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 EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 [2.761161126119695, 4.47700622565179] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.80580563 0. 0. ] [-6.90290282 11.9561784 0. ] [ 0. 0. 22.38503113]] Unrelaxed Cell Vector: [13.805805630598476, -6.902902815299238, 11.956178395808521, 0.0, 0.0, 22.38503112825895] Unrelaxed Cell Energy: -2007.4653695358013 Energy of Unrelaxed Cell With Vacancy: -2007.4653695358013 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:17 -1996.607899* 0.1614 FIRE: 1 13:49:17 -1996.613680* 0.1471 FIRE: 2 13:49:17 -1996.623260* 0.1199 FIRE: 3 13:49:17 -1996.633514* 0.0828 FIRE: 4 13:49:17 -1996.641516* 0.0636 FIRE: 5 13:49:17 -1996.645841* 0.0558 FIRE: 6 13:49:17 -1996.647124* 0.0567 FIRE: 7 13:49:17 -1996.647356* 0.0548 FIRE: 8 13:49:17 -1996.647792* 0.0510 FIRE: 9 13:49:17 -1996.648381* 0.0455 FIRE: 10 13:49:17 -1996.649055* 0.0386 FIRE: 11 13:49:17 -1996.649740* 0.0303 FIRE: 12 13:49:17 -1996.650364* 0.0228 FIRE: 13 13:49:17 -1996.650871* 0.0180 FIRE: 14 13:49:17 -1996.651262* 0.0130 FIRE: 15 13:49:17 -1996.651499* 0.0177 FIRE: 16 13:49:17 -1996.651605* 0.0241 FIRE: 17 13:49:17 -1996.651665* 0.0282 FIRE: 18 13:49:17 -1996.651688* 0.0279 FIRE: 19 13:49:17 -1996.651733* 0.0271 FIRE: 20 13:49:17 -1996.651796* 0.0260 FIRE: 21 13:49:17 -1996.651874* 0.0245 FIRE: 22 13:49:17 -1996.651961* 0.0228 FIRE: 23 13:49:17 -1996.652053* 0.0207 FIRE: 24 13:49:17 -1996.652142* 0.0184 FIRE: 25 13:49:18 -1996.652234* 0.0156 FIRE: 26 13:49:18 -1996.652320* 0.0123 FIRE: 27 13:49:18 -1996.652390* 0.0086 FIRE: 28 13:49:18 -1996.652438* 0.0062 FIRE: 29 13:49:18 -1996.652464* 0.0074 FIRE: 30 13:49:18 -1996.652480* 0.0086 FIRE: 31 13:49:18 -1996.652500* 0.0109 FIRE: 32 13:49:18 -1996.652536* 0.0117 FIRE: 33 13:49:18 -1996.652589* 0.0108 FIRE: 34 13:49:18 -1996.652642* 0.0080 FIRE: 35 13:49:18 -1996.652666* 0.0036 FIRE: 36 13:49:18 -1996.652668* 0.0035 FIRE: 37 13:49:18 -1996.652671* 0.0032 FIRE: 38 13:49:18 -1996.652675* 0.0030 FIRE: 39 13:49:18 -1996.652679* 0.0027 FIRE: 40 13:49:18 -1996.652683* 0.0024 FIRE: 41 13:49:18 -1996.652687* 0.0020 FIRE: 42 13:49:18 -1996.652690* 0.0015 FIRE: 43 13:49:18 -1996.652692* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773216 Iterations: 202 Function evaluations: 422 Current VFE: 2.7732155618787147 Energy of Supercell: -2007.4653695358013 Unrelaxed Cell Volume: 3694.977888438054 Current Relaxed Cell Volume: 3688.5905715816752 Current Relaxation Volume: 6.387316856378675 Current Cell: [[ 1.37980109e+01 0.00000000e+00 0.00000000e+00] [-6.89900467e+00 1.19494284e+01 0.00000000e+00] [-2.15473993e-05 1.50098880e-04 2.23715892e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:21 -1996.662292* 0.0070 FIRE: 1 13:49:21 -1996.662298* 0.0065 FIRE: 2 13:49:21 -1996.662309* 0.0055 FIRE: 3 13:49:21 -1996.662320* 0.0042 FIRE: 4 13:49:21 -1996.662330* 0.0025 FIRE: 5 13:49:21 -1996.662336* 0.0013 FIRE: 6 13:49:21 -1996.662338* 0.0011 FIRE: 7 13:49:21 -1996.662338* 0.0011 FIRE: 8 13:49:21 -1996.662338* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773170 Iterations: 271 Function evaluations: 525 Current VFE: 2.7731695947315984 Energy of Supercell: -2007.4653695358013 Unrelaxed Cell Volume: 3694.977888438054 Current Relaxed Cell Volume: 3688.5580695278386 Current Relaxation Volume: 6.4198189102153265 Current Cell: [[ 1.37979723e+01 0.00000000e+00 0.00000000e+00] [-6.89898532e+00 