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: Be hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [1.8673261495385212, 3.049391600766358] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 9.33663075 0. 0. ] [-4.66831537 8.08575941 0. ] [ 0. 0. 15.246958 ]] Unrelaxed Cell Vector: [9.336630747692606, -4.668315373846303, 8.085759413256694, 0.0, 0.0, 15.24695800383179] Unrelaxed Cell Energy: -1192.732550076611 Energy of Unrelaxed Cell With Vacancy: -1192.732550076611 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:39:17 -1183.190690* 0.7904 FIRE: 1 14:39:17 -1183.240961* 0.2077 FIRE: 2 14:39:18 -1183.230552* 0.4805 FIRE: 3 14:39:18 -1183.239765* 0.3638 FIRE: 4 14:39:19 -1183.249588* 0.1629 FIRE: 5 14:39:19 -1183.251257* 0.0852 FIRE: 6 14:39:20 -1183.251431* 0.0795 FIRE: 7 14:39:20 -1183.251728* 0.0687 FIRE: 8 14:39:20 -1183.252069* 0.0534 FIRE: 9 14:39:20 -1183.252359* 0.0348 FIRE: 10 14:39:20 -1183.252525* 0.0142 FIRE: 11 14:39:21 -1183.252540* 0.0193 FIRE: 12 14:39:21 -1183.252542* 0.0189 FIRE: 13 14:39:21 -1183.252547* 0.0183 FIRE: 14 14:39:22 -1183.252553* 0.0173 FIRE: 15 14:39:22 -1183.252560* 0.0160 FIRE: 16 14:39:23 -1183.252569* 0.0145 FIRE: 17 14:39:23 -1183.252579* 0.0127 FIRE: 18 14:39:24 -1183.252588* 0.0107 FIRE: 19 14:39:24 -1183.252598* 0.0089 FIRE: 20 14:39:25 -1183.252609* 0.0075 FIRE: 21 14:39:25 -1183.252619* 0.0066 FIRE: 22 14:39:26 -1183.252628* 0.0062 FIRE: 23 14:39:26 -1183.252636* 0.0065 FIRE: 24 14:39:26 -1183.252644* 0.0071 FIRE: 25 14:39:27 -1183.252654* 0.0083 FIRE: 26 14:39:28 -1183.252665* 0.0087 FIRE: 27 14:39:28 -1183.252678* 0.0080 FIRE: 28 14:39:29 -1183.252691* 0.0061 FIRE: 29 14:39:29 -1183.252698* 0.0031 FIRE: 30 14:39:30 -1183.252700* 0.0044 FIRE: 31 14:39:30 -1183.252700* 0.0042 FIRE: 32 14:39:31 -1183.252701* 0.0038 FIRE: 33 14:39:31 -1183.252702* 0.0032 FIRE: 34 14:39:32 -1183.252703* 0.0025 FIRE: 35 14:39:33 -1183.252704* 0.0019 FIRE: 36 14:39:33 -1183.252704* 0.0013 FIRE: 37 14:39:34 -1183.252705* 0.0016 FIRE: 38 14:39:34 -1183.252705* 0.0018 FIRE: 39 14:39:34 -1183.252705* 0.0017 FIRE: 40 14:39:35 -1183.252705* 0.0017 FIRE: 41 14:39:35 -1183.252705* 0.0017 FIRE: 42 14:39:35 -1183.252705* 0.0016 FIRE: 43 14:39:36 -1183.252705* 0.0015 FIRE: 44 14:39:36 -1183.252705* 0.0015 FIRE: 45 14:39:36 -1183.252705* 0.0014 FIRE: 46 14:39:37 -1183.252705* 0.0013 FIRE: 47 14:39:38 -1183.252705* 0.0011 FIRE: 48 14:39:38 -1183.252705* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.708810 Iterations: 280 Function evaluations: 536 Current VFE: 4.708810220625992 Energy of Supercell: -1192.732550076611 Unrelaxed Cell Volume: 1151.0500351348344 Current Relaxed Cell Volume: 1150.880622366736 Current Relaxation Volume: 0.16941276809848205 Current Cell: [[ 9.33618463e+00 0.00000000e+00 0.00000000e+00] [-4.66809230e+00 8.08537320e+00 0.00000000e+00] [-2.80524722e-06 1.44935400e-06 1.52461706e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:45:01 -1183.252810* 0.0021 FIRE: 1 14:45:01 -1183.252810* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.708810 Iterations: 154 Function evaluations: 341 Current VFE: 4.708809775279406 Energy of Supercell: -1192.732550076611 Unrelaxed Cell Volume: 1151.0500351348344 Current Relaxed Cell Volume: 1150.8804381727844 Current Relaxation Volume: 0.16959696205003638 Current Cell: [[ 9.33618461e+00 0.00000000e+00 0.00000000e+00] [-4.66809227e+00 8.08537283e+00 0.00000000e+00] [-2.80342496e-06 1.48712764e-06 