 0.0004 FIRE: 11 13:43:46 -4666.942138* 0.0003 FIRE: 12 13:43:46 -4666.942138* 0.0003 FIRE: 13 13:43:46 -4666.942138* 0.0002 FIRE: 14 13:43:46 -4666.942138* 0.0002 FIRE: 15 13:43:46 -4666.942138* 0.0001 FIRE: 16 13:43:46 -4666.942138* 0.0001 FIRE: 17 13:43:46 -4666.942138* 0.0001 FIRE: 18 13:43:47 -4666.942138* 0.0001 FIRE: 19 13:43:47 -4666.942138* 0.0001 FIRE: 20 13:43:47 -4666.942138* 0.0001 Optimization terminated successfully. Current function value: 2.961557 Iterations: 212 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.961557363796601 Vacancy Formation Energy (unrelaxed): 3.0289179100773254 Unrelaxed Cell Volume: 10899.542150116735 Relaxed Cell Volume: 10892.933228596805 Relaxation Volume: 6.608921519929936 Relaxed Cell Vector: [22.167409546705066, 9.276085347638547e-06, 22.16740934363501, 2.697087377043159e-07, 8.203628543551194e-06, 22.167409998666095] Unrelaxed Cell Vector: [22.171891860663887, 0.0, 22.171891860663887, 0.0, 0.0, 22.171891860663887] Relaxed Cell: [[2.21674095e+01 0.00000000e+00 0.00000000e+00] [9.27608535e-06 2.21674093e+01 0.00000000e+00] [2.69708738e-07 8.20362854e-06 2.21674100e+01]] Unrelaxed Cell: [[22.17189186 0. 0. ] [ 0. 22.17189186 0. ] [ 0. 0. 22.17189186]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.0289179100768706, 3.0289179100732326, 3.0289179100773254] Formation Energy By Size: [2.960194684494354, 2.9611198902780416, 2.961557363796601] Relaxation Volume By Size: [6.610688651970577, 6.608105155786689, 6.608921519929936] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.02891791 3.02891791] Fitting Results: (array([3.02891791e+00, 1.07947135e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.96019468 2.96111989] Fitting Results: (array([ 2.96239078, -0.27451161]), 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: [6.61068865 6.60810516] Fitting Results: (array([6.6045564 , 0.76653183]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.02891791 3.02891791] Fitting Results: (array([ 3.02891791e+00, -2.38805170e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.96111989 2.96155736] Fitting Results: (array([ 2.96230141, -0.25520896]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.60810516 6.60892152] Fitting Results: (array([ 6.61030998, -0.47624241]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.02891791 3.02891791 3.02891791] Fitting Results: (array([3.02891791e+00, 7.30263297e-11]), array([9.9922942e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.96019468 2.96111989 2.96155736] Fitting Results: (array([ 2.96235072, -0.26890874]), array([3.09749346e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.61068865 6.60810516 6.60892152] Fitting Results: (array([6.60713572, 0.40579922]), array([1.2839888e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.02891791 3.02891791 3.02891791] Fitting Results: (array([ 3.02891791e+00, -2.09816426e-08, 8.97563456e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.96019468 2.96111989 2.96155736] Fitting Results: (array([ 2.96220773, -0.15168354, -0.49973268]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.61068865 6.60810516 6.60892152] Fitting Results: (array([ 6.61634197, -7.14158444, 32.17460125]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.02891791 3.02891791 3.02891791] Fitting Results: (array([ 3.02891791e+00, -1.08696823e-08, 2.10411887e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.96019468 2.96111989 2.96155736] Fitting Results: (array([ 2.96223343, -0.20798348, -1.17150154]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [6.61068865 6.60810516 6.60892152] Fitting Results: (array([ 6.61468681, -3.51679013, 75.42551464]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.02891791 3.02891791 3.02891791] Fitting Results: (array([ 3.02891791e+00, -7.53222369e-09, 6.81854757e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.96019468 2.96111989 2.96155736] Fitting Results: (array([ 2.96225017, -0.22656531, -3.79633446]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [6.61068865 6.60810516 6.60892152] Fitting Results: (array([ 6.61360906, -2.3204246 , 244.42177036]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[3.028917910068236, 3.0289179100842873], [3.0289179100754318], [3.028917910101112], [3.0289179100964962], [3.0289179100934907]] Formation Energy Fits By Size: [[2.9623907773435465, 2.962301413245489], [2.962350715635383], [2.9622077250781693], [2.9622334328143953], [2.962250172363577]] Relaxation Volume Fits By Size: [[6.6045563972923365, 6.610309981779869], [6.607135715247202], [6.616341965516799], [6.614686808294063], [6.613609055453917]] [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" 3.0289179100842873 "source-unit" "eV" "source-std-uncert-value" 5.215997589429968e-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" [ "bcc" ] } "host-a" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413122951984 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.817377657777922 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.167413122951984 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.962301413245489 "source-unit" "eV" "source-std-uncert-value" 9.383325277627167e-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" [ "bcc" ] } "host-a" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413122951984 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.817377657777922 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.167413122951984 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.610309981779869 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006032113376377436 } "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" [ "bcc" ] } "host-a" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413122951984 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413122951984 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } ]