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: Re hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.9371362618992367, 4.796419064072785] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.68568131 0. 0. ] [-7.34284065 12.71817309 0. ] [ 0. 0. 23.98209532]] Unrelaxed Cell Vector: [14.685681309496184, -7.342840654748092, 12.718173085906015, 0.0, 0.0, 23.982095320363925] Unrelaxed Cell Energy: -9240.374273756574 Energy of Unrelaxed Cell With Vacancy: -9240.374273756574 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:09 -9166.451280* 3.8929 FIRE: 1 13:49:10 -9165.931192* 5.8629 FIRE: 2 13:49:10 -9166.862987* 1.3814 FIRE: 3 13:49:10 -9166.383809* 4.0085 FIRE: 4 13:49:10 -9166.597499* 3.1577 FIRE: 5 13:49:10 -9166.844009* 1.6493 FIRE: 6 13:49:10 -9166.919409* 0.3723 FIRE: 7 13:49:10 -9166.920735* 0.3515 FIRE: 8 13:49:10 -9166.923072* 0.3111 FIRE: 9 13:49:10 -9166.925868* 0.2533 FIRE: 10 13:49:10 -9166.928469* 0.1815 FIRE: 11 13:49:10 -9166.930283* 0.0998 FIRE: 12 13:49:10 -9166.930943* 0.0764 FIRE: 13 13:49:10 -9166.930563* 0.1173 FIRE: 14 13:49:10 -9166.930586* 0.1155 FIRE: 15 13:49:10 -9166.930633* 0.1120 FIRE: 16 13:49:10 -9166.930699* 0.1067 FIRE: 17 13:49:10 -9166.930781* 0.0999 FIRE: 18 13:49:10 -9166.930874* 0.0915 FIRE: 19 13:49:10 -9166.930973* 0.0818 FIRE: 20 13:49:10 -9166.931071* 0.0709 FIRE: 21 13:49:10 -9166.931173* 0.0580 FIRE: 22 13:49:10 -9166.931271* 0.0474 FIRE: 23 13:49:10 -9166.931351* 0.0350 FIRE: 24 13:49:10 -9166.931403* 0.0215 FIRE: 25 13:49:10 -9166.931420* 0.0305 FIRE: 26 13:49:10 -9166.931421* 0.0304 FIRE: 27 13:49:10 -9166.931424* 0.0301 FIRE: 28 13:49:10 -9166.931427* 0.0297 FIRE: 29 13:49:10 -9166.931432* 0.0291 FIRE: 30 13:49:10 -9166.931437* 0.0285 FIRE: 31 13:49:10 -9166.931444* 0.0277 FIRE: 32 13:49:11 -9166.931451* 0.0268 FIRE: 33 13:49:11 -9166.931459* 0.0257 FIRE: 34 13:49:11 -9166.931469* 0.0243 FIRE: 35 13:49:11 -9166.931481* 0.0227 FIRE: 36 13:49:11 -9166.931494* 0.0209 FIRE: 37 13:49:11 -9166.931509* 0.0187 FIRE: 38 13:49:11 -9166.931525* 0.0164 FIRE: 39 13:49:11 -9166.931543* 0.0153 FIRE: 40 13:49:11 -9166.931562* 0.0149 FIRE: 41 13:49:11 -9166.931584* 0.0149 FIRE: 42 13:49:11 -9166.931609* 0.0140 FIRE: 43 13:49:11 -9166.931636* 0.0127 FIRE: 44 13:49:11 -9166.931665* 0.0110 FIRE: 45 13:49:11 -9166.931692* 0.0086 FIRE: 46 13:49:11 -9166.931713* 0.0073 FIRE: 47 13:49:11 -9166.931725* 0.0089 FIRE: 48 13:49:11 -9166.931730* 0.0069 FIRE: 49 13:49:11 -9166.931730* 0.0066 FIRE: 50 13:49:11 -9166.931731* 0.0059 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.480235 Iterations: 395 Function evaluations: 715 Current VFE: 36.48023453809583 Energy of Supercell: -9240.374273756574 Unrelaxed Cell Volume: 4479.256735489519 Current Relaxed Cell Volume: 4478.5963877014365 Current Relaxation Volume: 0.6603477880826176 Current Cell: [[ 1.46849803e+01 0.00000000e+00 0.00000000e+00] [-7.34249016e+00 1.27175655e+01 0.00000000e+00] [ 9.74318463e-07 -2.11816559e-07 2.39808500e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:12 -9166.932542* 0.0049 FIRE: 1 13:50:12 -9166.932533* 0.0136 FIRE: 2 13:50:12 -9166.932545* 0.0020 FIRE: 3 13:50:12 -9166.932545* 0.0016 FIRE: 4 13:50:12 -9166.932545* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.480231 Iterations: 166 Function evaluations: 356 Current VFE: 36.480231410099805 Energy of Supercell: -9240.374273756574 Unrelaxed Cell Volume: 4479.256735489519 Current Relaxed Cell Volume: 4478.595724376595 Current Relaxation Volume: 0.6610111129239158 Current Cell: [[ 1.46849794e+01 0.00000000e+00 0.00000000e+00] [-7.34248932e+00 1.27175650e+01 0.00000000e+00] [ 1.00193573e-06 -2.16835539e-07 2.39808489e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:37 -9166.932545* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.480231 Iterations: 162 Function evaluations: 352 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:54 -9166.932545* 0.0009 FIRE: 1 13:50:54 -9166.932545* 0.0016 FIRE: 2 13:50:54 -9166.932545* 0.0005 FIRE: 3 13:50:54 -9166.932545* 0.0012 FIRE: 4 13:50:54 -9166.932545* 0.0009 FIRE: 5 13:50:54 -9166.932546* 0.0004 FIRE: 6 13:50:55 -9166.932546* 0.0003 FIRE: 7 13:50:55 -9166.932546* 0.0003 FIRE: 8 13:50:55 -9166.932546* 0.0003 FIRE: 9 13:50:55 -9166.932546* 0.0003 FIRE: 10 13:50:55 -9166.932546* 0.0003 FIRE: 11 13:50:55 -9166.932546* 0.0002 FIRE: 12 13:50:55 -9166.932546* 0.0002 FIRE: 13 13:50:55 -9166.932546* 0.0002 FIRE: 14 13:50:55 -9166.932546* 0.0002 FIRE: 15 13:50:55 -9166.932546* 0.0002 FIRE: 16 13:50:55 -9166.932546* 0.0001 FIRE: 17 13:50:55 -9166.932546* 0.0001 FIRE: 18 13:50:55 -9166.932546* 0.0001 FIRE: 19 13:50:55 -9166.932546* 0.0001 FIRE: 20 13:50:55 -9166.932546* 0.0001 Optimization terminated successfully. Current function value: 36.480231 Iterations: 199 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 36.48023110770919 Vacancy Formation Energy (unrelaxed): 36.96149709493511 Unrelaxed Cell Volume: 4479.256735489519 Relaxed Cell Volume: 4478.595724376595 Relaxation Volume: 0.6610111129239158 Relaxed Cell Vector: [14.684979845738912, -7.3424899578136555, 12.71756526136759, 1.018845026611424e-06, -2.2065565493016794e-07, 23.98084840163751] Unrelaxed Cell Vector: [14.685681309496184, -7.342840654748092, 12.718173085906015, 0.0, 0.0, 23.982095320363925] Relaxed Cell: [[ 1.46849798e+01 0.00000000e+00 0.00000000e+00] [-7.34248996e+00 1.27175653e+01 0.00000000e+00] [ 1.01884503e-06 -2.20655655e-07 2.39808484e+01]] Unrelaxed Cell: [[14.68568131 0. 0. ] [-7.34284065 12.71817309 0. ] [ 0. 0. 23.98209532]] Supercell Size: 6 Unrelaxed Cell: [[17.62281757 0. 0. ] [-8.81140879 15.2618077 0. ] [ 0. 0. 28.77851438]] Unrelaxed Cell Vector: [17.62281757139542, -8.81140878569771, 15.261807703087218, 0.0, 0.0, 28.778514384436708] Unrelaxed Cell Energy: -15967.366745044801 Energy of Unrelaxed Cell With Vacancy: -15967.366745044801 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:17 -15893.443751* 3.8929 FIRE: 1 13:51:18 -15892.924035* 5.8687 FIRE: 2 13:51:18 -15893.856545* 1.4003 FIRE: 3 13:51:18 -15893.388206* 4.0224 FIRE: 4 13:51:18 -15893.598925* 3.1830 FIRE: 5 13:51:18 -15893.841935* 1.6925 FIRE: 6 13:51:18 -15893.916197* 0.4491 FIRE: 7 13:51:18 -15893.917560* 0.4225 FIRE: 8 13:51:18 -15893.919965* 0.3709 FIRE: 9 13:51:18 -15893.922846* 0.2976 FIRE: 10 13:51:18 -15893.925532* 0.2073 FIRE: 11 13:51:18 -15893.927417* 0.1059 FIRE: 12 13:51:18 -15893.928123* 0.0861 FIRE: 13 13:51:18 -15893.927758* 0.1228 FIRE: 14 13:51:18 -15893.927782* 0.1211 FIRE: 15 13:51:18 -15893.927829* 0.1176 FIRE: 16 13:51:18 -15893.927896* 0.1126 FIRE: 17 13:51:18 -15893.927978* 0.1059 FIRE: 18 13:51:19 -15893.928072* 0.0979 FIRE: 19 13:51:19 -15893.928171* 0.0885 FIRE: 20 13:51:19 -15893.928271* 0.0781 FIRE: 21 13:51:19 -15893.928374* 0.0655 FIRE: 22 13:51:19 -15893.928472* 0.0508 FIRE: 23 13:51:19 -15893.928553* 0.0346 FIRE: 24 13:51:19 -15893.928605* 0.0200 FIRE: 25 13:51:19 -15893.928623* 0.0272 FIRE: 26 13:51:19 -15893.928625* 0.0269 FIRE: 27 13:51:19 -15893.928627* 0.0264 FIRE: 28 13:51:19 -15893.928631* 0.0257 FIRE: 29 13:51:19 -15893.928636* 0.0248 FIRE: 30 13:51:19 -15893.928642* 0.0236 FIRE: 31 13:51:19 -15893.928648* 0.0222 FIRE: 32 13:51:19 -15893.928656* 0.0209 FIRE: 33 13:51:19 -15893.928665* 0.0198 FIRE: 34 13:51:19 -15893.928676* 0.0184 FIRE: 35 13:51:19 -15893.928688* 0.0169 FIRE: 36 13:51:19 -15893.928702* 0.0153 FIRE: 37 13:51:19 -15893.928718* 0.0141 FIRE: 38 13:51:20 -15893.928736* 0.0135 FIRE: 39 13:51:20 -15893.928756* 0.0142 FIRE: 40 13:51:20 -15893.928778* 0.0145 FIRE: 41 13:51:20 -15893.928802* 0.0145 FIRE: 42 13:51:20 -15893.928830* 0.0138 FIRE: 43 13:51:20 -15893.928862* 0.0125 FIRE: 44 13:51:20 -15893.928896* 0.0104 FIRE: 45 13:51:20 -15893.928930* 0.0082 FIRE: 46 13:51:20 -15893.928960* 0.0064 FIRE: 47 13:51:20 -15893.928984* 0.0097 FIRE: 48 13:51:20 -15893.929003* 0.0100 FIRE: 49 13:51:20 -15893.929014* 0.0067 FIRE: 50 13:51:20 -15893.929012* 0.0054 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.475756 Iterations: 297 Function evaluations: 575 Current VFE: 36.47575624062483 Energy of Supercell: -15967.366745044801 Unrelaxed Cell Volume: 7740.155638925882 Current Relaxed Cell Volume: 7739.489019720474 Current Relaxation Volume: 0.6666192054080966 Current Cell: [[ 1.76223170e+01 0.00000000e+00 0.00000000e+00] [-8.81115842e+00 1.52613743e+01 0.00000000e+00] [-7.39673732e-08 5.16240157e-07 2.87776705e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:36 -15893.929492* 0.0052 FIRE: 1 13:52:36 -15893.929487* 0.0158 FIRE: 2 13:52:36 -15893.929501* 0.0025 FIRE: 3 13:52:36 -15893.929501* 0.0020 FIRE: 4 13:52:36 -15893.929501* 0.0016 FIRE: 5 13:52:36 -15893.929501* 0.0013 FIRE: 6 13:52:36 -15893.929502* 0.0012 FIRE: 7 13:52:36 -15893.929502* 0.0012 FIRE: 8 13:52:37 -15893.929502* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.475746 Iterations: 155 Function evaluations: 344 Current VFE: 36.47574579497814 Energy of Supercell: -15967.366745044801 Unrelaxed Cell Volume: 7740.155638925882 Current Relaxed Cell Volume: 7739.489734496671 Current Relaxation Volume: 0.6659044292109684 Current Cell: [[ 1.76223180e+01 0.00000000e+00 0.00000000e+00] [-8.81115938e+00 1.52613751e+01 0.00000000e+00] [-7.56306766e-08 5.19811387e-07 2.87776699e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:19 -15893.929502* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.475746 Iterations: 168 Function evaluations: 355 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:04 -15893.929502* 0.0009 FIRE: 1 13:54:04 -15893.929502* 0.0026 FIRE: 2 13:54:04 -15893.929503* 0.0006 FIRE: 3 13:54:04 -15893.929503* 0.0005 FIRE: 4 13:54:04 -15893.929503* 0.0004 FIRE: 5 13:54:04 -15893.929503* 0.0004 FIRE: 6 13:54:04 -15893.929503* 0.0003 FIRE: 7 13:54:04 -15893.929503* 0.0003 FIRE: 8 13:54:05 -15893.929503* 0.0003 FIRE: 9 13:54:05 -15893.929503* 0.0003 FIRE: 10 13:54:05 -15893.929503* 0.0002 FIRE: 11 13:54:05 -15893.929503* 0.0002 FIRE: 12 13:54:05 -15893.929503* 0.0002 FIRE: 13 13:54:05 -15893.929503* 0.0002 FIRE: 14 13:54:05 -15893.929503* 0.0001 FIRE: 15 13:54:05 -15893.929503* 0.0001 FIRE: 16 13:54:05 -15893.929503* 0.0001 FIRE: 17 13:54:05 -15893.929503* 0.0000 FIRE: 18 13:54:05 -15893.929503* 0.0000 FIRE: 19 13:54:05 -15893.929503* 0.0001 FIRE: 20 13:54:05 -15893.929503* 0.0001 Optimization terminated successfully. Current function value: 36.475745 Iterations: 205 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 36.475745275742156 Vacancy Formation Energy (unrelaxed): 36.96149709497877 Unrelaxed Cell Volume: 7740.155638925882 Relaxed Cell Volume: 7739.489734496671 Relaxation Volume: 0.6659044292109684 Relaxed Cell Vector: [17.62231782400122, -8.811159010645403, 15.261374942891518, -7.689061559678464e-08, 5.284773579481188e-07, 28.777669049919805] Unrelaxed Cell Vector: [17.62281757139542, -8.81140878569771, 15.261807703087218, 0.0, 0.0, 28.778514384436708] Relaxed Cell: [[ 1.76223178e+01 0.00000000e+00 0.00000000e+00] [-8.81115901e+00 1.52613749e+01 0.00000000e+00] [-7.68906156e-08 5.28477358e-07 2.87776690e+01]] Unrelaxed Cell: [[17.62281757 0. 0. ] [-8.81140879 15.2618077 0. ] [ 0. 0. 28.77851438]] Supercell Size: 7 Unrelaxed Cell: [[ 20.55995383 0. 0. ] [-10.27997692 17.80544232 0. ] [ 0. 0. 33.57493345]] Unrelaxed Cell Vector: [20.559953833294657, -10.279976916647328, 17.80544232026842, 0.0, 0.0, 33.57493344850949] Unrelaxed Cell Energy: -25355.587007186954 Energy of Unrelaxed Cell With Vacancy: -25355.587007186954 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:45 -25281.664013* 3.8929 FIRE: 1 13:54:45 -25281.144594* 5.8686 FIRE: 2 13:54:45 -25282.076874* 1.4013 FIRE: 3 13:54:45 -25281.609720* 4.0161 FIRE: 4 13:54:45 -25281.820638* 3.1782 FIRE: 5 13:54:45 -25282.063834* 1.6907 FIRE: 6 13:54:45 -25282.138011* 0.4496 FIRE: 7 13:54:45 -25282.139378* 0.4240 FIRE: 8 13:54:45 -25282.141792* 0.3744 FIRE: 9 13:54:45 -25282.144687* 0.3037 FIRE: 10 13:54:45 -25282.147395* 0.2164 FIRE: 11 13:54:46 -25282.149310* 0.1179 FIRE: 12 13:54:46 -25282.150062* 0.0958 FIRE: 13 13:54:46 -25282.149756* 0.1312 FIRE: 14 13:54:46 -25282.149782* 0.1294 FIRE: 15 13:54:46 -25282.149831* 0.1260 FIRE: 16 13:54:46 -25282.149901* 0.1209 FIRE: 17 13:54:46 -25282.149989* 0.1143 FIRE: 18 13:54:46 -25282.150088* 0.1062 FIRE: 19 13:54:46 -25282.150194* 0.0968 FIRE: 20 13:54:46 -25282.150301* 0.0864 FIRE: 21 13:54:46 -25282.150414* 0.0740 FIRE: 22 13:54:46 -25282.150524* 0.0596 FIRE: 23 13:54:46 -25282.150619* 0.0440 FIRE: 24 13:54:46 -25282.150689* 0.0297 FIRE: 25 13:54:46 -25282.150729* 0.0289 FIRE: 26 13:54:46 -25282.150745* 0.0378 FIRE: 27 13:54:46 -25282.150748* 0.0374 FIRE: 28 13:54:46 -25282.150754* 0.0365 FIRE: 29 13:54:46 -25282.150763* 0.0353 FIRE: 30 13:54:46 -25282.150774* 0.0336 FIRE: 31 13:54:46 -25282.150787* 0.0316 FIRE: 32 13:54:46 -25282.150801* 0.0293 FIRE: 33 13:54:46 -25282.150817* 0.0273 FIRE: 34 13:54:46 -25282.150835* 0.0253 FIRE: 35 13:54:46 -25282.150856* 0.0235 FIRE: 36 13:54:46 -25282.150878* 0.0221 FIRE: 37 13:54:46 -25282.150901* 0.0204 FIRE: 38 13:54:46 -25282.150924* 0.0184 FIRE: 39 13:54:46 -25282.150948* 0.0161 FIRE: 40 13:54:46 -25282.150972* 0.0166 FIRE: 41 13:54:47 -25282.150999* 0.0186 FIRE: 42 13:54:47 -25282.151030* 0.0189 FIRE: 43 13:54:47 -25282.151068* 0.0169 FIRE: 44 13:54:47 -25282.151109* 0.0121 FIRE: 45 13:54:47 -25282.151149* 0.0079 FIRE: 46 13:54:47 -25282.151180* 0.0067 FIRE: 47 13:54:47 -25282.151200* 0.0119 FIRE: 48 13:54:47 -25282.151214* 0.0147 FIRE: 49 13:54:47 -25282.151228* 0.0124 FIRE: 50 13:54:47 -25282.151234* 0.0087 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.473971 Iterations: 298 Function evaluations: 564 Current VFE: 36.473971039602475 Energy of Supercell: -25355.587007186954 Unrelaxed Cell Volume: 12291.080482183232 Current Relaxed Cell Volume: 12290.411078168052 Current Relaxation Volume: 0.6694040151796798 Current Cell: [[ 2.05595813e+01 0.00000000e+00 0.00000000e+00] [-1.02797916e+01 1.78051200e+01 0.00000000e+00] [-4.38259053e-07 -1.49857701e-06 3.35743211e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:50 -25282.151539* 0.0087 FIRE: 1 13:55:50 -25282.151558* 0.0104 FIRE: 2 13:55:50 -25282.151568* 0.0029 FIRE: 3 13:55:50 -25282.151568* 0.0026 FIRE: 4 13:55:50 -25282.151569* 0.0022 FIRE: 5 13:55:50 -25282.151569* 0.0022 FIRE: 6 13:55:50 -25282.151570* 0.0021 FIRE: 7 13:55:50 -25282.151571* 0.0016 FIRE: 8 13:55:50 -25282.151572* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.473939 Iterations: 178 Function evaluations: 375 Current VFE: 36.473938558523514 Energy of Supercell: -25355.587007186954 Unrelaxed Cell Volume: 12291.080482183232 Current Relaxed Cell Volume: 12290.411897750677 Current Relaxation Volume: 0.6685844325547805 Current Cell: [[ 2.05595825e+01 0.00000000e+00 0.00000000e+00] [-1.02797916e+01 1.78051206e+01 0.00000000e+00] [-4.39685565e-07 -1.54203707e-06 3.35743200e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:27 -25282.151572* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 36.473939 Iterations: 153 Function evaluations: 336 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:59 -25282.151572* 0.0010 FIRE: 1 13:56:59 -25282.151572* 0.0020 FIRE: 2 13:56:59 -25282.151572* 0.0005 FIRE: 3 13:56:59 -25282.151572* 0.0019 FIRE: 4 13:56:59 -25282.151573* 0.0014 FIRE: 5 13:56:59 -25282.151573* 0.0005 FIRE: 6 13:56:59 -25282.151573* 0.0006 FIRE: 7 13:57:00 -25282.151573* 0.0005 FIRE: 8 13:57:00 -25282.151573* 0.0005 FIRE: 9 13:57:00 -25282.151573* 0.0004 FIRE: 10 13:57:00 -25282.151573* 0.0004 FIRE: 11 13:57:00 -25282.151573* 0.0003 FIRE: 12 13:57:00 -25282.151573* 0.0003 FIRE: 13 13:57:00 -25282.151573* 0.0003 FIRE: 14 13:57:00 -25282.151573* 0.0004 FIRE: 15 13:57:00 -25282.151573* 0.0004 FIRE: 16 13:57:00 -25282.151573* 0.0003 FIRE: 17 13:57:00 -25282.151573* 0.0003 FIRE: 18 13:57:00 -25282.151573* 0.0002 FIRE: 19 13:57:00 -25282.151573* 0.0002 FIRE: 20 13:57:00 -25282.151573* 0.0002 Optimization terminated successfully. Current function value: 36.473937 Iterations: 208 Function evaluations: 466 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 36.47393678861408 Vacancy Formation Energy (unrelaxed): 36.9614970949151 Unrelaxed Cell Volume: 12291.080482183232 Relaxed Cell Volume: 12290.411897750677 Relaxation Volume: 0.6685844325547805 Relaxed Cell Vector: [20.55958265450671, -10.279791449104408, 17.80512072229004, -4.39940494718542e-07, -1.6253524807362183e-06, 33.57432050697899] Unrelaxed Cell Vector: [20.559953833294657, -10.279976916647328, 17.80544232026842, 0.0, 0.0, 33.57493344850949] Relaxed Cell: [[ 2.05595827e+01 0.00000000e+00 0.00000000e+00] [-1.02797914e+01 1.78051207e+01 0.00000000e+00] [-4.39940495e-07 -1.62535248e-06 3.35743205e+01]] Unrelaxed Cell: [[ 20.55995383 0. 0. ] [-10.27997692 17.80544232 0. ] [ 0. 0. 33.57493345]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [36.96149709493511, 36.96149709497877, 36.9614970949151] Formation Energy By Size: [36.48023110770919, 36.475745275742156, 36.47393678861408] Relaxation Volume By Size: [0.6610111129239158, 0.6659044292109684, 0.6685844325547805] [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: [36.96149709 36.96149709] Fitting Results: (array([ 3.69614971e+01, -1.29544015e-08]), 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: [36.48023111 36.47574528] Fitting Results: (array([36.46958342, 1.33096113]), 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: [0.66101111 0.66590443] Fitting Results: (array([ 0.67262602, -1.45186307]), 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: [36.96149709 36.96149709] Fitting Results: (array([3.69614971e+01, 3.71419346e-08]), 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: [36.47574528 36.47393679] Fitting Results: (array([36.47086094, 1.05501728]), 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: [0.66590443 0.66858443] Fitting Results: (array([ 0.67314255, -1.56343376]), 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: [36.96149709 36.96149709 36.96149709] Fitting Results: (array([3.69614971e+01, 1.58400412e-09]), array([2.0864584e-21]), 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: [36.48023111 36.47574528 36.47393679] Fitting Results: (array([36.47015613, 1.25086457]), array([6.33021114e-08]), 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: [0.66101111 0.66590443 0.66858443] Fitting Results: (array([ 0.67285758, -1.48424803]), array([1.03484894e-08]), 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: [36.96149709 36.96149709 36.96149709] Fitting Results: (array([ 3.69614971e+01, 3.05827060e-07, -1.29699237e-06]), 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: [36.48023111 36.47574528 36.47393679] Fitting Results: (array([36.47220027, -0.42494594, 7.14400343]), 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: [0.66101111 0.66590443 0.66858443] Fitting Results: (array([ 0.67368407, -2.16181822, 2.88849112]), 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: [36.96149709 36.96149709 36.96149709] Fitting Results: (array([ 3.69614971e+01, 1.59707749e-07, -3.04048265e-06]), 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: [36.48023111 36.47574528 36.47393679] Fitting Results: (array([36.47183276, 0.37989832, 16.7473757 ]), 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: [0.66101111 0.66590443 0.66858443] Fitting Results: (array([ 0.67353548, -1.83640047, 6.77136377]), 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: [36.96149709 36.96149709 36.96149709] Fitting Results: (array([ 3.69614971e+01, 1.11480984e-07, -9.85290132e-06]), 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: [36.48023111 36.47574528 36.47393679] Fitting Results: (array([36.47159346, 0.64553765, 54.27106777]), 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: [0.66101111 0.66590443 0.66858443] Fitting Results: (array([ 0.67343872, -1.72899615, 21.9430882 ]), 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: [[36.961497095038744, 36.961497094806816], [36.961497094934785], [36.96149709456365], [36.96149709463039], [36.961497094673845]] Formation Energy Fits By Size: [[36.46958341864459, 36.47086093649074], [36.47015612679294], [36.472200269716545], [36.47183276092359], [36.471593458191535]] Relaxation Volume Fits By Size: [[0.6726260175173594, 0.6731425484781145], [0.6728575770928219], [0.6736840728724541], [0.6735354802946771], [0.6734387244877218]] [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" 36.961497094806816 "source-unit" "eV" "source-std-uncert-value" 1.7699094481639605e-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" [ "hcp" ] } "host-a" { "source-value" 2.9371362618992367 "source-unit" "angstrom" } "host-b" { "source-value" 2.9371362618992363 "source-unit" "angstrom" } "host-c" { "source-value" 4.796419064072785 "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" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" 36.96149709502944 "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" 2.9371362618992367 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9371362618992363 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.796419064072785 "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" [ "Re" ] } } { "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" 36.47086093649074 "source-unit" "eV" "source-std-uncert-value" 0.0013393343952619035 } "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" 2.9371362618992367 "source-unit" "angstrom" } "host-b" { "source-value" 2.9371362618992363 "source-unit" "angstrom" } "host-c" { "source-value" 4.796419064072785 "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" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" 36.96149709502944 "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" 2.9371362618992367 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9371362618992363 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.796419064072785 "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" [ "Re" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.6731425484781145 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006269146427669754 } "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" 2.9371362618992367 "source-unit" "angstrom" } "host-b" { "source-value" 2.9371362618992363 "source-unit" "angstrom" } "host-c" { "source-value" 4.796419064072785 "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" [ "Re" ] } } ]