1.52461689e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:46:44 -1183.252810* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.708810 Iterations: 152 Function evaluations: 331 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:48:00 -1183.252810* 0.0008 FIRE: 1 14:48:00 -1183.252810* 0.0006 FIRE: 2 14:48:00 -1183.252811* 0.0003 FIRE: 3 14:48:00 -1183.252811* 0.0003 FIRE: 4 14:48:01 -1183.252811* 0.0004 FIRE: 5 14:48:01 -1183.252811* 0.0004 FIRE: 6 14:48:01 -1183.252811* 0.0003 FIRE: 7 14:48:01 -1183.252811* 0.0001 FIRE: 8 14:48:01 -1183.252811* 0.0001 FIRE: 9 14:48:02 -1183.252811* 0.0001 FIRE: 10 14:48:02 -1183.252811* 0.0001 FIRE: 11 14:48:02 -1183.252811* 0.0001 FIRE: 12 14:48:02 -1183.252811* 0.0001 FIRE: 13 14:48:02 -1183.252811* 0.0001 FIRE: 14 14:48:02 -1183.252811* 0.0000 FIRE: 15 14:48:02 -1183.252811* 0.0000 FIRE: 16 14:48:02 -1183.252811* 0.0000 FIRE: 17 14:48:02 -1183.252811* 0.0000 FIRE: 18 14:48:03 -1183.252811* 0.0000 FIRE: 19 14:48:03 -1183.252811* 0.0000 FIRE: 20 14:48:03 -1183.252811* 0.0000 Optimization terminated successfully. Current function value: 4.708809 Iterations: 199 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.70880911186714 Vacancy Formation Energy (unrelaxed): 4.770930200303837 Unrelaxed Cell Volume: 1151.0500351348344 Relaxed Cell Volume: 1150.8804381727844 Relaxation Volume: 0.16959696205003638 Relaxed Cell Vector: [9.336184670164553, -4.668092161353768, 8.085373036597659, -2.8002072086034104e-06, 1.5312444902751249e-06, 15.246165327014749] Unrelaxed Cell Vector: [9.336630747692606, -4.668315373846303, 8.085759413256694, 0.0, 0.0, 15.24695800383179] Relaxed Cell: [[ 9.33618467e+00 0.00000000e+00 0.00000000e+00] [-4.66809216e+00 8.08537304e+00 0.00000000e+00] [-2.80020721e-06 1.53124449e-06 1.52461653e+01]] Unrelaxed Cell: [[ 9.33663075 0. 0. ] [-4.66831537 8.08575941 0. ] [ 0. 0. 15.246958 ]] Supercell Size: 6 Unrelaxed Cell: [[11.2039569 0. 0. ] [-5.60197845 9.7029113 0. ] [ 0. 0. 18.2963496 ]] Unrelaxed Cell Vector: [11.203956897231127, -5.601978448615563, 9.702911295908033, 0.0, 0.0, 18.29634960459815] Unrelaxed Cell Energy: -2061.0418465324296 Energy of Unrelaxed Cell With Vacancy: -2061.0418465324296 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:49:59 -2051.499986* 0.7904 FIRE: 1 14:49:59 -2051.550283* 0.2073 FIRE: 2 14:49:59 -2051.539858* 0.4828 FIRE: 3 14:50:00 -2051.549181* 0.3653 FIRE: 4 14:50:00 -2051.559211* 0.1634 FIRE: 5 14:50:00 -2051.561120* 0.0867 FIRE: 6 14:50:00 -2051.561293* 0.0803 FIRE: 7 14:50:00 -2051.561590* 0.0680 FIRE: 8 14:50:00 -2051.561931* 0.0507 FIRE: 9 14:50:01 -2051.562223* 0.0300 FIRE: 10 14:50:01 -2051.562395* 0.0166 FIRE: 11 14:50:01 -2051.562421* 0.0175 FIRE: 12 14:50:01 -2051.562423* 0.0173 FIRE: 13 14:50:01 -2051.562428* 0.0170 FIRE: 14 14:50:02 -2051.562435* 0.0165 FIRE: 15 14:50:02 -2051.562444* 0.0159 FIRE: 16 14:50:02 -2051.562454* 0.0151 FIRE: 17 14:50:02 -2051.562465* 0.0143 FIRE: 18 14:50:02 -2051.562476* 0.0132 FIRE: 19 14:50:02 -2051.562488* 0.0120 FIRE: 20 14:50:03 -2051.562501* 0.0106 FIRE: 21 14:50:03 -2051.562514* 0.0088 FIRE: 22 14:50:03 -2051.562525* 0.0069 FIRE: 23 14:50:03 -2051.562537* 0.0067 FIRE: 24 14:50:03 -2051.562548* 0.0074 FIRE: 25 14:50:03 -2051.562560* 0.0083 FIRE: 26 14:50:03 -2051.562573* 0.0079 FIRE: 27 14:50:03 -2051.562587* 0.0068 FIRE: 28 14:50:03 -2051.562599* 0.0046 FIRE: 29 14:50:03 -2051.562605* 0.0031 FIRE: 30 14:50:04 -2051.562606* 0.0054 FIRE: 31 14:50:04 -2051.562607* 0.0052 FIRE: 32 14:50:04 -2051.562608* 0.0047 FIRE: 33 14:50:04 -2051.562609* 0.0041 FIRE: 34 14:50:04 -2051.562611* 0.0037 FIRE: 35 14:50:04 -2051.562613* 0.0032 FIRE: 36 14:50:04 -2051.562614* 0.0027 FIRE: 37 14:50:04 -2051.562616* 0.0024 FIRE: 38 14:50:04 -2051.562617* 0.0024 FIRE: 39 14:50:04 -2051.562618* 0.0023 FIRE: 40 14:50:04 -2051.562619* 0.0025 FIRE: 41 14:50:05 -2051.562620* 0.0026 FIRE: 42 14:50:05 -2051.562621* 0.0021 FIRE: 43 14:50:05 -2051.562622* 0.0012 FIRE: 44 14:50:05 -2051.562622* 0.0017 FIRE: 45 14:50:05 -2051.562622* 0.0016 FIRE: 46 14:50:06 -2051.562623* 0.0015 FIRE: 47 14:50:06 -2051.562623* 0.0014 FIRE: 48 14:50:06 -2051.562623* 0.0012 FIRE: 49 14:50:06 -2051.562623* 0.0011 FIRE: 50 14:50:06 -2051.562623* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.708232 Iterations: 337 Function evaluations: 622 Current VFE: 4.708231618133141 Energy of Supercell: -2061.0418465324296 Unrelaxed Cell Volume: 1989.0144607129957 Current Relaxed Cell Volume: 1988.8435234101703 Current Relaxation Volume: 0.1709373028254504 Current Cell: [[ 1.12036393e+01 0.00000000e+00 0.00000000e+00] [-5.60181955e+00 9.70263638e+00 0.00000000e+00] [-3.33540293e-07 -1.32869616e-07 1.82958142e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:53:25 -2051.562685* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.708232 Iterations: 139 Function evaluations: 321 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:55:02 -2051.562685* 0.0009 FIRE: 1 14:55:02 -2051.562685* 0.0006 FIRE: 2 14:55:02 -2051.562686* 0.0004 FIRE: 3 14:55:03 -2051.562686* 0.0005 FIRE: 4 14:55:03 -2051.562686* 0.0006 FIRE: 5 14:55:03 -2051.562686* 0.0006 FIRE: 6 14:55:03 -2051.562686* 0.0005 FIRE: 7 14:55:03 -2051.562686* 0.0003 FIRE: 8 14:55:03 -2051.562686* 0.0002 FIRE: 9 14:55:03 -2051.562686* 0.0002 FIRE: 10 14:55:03 -2051.562686* 0.0002 FIRE: 11 14:55:03 -2051.562686* 0.0001 FIRE: 12 14:55:03 -2051.562686* 0.0001 FIRE: 13 14:55:04 -2051.562686* 0.0001 FIRE: 14 14:55:04 -2051.562686* 0.0001 FIRE: 15 14:55:04 -2051.562686* 0.0001 FIRE: 16 14:55:04 -2051.562686* 0.0001 FIRE: 17 14:55:04 -2051.562686* 0.0000 FIRE: 18 14:55:04 -2051.562686* 0.0001 FIRE: 19 14:55:04 -2051.562686* 0.0001 FIRE: 20 14:55:05 -2051.562686* 0.0001 Optimization terminated successfully. Current function value: 4.708230 Iterations: 226 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.708230093518978 Vacancy Formation Energy (unrelaxed): 4.770930200310886 Unrelaxed Cell Volume: 1989.0144607129957 Relaxed Cell Volume: 1988.8435234101703 Relaxation Volume: 0.1709373028254504 Relaxed Cell Vector: [11.20363898793211, -5.601819316434099, 9.70263620352912, -3.338405811181266e-07, -1.3619975294815888e-07, 18.295813142264734] Unrelaxed Cell Vector: [11.203956897231127, -5.601978448615563, 9.702911295908033, 0.0, 0.0, 18.29634960459815] Relaxed Cell: [[ 1.12036390e+01 0.00000000e+00 0.00000000e+00] [-5.60181932e+00 9.70263620e+00 0.00000000e+00] [-3.33840581e-07 -1.36199753e-07 1.82958131e+01]] Unrelaxed Cell: [[11.2039569 0. 0. ] [-5.60197845 9.7029113 0. ] [ 0. 0. 18.2963496 ]] Supercell Size: 7 Unrelaxed Cell: [[13.07128305 0. 0. ] [-6.53564152 11.32006318 0. ] [ 0. 0. 21.34574121]] Unrelaxed Cell Vector: [13.071283046769649, -6.535641523384824, 11.320063178559371, 0.0, 0.0, 21.345741205364504] Unrelaxed Cell Energy: -3272.8581174103506 Energy of Unrelaxed Cell With Vacancy: -3272.8581174103506 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:57:27 -3263.316257* 0.7904 FIRE: 1 14:57:28 -3263.366558* 0.2073 FIRE: 2 14:57:28 -3263.356146* 0.4829 FIRE: 3 14:57:28 -3263.365470* 0.3655 FIRE: 4 14:57:28 -3263.375515* 0.1634 FIRE: 5 14:57:28 -3263.377485* 0.0862 FIRE: 6 14:57:29 -3263.377662* 0.0799 FIRE: 7 14:57:29 -3263.377968* 0.0677 FIRE: 8 14:57:29 -3263.378321* 0.0506 FIRE: 9 14:57:29 -3263.378629* 0.0301 FIRE: 10 14:57:30 -3263.378819* 0.0179 FIRE: 11 14:57:30 -3263.378865* 0.0197 FIRE: 12 14:57:30 -3263.378867* 0.0196 FIRE: 13 14:57:30 -3263.378873* 0.0193 FIRE: 14 14:57:30 -3263.378882* 0.0189 FIRE: 15 14:57:30 -3263.378892* 0.0184 FIRE: 16 14:57:31 -3263.378904* 0.0177 FIRE: 17 14:57:31 -3263.378918* 0.0169 FIRE: 18 14:57:31 -3263.378932* 0.0160 FIRE: 19 14:57:31 -3263.378948* 0.0150 FIRE: 20 14:57:31 -3263.378965* 0.0137 FIRE: 21 14:57:31 -3263.378983* 0.0121 FIRE: 22 14:57:31 -3263.379002* 0.0104 FIRE: 23 14:57:31 -3263.379021* 0.0100 FIRE: 24 14:57:31 -3263.379041* 0.0094 FIRE: 25 14:57:32 -3263.379061* 0.0095 FIRE: 26 14:57:32 -3263.379083* 0.0091 FIRE: 27 14:57:32 -3263.379104* 0.0073 FIRE: 28 14:57:32 -3263.379121* 0.0044 FIRE: 29 14:57:32 -3263.379129* 0.0030 FIRE: 30 14:57:32 -3263.379128* 0.0051 FIRE: 31 14:57:33 -3263.379128* 0.0049 FIRE: 32 14:57:33 -3263.379130* 0.0047 FIRE: 33 14:57:33 -3263.379131* 0.0043 FIRE: 34 14:57:33 -3263.379133* 0.0038 FIRE: 35 14:57:33 -3263.379135* 0.0032 FIRE: 36 14:57:33 -3263.379136* 0.0026 FIRE: 37 14:57:33 -3263.379138* 0.0020 FIRE: 38 14:57:33 -3263.379139* 0.0021 FIRE: 39 14:57:33 -3263.379140* 0.0022 FIRE: 40 14:57:34 -3263.379142* 0.0024 FIRE: 41 14:57:34 -3263.379143* 0.0024 FIRE: 42 14:57:34 -3263.379145* 0.0020 FIRE: 43 14:57:34 -3263.379147* 0.0011 FIRE: 44 14:57:34 -3263.379148* 0.0014 FIRE: 45 14:57:34 -3263.379148* 0.0018 FIRE: 46 14:57:34 -3263.379149* 0.0019 FIRE: 47 14:57:34 -3263.379149* 0.0020 FIRE: 48 14:57:34 -3263.379150* 0.0017 FIRE: 49 14:57:35 -3263.379150* 0.0016 FIRE: 50 14:57:35 -3263.379150* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.707998 Iterations: 308 Function evaluations: 581 Current VFE: 4.707998421329648 Energy of Supercell: -3272.8581174103506 Unrelaxed Cell Volume: 3158.4812964099833 Current Relaxed Cell Volume: 3158.310021154639 Current Relaxation Volume: 0.17127525534442611 Current Cell: [[ 1.30710472e+01 0.00000000e+00 0.00000000e+00] [-6.53552319e+00 1.13198597e+01 0.00000000e+00] [ 4.74960153e-07 7.30591086e-07 2.13453525e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:01:22 -3263.379189* 0.0015 FIRE: 1 15:01:22 -3263.379190* 0.0011 FIRE: 2 15:01:23 -3263.379190* 0.0004 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.707997 Iterations: 166 Function evaluations: 351 Current VFE: 4.707996966223618 Energy of Supercell: -3272.8581174103506 Unrelaxed Cell Volume: 3158.4812964099833 Current Relaxed Cell Volume: 3158.309703574076 Current Relaxation Volume: 0.17159283590717678 Current Cell: [[ 1.30710474e+01 0.00000000e+00 0.00000000e+00] [-6.53552396e+00 1.13198590e+01 0.00000000e+00] [ 4.82911988e-07 7.55545970e-07 2.13453514e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:03:39 -3263.379190* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.707997 Iterations: 155 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:05:45 -3263.379190* 0.0004 FIRE: 1 15:05:45 -3263.379190* 0.0004 FIRE: 2 15:05:46 -3263.379190* 0.0004 FIRE: 3 15:05:46 -3263.379191* 0.0002 FIRE: 4 15:05:46 -3263.379191* 