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 Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000 [3.167413115501404] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.83706558 0. 0. ] [ 0. 15.83706558 0. ] [ 0. 0. 15.83706558]] Unrelaxed Cell Vector: [15.837065577507019, 0.0, 15.837065577507019, 0.0, 0.0, 15.837065577507019] Unrelaxed Cell Energy: -1704.3444144446196 Energy of Unrelaxed Cell With Vacancy: -1704.3444144446196 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:29 -1694.498119* 0.2685 FIRE: 1 13:44:29 -1694.507692* 0.2438 FIRE: 2 13:44:29 -1694.523336* 0.1967 FIRE: 3 13:44:29 -1694.539538* 0.1320 FIRE: 4 13:44:29 -1694.551103* 0.0564 FIRE: 5 13:44:29 -1694.555416* 0.0414 FIRE: 6 13:44:30 -1694.555607* 0.0399 FIRE: 7 13:44:30 -1694.555964* 0.0370 FIRE: 8 13:44:30 -1694.556437* 0.0327 FIRE: 9 13:44:30 -1694.556964* 0.0274 FIRE: 10 13:44:30 -1694.557477* 0.0211 FIRE: 11 13:44:30 -1694.557913* 0.0142 FIRE: 12 13:44:30 -1694.558228* 0.0075 FIRE: 13 13:44:30 -1694.558413* 0.0088 FIRE: 14 13:44:31 -1694.558456* 0.0147 FIRE: 15 13:44:31 -1694.558462* 0.0145 FIRE: 16 13:44:31 -1694.558475* 0.0142 FIRE: 17 13:44:31 -1694.558493* 0.0137 FIRE: 18 13:44:31 -1694.558515* 0.0130 FIRE: 19 13:44:31 -1694.558541* 0.0121 FIRE: 20 13:44:31 -1694.558569* 0.0111 FIRE: 21 13:44:31 -1694.558598* 0.0100 FIRE: 22 13:44:31 -1694.558629* 0.0086 FIRE: 23 13:44:31 -1694.558661* 0.0070 FIRE: 24 13:44:31 -1694.558691* 0.0050 FIRE: 25 13:44:32 -1694.558716* 0.0031 FIRE: 26 13:44:32 -1694.558732* 0.0023 FIRE: 27 13:44:32 -1694.558738* 0.0035 FIRE: 28 13:44:32 -1694.558738* 0.0043 FIRE: 29 13:44:32 -1694.558739* 0.0042 FIRE: 30 13:44:32 -1694.558740* 0.0041 FIRE: 31 13:44:32 -1694.558742* 0.0039 FIRE: 32 13:44:32 -1694.558745* 0.0037 FIRE: 33 13:44:32 -1694.558748* 0.0034 FIRE: 34 13:44:32 -1694.558751* 0.0031 FIRE: 35 13:44:32 -1694.558754* 0.0028 FIRE: 36 13:44:32 -1694.558758* 0.0023 FIRE: 37 13:44:32 -1694.558761* 0.0018 FIRE: 38 13:44:32 -1694.558764* 0.0012 FIRE: 39 13:44:32 -1694.558766* 0.0006 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960215 Iterations: 402 Function evaluations: 716 Current VFE: 2.9602152575080254 Energy of Supercell: -1704.3444144446196 Unrelaxed Cell Volume: 3972.136324052862 Current Relaxed Cell Volume: 3965.5380253908543 Current Relaxation Volume: 6.598298662007892 Current Cell: [[ 1.58282914e+01 0.00000000e+00 0.00000000e+00] [-5.55065337e-08 1.58282913e+01 0.00000000e+00] [ 9.58414470e-06 1.05294485e-04 1.58282918e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:22 -1694.566822* 0.0059 FIRE: 1 13:45:22 -1694.566825* 0.0051 FIRE: 2 13:45:22 -1694.566831* 0.0036 FIRE: 3 13:45:22 -1694.566836* 0.0019 FIRE: 4 13:45:22 -1694.566839* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960197 Iterations: 184 Function evaluations: 393 Current VFE: 2.9601972851717164 Energy of Supercell: -1704.3444144446196 Unrelaxed Cell Volume: 3972.136324052862 Current Relaxed Cell Volume: 3965.525753784699 Current Relaxation Volume: 6.610570268162974 Current Cell: [[ 1.58282751e+01 0.00000000e+00 0.00000000e+00] [-7.18069612e-08 1.58282751e+01 0.00000000e+00] [ 1.51491059e-05 6.20237164e-07 1.58282753e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:46 -1694.566840* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960197 Iterations: 167 Function evaluations: 360 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:08 -1694.566840* 0.0009 FIRE: 1 13:46:08 -1694.566840* 0.0008 FIRE: 2 13:46:08 -1694.566841* 0.0007 FIRE: 3 13:46:08 -1694.566841* 0.0005 FIRE: 4 13:46:09 -1694.566842* 0.0005 FIRE: 5 13:46:09 -1694.566842* 0.0006 FIRE: 6 13:46:09 -1694.566842* 0.0005 FIRE: 7 13:46:09 -1694.566842* 0.0005 FIRE: 8 13:46:09 -1694.566842* 0.0004 FIRE: 9 13:46:09 -1694.566842* 0.0003 FIRE: 10 13:46:09 -1694.566842* 0.0003 FIRE: 11 13:46:09 -1694.566842* 0.0002 FIRE: 12 13:46:09 -1694.566842* 0.0001 FIRE: 13 13:46:09 -1694.566842* 0.0001 FIRE: 14 13:46:09 -1694.566842* 0.0001 FIRE: 15 13:46:09 -1694.566842* 0.0001 FIRE: 16 13:46:09 -1694.566842* 0.0001 FIRE: 17 13:46:09 -1694.566842* 0.0001 FIRE: 18 13:46:09 -1694.566842* 0.0001 FIRE: 19 13:46:09 -1694.566842* 0.0001 FIRE: 20 13:46:10 -1694.566842* 0.0001 Optimization terminated successfully. Current function value: 2.960195 Iterations: 242 Function evaluations: 526 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.9601946842665257 Vacancy Formation Energy (unrelaxed): 3.0289178507512133 Unrelaxed Cell Volume: 3972.136324052862 Relaxed Cell Volume: 3965.525753784699 Relaxation Volume: 6.610570268162974 Relaxed Cell Vector: [15.828272636220476, -1.0422898404489364e-07, 15.828272640253939, -7.760142546705916e-07, 8.348999167799139e-07, 15.82827280515972] Unrelaxed Cell Vector: [15.837065577507019, 0.0, 15.837065577507019, 0.0, 0.0, 15.837065577507019] Relaxed Cell: [[ 1.58282726e+01 0.00000000e+00 0.00000000e+00] [-1.04228984e-07 1.58282726e+01 0.00000000e+00] [-7.76014255e-07 8.34899917e-07 1.58282728e+01]] Unrelaxed Cell: [[15.83706558 0. 0. ] [ 0. 15.83706558 0. ] [ 0. 0. 15.83706558]] Supercell Size: 6 Unrelaxed Cell: [[19.00447869 0. 0. ] [ 0. 19.00447869 0. ] [ 0. 0. 19.00447869]] Unrelaxed Cell Vector: [19.004478693008423, 0.0, 19.004478693008423, 0.0, 0.0, 19.004478693008423] Unrelaxed Cell Energy: -2945.1071481600716 Energy of Unrelaxed Cell With Vacancy: -2945.1071481600716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:39 -2935.260853* 0.2685 FIRE: 1 13:46:39 -2935.270426* 0.2438 FIRE: 2 13:46:39 -2935.286069* 0.1967 FIRE: 3 13:46:40 -2935.302278* 0.1320 FIRE: 4 13:46:40 -2935.313898* 0.0565 FIRE: 5 13:46:40 -2935.318483* 0.0492 FIRE: 6 13:46:40 -2935.317545* 0.0799 FIRE: 7 13:46:40 -2935.317922* 0.0774 FIRE: 8 13:46:40 -2935.318627* 0.0724 FIRE: 9 13:46:40 -2935.319572* 0.0652 FIRE: 10 13:46:40 -2935.320636* 0.0559 FIRE: 11 13:46:40 -2935.321687* 0.0450 FIRE: 12 13:46:40 -2935.322597* 0.0326 FIRE: 13 13:46:40 -2935.323260* 0.0194 FIRE: 14 13:46:40 -2935.323631* 0.0048 FIRE: 15 13:46:40 -2935.323618* 0.0149 FIRE: 16 13:46:40 -2935.323624* 0.0148 FIRE: 17 13:46:40 -2935.323636* 0.0144 FIRE: 18 13:46:40 -2935.323654* 0.0138 FIRE: 19 13:46:40 -2935.323676* 0.0131 FIRE: 20 13:46:40 -2935.323702* 0.0122 FIRE: 21 13:46:40 -2935.323730* 0.0112 FIRE: 22 13:46:40 -2935.323760* 0.0100 FIRE: 23 13:46:40 -2935.323792* 0.0086 FIRE: 24 13:46:40 -2935.323826* 0.0069 FIRE: 25 13:46:40 -2935.323859* 0.0049 FIRE: 26 13:46:40 -2935.323888* 0.0026 FIRE: 27 13:46:40 -2935.323910* 0.0017 FIRE: 28 13:46:40 -2935.323922* 0.0021 FIRE: 29 13:46:40 -2935.323927* 0.0041 FIRE: 30 13:46:40 -2935.323928* 0.0040 FIRE: 31 13:46:41 -2935.323929* 0.0039 FIRE: 32 13:46:41 -2935.323931* 0.0037 FIRE: 33 13:46:41 -2935.323934* 0.0035 FIRE: 34 13:46:41 -2935.323937* 0.0033 FIRE: 35 13:46:41 -2935.323940* 0.0029 FIRE: 36 13:46:41 -2935.323943* 0.0026 FIRE: 37 13:46:41 -2935.323946* 0.0021 FIRE: 38 13:46:41 -2935.323950* 0.0017 FIRE: 39 13:46:41 -2935.323954* 0.0013 FIRE: 40 13:46:41 -2935.323957* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961138 Iterations: 307 Function evaluations: 582 Current VFE: 2.961138458543701 Energy of Supercell: -2945.1071481600716 Unrelaxed Cell Volume: 6863.851567963351 Current Relaxed Cell Volume: 6857.249992573903 Current Relaxation Volume: 6.601575389448044 Current Cell: [[1.89983838e+01 0.00000000e+00 0.00000000e+00] [4.19360122e-05 1.89983833e+01 0.00000000e+00] [5.82099101e-05 5.81022626e-05 1.89983848e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:11 -2935.328632* 0.0032 FIRE: 1 13:47:11 -2935.328634* 0.0027 FIRE: 2 13:47:11 -2935.328637* 0.0019 FIRE: 3 13:47:11 -2935.328641* 0.0011 FIRE: 4 13:47:11 -2935.328645* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961126 Iterations: 313 Function evaluations: 586 Current VFE: 2.961125813440958 Energy of Supercell: -2945.1071481600716 Unrelaxed Cell Volume: 6863.851567963351 Current Relaxed Cell Volume: 6857.243841491819 Current Relaxation Volume: 6.60772647153226 Current Cell: [[ 1.89983779e+01 0.00000000e+00 0.00000000e+00] [ 1.00791010e-06 1.89983786e+01 0.00000000e+00] [ 8.18931318e-08 -1.10791002e-06 1.89983783e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:42 -2935.328645* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961126 Iterations: 132 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:01 -2935.328645* 0.0007 FIRE: 1 13:48:01 -2935.328645* 0.0006 FIRE: 2 13:48:01 -2935.328646* 0.0006 FIRE: 3 13:48:01 -2935.328647* 0.0005 FIRE: 4 13:48:01 -2935.328649* 0.0004 FIRE: 5 13:48:01 -2935.328650* 0.0005 FIRE: 6 13:48:01 -2935.328650* 0.0004 FIRE: 7 13:48:01 -2935.328651* 0.0001 FIRE: 8 13:48:01 -2935.328650* 0.0003 FIRE: 9 13:48:01 -2935.328650* 0.0002 FIRE: 10 13:48:01 -2935.328650* 0.0002 FIRE: 11 13:48:01 -2935.328650* 0.0002 FIRE: 12 13:48:01 -2935.328650* 0.0002 FIRE: 13 13:48:01 -2935.328650* 0.0001 FIRE: 14 13:48:01 -2935.328651* 0.0001 FIRE: 15 13:48:01 -2935.328651* 0.0001 FIRE: 16 13:48:01 -2935.328651* 0.0001 FIRE: 17 13:48:01 -2935.328651* 0.0001 FIRE: 18 13:48:01 -2935.328651* 0.0001 FIRE: 19 13:48:02 -2935.328651* 0.0000 FIRE: 20 13:48:02 -2935.328651* 0.0000 Optimization terminated successfully. Current function value: 2.961120 Iterations: 186 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.961119890745522 Vacancy Formation Energy (unrelaxed): 3.0289178507482575 Unrelaxed Cell Volume: 6863.851567963351 Relaxed Cell Volume: 6857.243841491819 Relaxation Volume: 6.60772647153226 Relaxed Cell Vector: [18.998375886294426, 1.0376696211458562e-06, 18.998376423298637, 8.093674409589305e-08, -1.1146603289147238e-06, 18.99837652439559] Unrelaxed Cell Vector: [19.004478693008423, 0.0, 19.004478693008423, 0.0, 0.0, 19.004478693008423] Relaxed Cell: [[ 1.89983759e+01 0.00000000e+00 0.00000000e+00] [ 1.03766962e-06 1.89983764e+01 0.00000000e+00] [ 8.09367441e-08 -1.11466033e-06 1.89983765e+01]] Unrelaxed Cell: [[19.00447869 0. 0. ] [ 0. 19.00447869 0. ] [ 0. 0. 19.00447869]] Supercell Size: 7 Unrelaxed Cell: [[22.17189181 0. 0. ] [ 0. 22.17189181 0. ] [ 0. 0. 22.17189181]] Unrelaxed Cell Vector: [22.171891808509827, 0.0, 22.171891808509827, 0.0, 0.0, 22.171891808509827] Unrelaxed Cell Energy: -4676.721073236267 Energy of Unrelaxed Cell With Vacancy: -4676.721073236267 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:20 -4666.874778* 0.2685 FIRE: 1 13:48:20 -4666.884351* 0.2438 FIRE: 2 13:48:20 -4666.899995* 0.1967 FIRE: 3 13:48:20 -4666.916203* 0.1320 FIRE: 4 13:48:20 -4666.927824* 0.0565 FIRE: 5 13:48:20 -4666.932424* 0.0494 FIRE: 6 13:48:20 -4666.931571* 0.0799 FIRE: 7 13:48:20 -4666.931964* 0.0774 FIRE: 8 13:48:20 -4666.932702* 0.0724 FIRE: 9 13:48:20 -4666.933697* 0.0652 FIRE: 10 13:48:20 -4666.934832* 0.0559 FIRE: 11 13:48:20 -4666.935974* 0.0449 FIRE: 12 13:48:20 -4666.936996* 0.0326 FIRE: 13 13:48:20 -4666.937795* 0.0194 FIRE: 14 13:48:20 -4666.938340* 0.0091 FIRE: 15 13:48:20 -4666.938529* 0.0145 FIRE: 16 13:48:20 -4666.938537* 0.0143 FIRE: 17 13:48:20 -4666.938552* 0.0140 FIRE: 18 13:48:21 -4666.938573* 0.0135 FIRE: 19 13:48:21 -4666.938600* 0.0128 FIRE: 20 13:48:21 -4666.938631* 0.0120 FIRE: 21 13:48:21 -4666.938666* 0.0110 FIRE: 22 13:48:21 -4666.938703* 0.0099 FIRE: 23 13:48:21 -4666.938745* 0.0086 FIRE: 24 13:48:21 -4666.938791* 0.0070 FIRE: 25 13:48:21 -4666.938840* 0.0052 FIRE: 26 13:48:21 -4666.938888* 0.0032 FIRE: 27 13:48:21 -4666.938936* 0.0029 FIRE: 28 13:48:21 -4666.938981* 0.0037 FIRE: 29 13:48:21 -4666.939025* 0.0043 FIRE: 30 13:48:21 -4666.939070* 0.0044 FIRE: 31 13:48:21 -4666.939115* 0.0046 FIRE: 32 13:48:21 -4666.939155* 0.0041 FIRE: 33 13:48:21 -4666.939178* 0.0025 FIRE: 34 13:48:21 -4666.939171* 0.0017 FIRE: 35 13:48:21 -4666.939172* 0.0016 FIRE: 36 13:48:22 -4666.939173* 0.0015 FIRE: 37 13:48:22 -4666.939174* 0.0014 FIRE: 38 13:48:22 -4666.939176* 0.0012 FIRE: 39 13:48:22 -4666.939178* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961566 Iterations: 256 Function evaluations: 507 Current VFE: 2.9615659576356848 Energy of Supercell: -4676.721073236267 Unrelaxed Cell Volume: 10899.542073201064 Current Relaxed Cell Volume: 10892.934749659627 Current Relaxation Volume: 6.6073235414369265 Current Cell: [[2.21674105e+01 0.00000000e+00 0.00000000e+00] [4.14108778e-05 2.21674105e+01 0.00000000e+00] [4.96561141e-05 7.94504929e-05 2.21674110e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:54 -4666.942130* 0.0019 FIRE: 1 13:48:54 -4666.942131* 0.0016 FIRE: 2 13:48:54 -4666.942133* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961563 Iterations: 264 Function evaluations: 509 Current VFE: 2.961562565080385 Energy of Supercell: -4676.721073236267 Unrelaxed Cell Volume: 10899.542073201064 Current Relaxed Cell Volume: 10892.932635928326 Current Relaxation Volume: 6.6094372727384325 Current Cell: [[ 2.21674102e+01 0.00000000e+00 0.00000000e+00] [ 1.22124543e-07 2.21674093e+01 0.00000000e+00] [-9.10990315e-07 -6.68311320e-07 2.21674083e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:34 -4666.942133* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961563 Iterations: 117 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:52 -4666.942133* 0.0009 FIRE: 1 13:49:52 -4666.942134* 0.0008 FIRE: 2 13:49:52 -4666.942135* 0.0004 FIRE: 3 13:49:52 -4666.942136* 0.0003 FIRE: 4 13:49:52 -4666.942136* 0.0004 FIRE: 5 13:49:52 -4666.942137* 0.0006 FIRE: 6 13:49:52 -4666.942138* 0.0007 FIRE: 7 13:49:52 -4666.942138* 0.0006 FIRE: 8 13:49:52 -4666.942138* 0.0004 FIRE: 9 13:49:52 -4666.942138* 0.0004 FIRE: 10 13:49:52 -4666.942138* 0.0004 FIRE: 11 13:49:52 -4666.942138* 0.0003 FIRE: 12 13:49:52 -4666.942138* 0.0003 FIRE: 13 13:49:52 -4666.942138* 0.0002 FIRE: 14 13:49:52 -4666.942138* 0.0002 FIRE: 15 13:49:52 -4666.942138* 0.0001 FIRE: 16 13:49:52 -4666.942138* 0.0001 FIRE: 17 13:49:52 -4666.942138* 0.0001 FIRE: 18 13:49:53 -4666.942138* 0.0001 FIRE: 19 13:49:53 -4666.942138* 0.0001 FIRE: 20 13:49:53 -4666.942138* 0.0001 Optimization terminated successfully. Current function value: 2.961557 Iterations: 173 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.961557365639237 Vacancy Formation Energy (unrelaxed): 3.028917850749167 Unrelaxed Cell Volume: 10899.542073201064 Relaxed Cell Volume: 10892.932635928326 Relaxation Volume: 6.6094372727384325 Relaxed Cell Vector: [22.167409610969425, 1.2423565888299e-07, 22.167409445498414, -9.37001322960331e-07, -6.56372093058944e-07, 22.16741008849545] Unrelaxed Cell Vector: [22.171891808509827, 0.0, 22.171891808509827, 0.0, 0.0, 22.171891808509827] Relaxed Cell: [[ 2.21674096e+01 0.00000000e+00 0.00000000e+00] [ 1.24235659e-07 2.21674094e+01 0.00000000e+00] [-9.37001323e-07 -6.56372093e-07 2.21674101e+01]] Unrelaxed Cell: [[22.17189181 0. 0. ] [ 0. 22.17189181 0. ] [ 0. 0. 22.17189181]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.0289178507512133, 3.0289178507482575, 3.028917850749167] Formation Energy By Size: [2.9601946842665257, 2.961119890745522, 2.961557365639237] Relaxation Volume By Size: [6.610570268162974, 6.60772647153226, 6.6094372727384325] [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: [3.02891785 3.02891785] Fitting Results: (array([3.02891785e+00, 8.77105412e-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: [2.96019468 2.96111989] Fitting Results: (array([ 2.96239078, -0.27451181]), 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: [6.61057027 6.60772647] Fitting Results: (array([6.60382016, 0.84376384]), 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: [3.02891785 3.02891785] Fitting Results: (array([ 3.02891785e+00, -5.30515321e-10]), 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 2.96155737] Fitting Results: (array([ 2.96230142, -0.25520976]), 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: [6.60772647 6.60943727] Fitting Results: (array([ 6.61234698, -0.99803023]), 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: [3.02891785 3.02891785 3.02891785] Fitting Results: (array([3.02891785e+00, 4.68500426e-10]), array([1.64731633e-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 2.96155737] Fitting Results: (array([ 2.96235072, -0.26890912]), array([3.0973022e-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: [6.61057027 6.60772647 6.60943727] Fitting Results: (array([6.60764271, 0.30915734]), array([2.82006347e-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: [3.02891785 3.02891785 3.02891785] Fitting Results: (array([ 3.02891785e+00, -8.08028296e-09, 3.64435821e-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 2.96155737] Fitting Results: (array([ 2.96220773, -0.15168753, -0.49971726]), 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: [6.61057027 6.60772647 6.60943727] Fitting Results: (array([ 6.62128639, -10.87608124, 47.68282721]), 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: [3.02891785 3.02891785 3.02891785] Fitting Results: (array([ 3.02891785e+00, -3.97454475e-09, 8.54331003e-08]), 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 2.96155737] Fitting Results: (array([ 2.96223344, -0.20798574, -1.17146537]), 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: [6.61057027 6.60772647 6.60943727] Fitting Results: (array([ 6.61883345, -5.50412838, 111.78077246]), 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: [3.02891785 3.02891785 3.02891785] Fitting Results: (array([ 3.02891785e+00, -2.61944340e-09, 2.76852067e-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 2.96155737] Fitting Results: (array([ 2.96225018, -0.22656699, -3.79621726]), 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: [6.61057027 6.60772647 6.60943727] Fitting Results: (array([ 6.61723622, -3.73111214, 362.2335814 ]), 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: [[3.028917850744197, 3.0289178507507137], [3.0289178507471193], [3.028917850757545], [3.0289178507556715], [3.0289178507544516]] Formation Energy Fits By Size: [[2.9623907787661206, 2.962301417426974], [2.9623507182947693], [2.962207732152058], [2.962233439094617], [2.962250178127003]] Relaxation Volume Fits By Size: [[6.603820157479082, 6.61234698187649], [6.607642712151545], [6.621286394551191], [6.618833448041246], [6.617236216049319]] [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" 3.0289178507507137 "source-unit" "eV" "source-std-uncert-value" 5.199441147856245e-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" 3.167413115501404 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413115501404 "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" 6.817377657777905 "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" 3.167413115501404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.167413115501404 "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" 2.962301417426974 "source-unit" "eV" "source-std-uncert-value" 9.382944593433763e-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" 3.167413115501404 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413115501404 "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" 6.817377657777905 "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" 3.167413115501404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.167413115501404 "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" 6.61234698187649 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008965154778892138 } "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" 3.167413115501404 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413115501404 "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" ] } } ]