1.19493947e+01 0.00000000e+00] [-3.50401940e-05 4.46404099e-06 2.23715178e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:24 -1996.662338* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773170 Iterations: 198 Function evaluations: 413 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:26 -1996.662338* 0.0010 FIRE: 1 13:49:26 -1996.662339* 0.0008 FIRE: 2 13:49:26 -1996.662339* 0.0006 FIRE: 3 13:49:26 -1996.662340* 0.0004 FIRE: 4 13:49:26 -1996.662340* 0.0003 FIRE: 5 13:49:26 -1996.662341* 0.0004 FIRE: 6 13:49:26 -1996.662341* 0.0004 FIRE: 7 13:49:26 -1996.662341* 0.0004 FIRE: 8 13:49:26 -1996.662341* 0.0004 FIRE: 9 13:49:26 -1996.662341* 0.0004 FIRE: 10 13:49:26 -1996.662341* 0.0003 FIRE: 11 13:49:26 -1996.662341* 0.0003 FIRE: 12 13:49:26 -1996.662341* 0.0003 FIRE: 13 13:49:26 -1996.662341* 0.0002 FIRE: 14 13:49:26 -1996.662341* 0.0002 FIRE: 15 13:49:26 -1996.662341* 0.0002 FIRE: 16 13:49:26 -1996.662341* 0.0002 FIRE: 17 13:49:26 -1996.662341* 0.0002 FIRE: 18 13:49:26 -1996.662341* 0.0002 FIRE: 19 13:49:26 -1996.662341* 0.0001 FIRE: 20 13:49:26 -1996.662341* 0.0001 Optimization terminated successfully. Current function value: 2.773167 Iterations: 280 Function evaluations: 569 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.77316687909547 Vacancy Formation Energy (unrelaxed): 2.8276085644367868 Unrelaxed Cell Volume: 3694.977888438054 Relaxed Cell Volume: 3688.5580695278386 Relaxation Volume: 6.4198189102153265 Relaxed Cell Vector: [13.797977939961065, -6.898989057085659, 11.949399996503518, -3.1308609642412025e-05, 4.792003552791164e-06, 22.371501323035623] Unrelaxed Cell Vector: [13.805805630598476, -6.902902815299238, 11.956178395808521, 0.0, 0.0, 22.38503112825895] Relaxed Cell: [[ 1.37979779e+01 0.00000000e+00 0.00000000e+00] [-6.89898906e+00 1.19494000e+01 0.00000000e+00] [-3.13086096e-05 4.79200355e-06 2.23715013e+01]] Unrelaxed Cell: [[13.80580563 0. 0. ] [-6.90290282 11.9561784 0. ] [ 0. 0. 22.38503113]] Supercell Size: 6 Unrelaxed Cell: [[16.56696676 0. 0. ] [-8.28348338 14.34741407 0. ] [ 0. 0. 26.86203735]] Unrelaxed Cell Vector: [16.56696675671817, -8.283483378359085, 14.347414074970224, 0.0, 0.0, 26.86203735391074] Unrelaxed Cell Energy: -3468.9001585581364 Energy of Unrelaxed Cell With Vacancy: -3468.9001585581364 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:28 -3458.042689* 0.1614 FIRE: 1 13:49:28 -3458.048477* 0.1471 FIRE: 2 13:49:28 -3458.058132* 0.1199 FIRE: 3 13:49:28 -3458.068649* 0.0828 FIRE: 4 13:49:28 -3458.077247* 0.0638 FIRE: 5 13:49:28 -3458.082592* 0.0564 FIRE: 6 13:49:28 -3458.085121* 0.0460 FIRE: 7 13:49:28 -3458.085978* 0.0575 FIRE: 8 13:49:28 -3458.086212* 0.0556 FIRE: 9 13:49:28 -3458.086652* 0.0518 FIRE: 10 13:49:28 -3458.087246* 0.0463 FIRE: 11 13:49:28 -3458.087923* 0.0393 FIRE: 12 13:49:28 -3458.088608* 0.0310 FIRE: 13 13:49:28 -3458.089228* 0.0218 FIRE: 14 13:49:28 -3458.089723* 0.0121 FIRE: 15 13:49:28 -3458.090090* 0.0088 FIRE: 16 13:49:28 -3458.090282* 0.0113 FIRE: 17 13:49:28 -3458.090323* 0.0204 FIRE: 18 13:49:28 -3458.090336* 0.0201 FIRE: 19 13:49:28 -3458.090362* 0.0197 FIRE: 20 13:49:28 -3458.090398* 0.0190 FIRE: 21 13:49:28 -3458.090444* 0.0181 FIRE: 22 13:49:28 -3458.090496* 0.0170 FIRE: 23 13:49:28 -3458.090554* 0.0157 FIRE: 24 13:49:28 -3458.090612* 0.0142 FIRE: 25 13:49:28 -3458.090677* 0.0125 FIRE: 26 13:49:28 -3458.090743* 0.0104 FIRE: 27 13:49:28 -3458.090808* 0.0080 FIRE: 28 13:49:28 -3458.090867* 0.0053 FIRE: 29 13:49:28 -3458.090918* 0.0054 FIRE: 30 13:49:28 -3458.090965* 0.0063 FIRE: 31 13:49:28 -3458.091013* 0.0068 FIRE: 32 13:49:28 -3458.091072* 0.0068 FIRE: 33 13:49:28 -3458.091146* 0.0066 FIRE: 34 13:49:28 -3458.091227* 0.0051 FIRE: 35 13:49:28 -3458.091295* 0.0032 FIRE: 36 13:49:28 -3458.091325* 0.0028 FIRE: 37 13:49:28 -3458.091312* 0.0039 FIRE: 38 13:49:28 -3458.091315* 0.0037 FIRE: 39 13:49:28 -3458.091319* 0.0034 FIRE: 40 13:49:28 -3458.091325* 0.0029 FIRE: 41 13:49:28 -3458.091331* 0.0023 FIRE: 42 13:49:28 -3458.091336* 0.0016 FIRE: 43 13:49:28 -3458.091339* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773360 Iterations: 187 Function evaluations: 411 Current VFE: 2.7733604332638606 Energy of Supercell: -3468.9001585581364 Unrelaxed Cell Volume: 6384.9217912209515 Current Relaxed Cell Volume: 6378.518557431734 Current Relaxation Volume: 6.403233789217666 Current Cell: [[ 1.65615045e+01 0.00000000e+00 0.00000000e+00] [-8.28075240e+00 1.43426838e+01 0.00000000e+00] [ 1.34687007e-04 -2.27318998e-05 2.68528020e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:31 -3458.096937* 0.0042 FIRE: 1 13:49:31 -3458.096939* 0.0039 FIRE: 2 13:49:31 -3458.096943* 0.0034 FIRE: 3 13:49:31 -3458.096948* 0.0026 FIRE: 4 13:49:31 -3458.096952* 0.0017 FIRE: 5 13:49:31 -3458.096955* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773342 Iterations: 214 Function evaluations: 455 Current VFE: 2.773341831061316 Energy of Supercell: -3468.9001585581364 Unrelaxed Cell Volume: 6384.9217912209515 Current Relaxed Cell Volume: 6378.503145000471 Current Relaxation Volume: 6.418646220480696 Current Cell: [[ 1.65614938e+01 0.00000000e+00 0.00000000e+00] [-8.28074738e+00 1.43426742e+01 0.00000000e+00] [ 6.88784677e-06 -4.33341741e-05 2.68527727e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:34 -3458.096955* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773342 Iterations: 213 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:38 -3458.096955* 0.0008 FIRE: 1 13:49:38 -3458.096955* 0.0008 FIRE: 2 13:49:38 -3458.096956* 0.0007 FIRE: 3 13:49:38 -3458.096956* 0.0006 FIRE: 4 13:49:38 -3458.096957* 0.0005 FIRE: 5 13:49:38 -3458.096958* 0.0004 FIRE: 6 13:49:38 -3458.096958* 0.0003 FIRE: 7 13:49:38 -3458.096958* 0.0003 FIRE: 8 13:49:38 -3458.096958* 0.0002 FIRE: 9 13:49:38 -3458.096958* 0.0003 FIRE: 10 13:49:38 -3458.096958* 0.0003 FIRE: 11 13:49:38 -3458.096958* 0.0003 FIRE: 12 13:49:38 -3458.096959* 0.0003 FIRE: 13 13:49:38 -3458.096959* 0.0002 FIRE: 14 13:49:38 -3458.096959* 0.0002 FIRE: 15 13:49:38 -3458.096959* 0.0002 FIRE: 16 13:49:38 -3458.096959* 0.0002 FIRE: 17 13:49:38 -3458.096959* 0.0001 FIRE: 18 13:49:38 -3458.096959* 0.0001 FIRE: 19 13:49:38 -3458.096959* 0.0001 FIRE: 20 13:49:38 -3458.096959* 0.0001 Optimization terminated successfully. Current function value: 2.773338 Iterations: 259 Function evaluations: 563 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.773338277798757 Vacancy Formation Energy (unrelaxed): 2.8276085644401974 Unrelaxed Cell Volume: 6384.9217912209515 Relaxed Cell Volume: 6378.503145000471 Relaxation Volume: 6.418646220480696 Relaxed Cell Vector: [16.56149371989623, -8.28074697742696, 14.342674551446724, 1.0628362951515824e-05, -1.248589837333219e-06, 26.852756215051983] Unrelaxed Cell Vector: [16.56696675671817, -8.283483378359085, 14.347414074970224, 0.0, 0.0, 26.86203735391074] Relaxed Cell: [[ 1.65614937e+01 0.00000000e+00 0.00000000e+00] [-8.28074698e+00 1.43426746e+01 0.00000000e+00] [ 1.06283630e-05 -1.24858984e-06 2.68527562e+01]] Unrelaxed Cell: [[16.56696676 0. 0. ] [-8.28348338 14.34741407 0. ] [ 0. 0. 26.86203735]] Supercell Size: 7 Unrelaxed Cell: [[19.32812788 0. 0. ] [-9.66406394 16.73864975 0. ] [ 0. 0. 31.33904358]] Unrelaxed Cell Vector: [19.328127882837865, -9.664063941418933, 16.73864975413193, 0.0, 0.0, 31.339043579562528] Unrelaxed Cell Energy: -5508.484974005867 Energy of Unrelaxed Cell With Vacancy: -5508.484974005867 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:44 -5497.627504* 0.1614 FIRE: 1 13:49:44 -5497.633292* 0.1471 FIRE: 2 13:49:44 -5497.642952* 0.1199 FIRE: 3 13:49:44 -5497.653492* 0.0829 FIRE: 4 13:49:44 -5497.662179* 0.0638 FIRE: 5 13:49:44 -5497.667762* 0.0565 FIRE: 6 13:49:44 -5497.670759* 0.0445 FIRE: 7 13:49:44 -5497.672310* 0.0553 FIRE: 8 13:49:44 -5497.672975* 0.0549 FIRE: 9 13:49:44 -5497.673216* 0.0530 FIRE: 10 13:49:44 -5497.673669* 0.0492 FIRE: 11 13:49:44 -5497.674280* 0.0438 FIRE: 12 13:49:44 -5497.674976* 0.0368 FIRE: 13 13:49:44 -5497.675679* 0.0287 FIRE: 14 13:49:44 -5497.676314* 0.0197 FIRE: 15 13:49:44 -5497.676822* 0.0113 FIRE: 16 13:49:44 -5497.677199* 0.0097 FIRE: 17 13:49:44 -5497.677397* 0.0099 FIRE: 18 13:49:44 -5497.677433* 0.0182 FIRE: 19 13:49:44 -5497.677445* 0.0179 FIRE: 20 13:49:44 -5497.677468* 0.0173 FIRE: 21 13:49:44 -5497.677502* 0.0165 FIRE: 22 13:49:44 -5497.677544* 0.0155 FIRE: 23 13:49:44 -5497.677591* 0.0142 FIRE: 24 13:49:44 -5497.677642* 0.0127 FIRE: 25 13:49:44 -5497.677693* 0.0111 FIRE: 26 13:49:44 -5497.677747* 0.0091 FIRE: 27 13:49:44 -5497.677802* 0.0067 FIRE: 28 13:49:44 -5497.677851* 0.0041 FIRE: 29 13:49:44 -5497.677892* 0.0031 FIRE: 30 13:49:44 -5497.677925* 0.0041 FIRE: 31 13:49:44 -5497.677952* 0.0053 FIRE: 32 13:49:44 -5497.677982* 0.0062 FIRE: 33 13:49:44 -5497.678022* 0.0067 FIRE: 34 13:49:44 -5497.678076* 0.0062 FIRE: 35 13:49:44 -5497.678138* 0.0045 FIRE: 36 13:49:44 -5497.678191* 0.0028 FIRE: 37 13:49:44 -5497.678216* 0.0027 FIRE: 38 13:49:44 -5497.678211* 0.0051 FIRE: 39 13:49:44 -5497.678213* 0.0049 FIRE: 40 13:49:44 -5497.678218* 0.0044 FIRE: 41 13:49:44 -5497.678224* 0.0038 FIRE: 42 13:49:44 -5497.678230* 0.0029 FIRE: 43 13:49:44 -5497.678235* 0.0020 FIRE: 44 13:49:44 -5497.678238* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773338 Iterations: 209 Function evaluations: 431 Current VFE: 2.773338201733168 Energy of Supercell: -5508.484974005867 Unrelaxed Cell Volume: 10139.01932587403 Current Relaxed Cell Volume: 10132.609279190216 Current Relaxation Volume: 6.410046683813562 Current Cell: [[ 1.93240953e+01 0.00000000e+00 0.00000000e+00] [-9.66204750e+00 1.67351577e+01 0.00000000e+00] [ 8.70887377e-05 -2.67150024e-06 3.13323030e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:49 -5497.681774* 0.0032 FIRE: 1 13:49:49 -5497.681776* 0.0030 FIRE: 2 13:49:49 -5497.681778* 0.0026 FIRE: 3 13:49:49 -5497.681781* 0.0021 FIRE: 4 13:49:50 -5497.681784* 0.0015 FIRE: 5 13:49:50 -5497.681786* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773326 Iterations: 199 Function evaluations: 410 Current VFE: 2.773326214257395 Energy of Supercell: -5508.484974005867 Unrelaxed Cell Volume: 10139.01932587403 Current Relaxed Cell Volume: 10132.597778861586 Current Relaxation Volume: 6.421547012443625 Current Cell: [[ 1.93240907e+01 0.00000000e+00 0.00000000e+00] [-9.66204706e+00 1.67351526e+01 0.00000000e+00] [ 8.34993273e-05 -2.82192457e-06 3.13322843e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:53 -5497.681786* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.773326 Iterations: 205 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:57 -5497.681786* 0.0008 FIRE: 1 13:49:57 -5497.681787* 0.0008 FIRE: 2 13:49:57 -5497.681787* 0.0007 FIRE: 3 13:49:57 -5497.681787* 0.0006 FIRE: 4 13:49:57 -5497.681788* 0.0005 FIRE: 5 13:49:57 -5497.681788* 0.0004 FIRE: 6 13:49:57 -5497.681789* 0.0003 FIRE: 7 13:49:57 -5497.681789* 0.0002 FIRE: 8 13:49:57 -5497.681789* 0.0001 FIRE: 9 13:49:57 -5497.681789* 0.0002 FIRE: 10 13:49:57 -5497.681789* 0.0002 FIRE: 11 13:49:57 -5497.681789* 0.0002 FIRE: 12 13:49:57 -5497.681789* 0.0002 FIRE: 13 13:49:57 -5497.681789* 0.0002 FIRE: 14 13:49:57 -5497.681789* 0.0002 FIRE: 15 13:49:57 -5497.681789* 0.0002 FIRE: 16 13:49:57 -5497.681789* 0.0001 FIRE: 17 13:49:57 -5497.681789* 0.0001 FIRE: 18 13:49:57 -5497.681789* 0.0001 FIRE: 19 13:49:57 -5497.681789* 0.0001 FIRE: 20 13:49:57 -5497.681789* 0.0001 Optimization terminated successfully. Current function value: 2.773323 Iterations: 288 Function evaluations: 583 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.773323027373408 Vacancy Formation Energy (unrelaxed): 2.827608564437469 Unrelaxed Cell Volume: 10139.01932587403 Relaxed Cell Volume: 10132.597778861586 Relaxation Volume: 6.421547012443625 Relaxed Cell Vector: [19.32408903152926, -9.66204609361509, 16.735151539812662, -8.053463466847602e-07, -4.4975511872838534e-06, 31.33227449668386] Unrelaxed Cell Vector: [19.328127882837865, -9.664063941418933, 16.73864975413193, 0.0, 0.0, 31.339043579562528] Relaxed Cell: [[ 1.93240890e+01 0.00000000e+00 0.00000000e+00] [-9.66204609e+00 1.67351515e+01 0.00000000e+00] [-8.05346347e-07 -4.49755119e-06 3.13322745e+01]] Unrelaxed Cell: [[19.32812788 0. 0. ] [-9.66406394 16.73864975 0. ] [ 0. 0. 31.33904358]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.8276085644367868, 2.8276085644401974, 2.827608564437469] Formation Energy By Size: [2.77316687909547, 2.773338277798757, 2.773323027373408] Relaxation Volume By Size: [6.4198189102153265, 6.418646220480696, 6.421547012443625] [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: [2.82760856 2.82760856] Fitting Results: (array([ 2.82760856e+00, -1.01201603e-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: [2.77316688 2.77333828] Fitting Results: (array([ 2.77357372, -0.05085456]), 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: [6.41981891 6.41864622] Fitting Results: (array([6.41703538, 0.34794091]), 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: [2.82760856 2.82760856] Fitting Results: (array([2.82760856e+00, 1.59154597e-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: [2.77333828 2.77332303] Fitting Results: (array([2.77329709, 0.00889664]), 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: [6.41864622 6.42154701] Fitting Results: (array([ 6.42648064, -1.69223524]), 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: [2.82760856 2.82760856 2.82760856] Fitting Results: (array([ 2.82760856e+00, -2.56121187e-10]), array([5.63521468e-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: [2.77316688 2.77333828 2.77332303] Fitting Results: (array([ 2.7734497 , -0.03351094]), array([2.96804197e-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: [6.41981891 6.41864622 6.42154701] Fitting Results: (array([ 6.42126967, -0.24424876]), array([3.46028662e-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: [2.82760856 2.82760856 2.82760856] Fitting Results: (array([ 2.82760856e+00, 1.55553049e-08, -6.74043289e-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: [2.77316688 2.77333828 2.77332303] Fitting Results: (array([ 2.77300708, 0.32935887, -1.546919 ]), 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: [6.41981891 6.41864622 6.42154701] Fitting Results: (array([ 6.43638293, -12.63426419, 52.81880762]), 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: [2.82760856 2.82760856 2.82760856] Fitting Results: (array([ 2.82760856e+00, 7.96152540e-09, -1.58013029e-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: [2.77316688 2.77333828 2.77332303] Fitting Results: (array([ 2.77308666, 0.15508279, -3.62637476]), 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: [6.41981891 6.41864622 6.42154701] Fitting Results: (array([ 6.43366577, -6.68369118, 123.82082736]), 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: [2.82760856 2.82760856 2.82760856] Fitting Results: (array([ 2.82760856e+00, 5.45519395e-09, -5.12052512e-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: [2.77316688 2.77333828 2.77332303] Fitting Results: (array([ 2.77313847, 0.09756287, -11.75152657]), 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: [6.41981891 6.41864622 6.42154701] Fitting Results: (array([ 6.4318965 , -4.71970101, 401.25023974]), 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: [[2.827608564444883, 2.827608564432829], [2.8276085644394797], [2.8276085644201916], [2.8276085644236595], [2.8276085644259177]] Formation Energy Fits By Size: [[2.773573715577998, 2.7732970896421048], [2.773449704842643], [2.773007078580281], [2.773086656696634], [2.773138473853177]] Relaxation Volume Fits By Size: [[6.417035382933126, 6.426480642868764], [6.421269670027226], [6.436382931510963], [6.43366577488678], [6.431896502923604]] [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" 2.827608564432829 "source-unit" "eV" "source-std-uncert-value" 3.1868839869526254e-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" 2.761161126119695 "source-unit" "angstrom" } "host-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "host-c" { "source-value" 4.47700622565179 "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" 8.029861478142054 "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" 2.761161126119695 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.47700622565179 "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" 2.7732970896421048 "source-unit" "eV" "source-std-uncert-value" 0.0002900285713676963 } "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" 2.761161126119695 "source-unit" "angstrom" } "host-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "host-c" { "source-value" 4.47700622565179 "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" 8.029861478142054 "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" 2.761161126119695 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.47700622565179 "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" 6.426480642868764 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010962770429597453 } "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" 2.761161126119695 "source-unit" "angstrom" } "host-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "host-c" { "source-value" 4.47700622565179 "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" ] } } ]