0.0001 FIRE: 5 15:05:46 -3263.379191* 0.0001 FIRE: 6 15:05:46 -3263.379191* 0.0001 FIRE: 7 15:05:47 -3263.379191* 0.0001 FIRE: 8 15:05:47 -3263.379191* 0.0001 FIRE: 9 15:05:47 -3263.379191* 0.0001 FIRE: 10 15:05:47 -3263.379191* 0.0001 FIRE: 11 15:05:47 -3263.379191* 0.0001 FIRE: 12 15:05:47 -3263.379191* 0.0000 FIRE: 13 15:05:47 -3263.379191* 0.0001 FIRE: 14 15:05:47 -3263.379191* 0.0001 FIRE: 15 15:05:47 -3263.379191* 0.0001 FIRE: 16 15:05:47 -3263.379191* 0.0001 FIRE: 17 15:05:48 -3263.379191* 0.0000 FIRE: 18 15:05:48 -3263.379191* 0.0000 FIRE: 19 15:05:48 -3263.379191* 0.0000 FIRE: 20 15:05:48 -3263.379191* 0.0000 Optimization terminated successfully. Current function value: 4.707997 Iterations: 222 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.70799663088701 Vacancy Formation Energy (unrelaxed): 4.770930200315888 Unrelaxed Cell Volume: 3158.4812964099833 Relaxed Cell Volume: 3158.309703574076 Relaxation Volume: 0.17159283590717678 Relaxed Cell Vector: [13.071047325278064, -6.535523547300036, 11.319858854837028, 4.916878128334939e-07, 7.650286708097975e-07, 21.345350905896932] Unrelaxed Cell Vector: [13.071283046769649, -6.535641523384824, 11.320063178559371, 0.0, 0.0, 21.345741205364504] Relaxed Cell: [[ 1.30710473e+01 0.00000000e+00 0.00000000e+00] [-6.53552355e+00 1.13198589e+01 0.00000000e+00] [ 4.91687813e-07 7.65028671e-07 2.13453509e+01]] Unrelaxed Cell: [[13.07128305 0. 0. ] [-6.53564152 11.32006318 0. ] [ 0. 0. 21.34574121]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.770930200303837, 4.770930200310886, 4.770930200315888] Formation Energy By Size: [4.70880911186714, 4.708230093518978, 4.70799663088701] Relaxation Volume By Size: [0.16959696205003638, 0.1709373028254504, 0.17159283590717678] [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: [4.7709302 4.7709302] Fitting Results: (array([ 4.77093020e+00, -2.09148739e-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: [4.70880911 4.70823009] Fitting Results: (array([4.70743474, 0.17179665]), 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: [0.16959696 0.1709373 ] Fitting Results: (array([ 0.17277843, -0.39768353]), 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: [4.7709302 4.7709302] Fitting Results: (array([ 4.77093020e+00, -2.91856702e-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: [4.70823009 4.70799663] Fitting Results: (array([4.70759956, 0.13619511]), 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: [0.1709373 0.17159284] Fitting Results: (array([ 0.17270776, -0.38241839]), 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: [4.7709302 4.7709302 4.7709302] Fitting Results: (array([ 4.77093020e+00, -2.33143752e-09]), array([5.68103881e-25]), 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: [4.70880911 4.70823009 4.70799663] Fitting Results: (array([4.70750863, 0.16146281]), array([1.05369345e-09]), 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: [0.16959696 0.1709373 0.17159284] Fitting Results: (array([ 0.17274675, -0.39325261]), array([1.93721756e-10]), 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: [4.7709302 4.7709302 4.7709302] Fitting Results: (array([ 4.77093020e+00, -7.35173775e-09, 2.14016094e-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: [4.70880911 4.70823009 4.70799663] Fitting Results: (array([ 4.70777236, -0.05474579, 0.92170023]), 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: [0.16959696 0.1709373 0.17159284] Fitting Results: (array([ 0.17263367, -0.30054721, -0.39520439]), 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: [4.7709302 4.7709302 4.7709302] Fitting Results: (array([ 4.77093020e+00, -4.94062994e-09, 5.01708597e-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: [4.70880911 4.70823009 4.70799663] Fitting Results: (array([4.70772494, 0.04909307, 2.16070166]), 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: [0.16959696 0.1709373 0.17159284] Fitting Results: (array([ 0.172654 , -0.34507098, -0.92646041]), 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: [4.7709302 4.7709302 4.7709302] Fitting Results: (array([ 4.77093020e+00, -4.14484233e-09, 1.62582256e-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: [4.70880911 4.70823009 4.70799663] Fitting Results: (array([4.70769407, 0.08336515, 7.00190814]), 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: [0.16959696 0.1709373 0.17159284] Fitting Results: (array([ 0.17266724, -0.35976608, -3.00226116]), 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: [[4.770930200320569, 4.770930200324397], [4.770930200322286], [4.770930200328407], [4.770930200327306], [4.7709302003265925]] Formation Energy Fits By Size: [[4.70743473864513, 4.707599560583822], [4.707508627920024], [4.707772357777607], [4.707724942775206], [4.70769406857619]] Relaxation Volume Fits By Size: [[0.1727784302642059, 0.17270775831389257], [0.1727467482004866], [0.17263366675308012], [0.17265399724257924], [0.17266723540660286]] [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" 4.770930200324397 "source-unit" "eV" "source-std-uncert-value" 3.353366082832177e-07 } "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" [ "hcp" ] } "host-a" { "source-value" 1.8673261495385212 "source-unit" "angstrom" } "host-b" { "source-value" 1.867326149538521 "source-unit" "angstrom" } "host-c" { "source-value" 3.049391600766358 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.770930200307287 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.8673261495385212 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.867326149538521 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.049391600766358 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Be" ] } } { "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" 4.707599560583822 "source-unit" "eV" "source-std-uncert-value" 0.0001727975191678133 } "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" [ "hcp" ] } "host-a" { "source-value" 1.8673261495385212 "source-unit" "angstrom" } "host-b" { "source-value" 1.867326149538521 "source-unit" "angstrom" } "host-c" { "source-value" 3.049391600766358 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.770930200307287 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.8673261495385212 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.867326149538521 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.049391600766358 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Be" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.17270775831389257 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00014446226705385165 } "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" [ "hcp" ] } "host-a" { "source-value" 1.8673261495385212 "source-unit" "angstrom" } "host-b" { "source-value" 1.867326149538521 "source-unit" "angstrom" } "host-c" { "source-value" 3.049391600766358 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Be" ] } } ]