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: Ba bcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004 [5.079688191413879] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[25.39844096 0. 0. ] [ 0. 25.39844096 0. ] [ 0. 0. 25.39844096]] Unrelaxed Cell Vector: [25.398440957069397, 0.0, 25.398440957069397, 0.0, 0.0, 25.398440957069397] Unrelaxed Cell Energy: -404.2686094830693 Energy of Unrelaxed Cell With Vacancy: -404.2686094830693 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:42 -401.034461* 0.3161 FIRE: 1 18:32:43 -401.042864* 0.3119 FIRE: 2 18:32:43 -401.059160* 0.3037 FIRE: 3 18:32:43 -401.082374* 0.2915 FIRE: 4 18:32:43 -401.111162* 0.2757 FIRE: 5 18:32:43 -401.143944* 0.2567 FIRE: 6 18:32:43 -401.179062* 0.2349 FIRE: 7 18:32:43 -401.214940* 0.2110 FIRE: 8 18:32:43 -401.253890* 0.1828 FIRE: 9 18:32:43 -401.294521* 0.1504 FIRE: 10 18:32:43 -401.335421* 0.1149 FIRE: 11 18:32:43 -401.375685* 0.1080 FIRE: 12 18:32:43 -401.415401* 0.1188 FIRE: 13 18:32:43 -401.455013* 0.1180 FIRE: 14 18:32:43 -401.494575* 0.1014 FIRE: 15 18:32:43 -401.530564* 0.0677 FIRE: 16 18:32:43 -401.557944* 0.0433 FIRE: 17 18:32:43 -401.574578* 0.0457 FIRE: 18 18:32:43 -401.582800* 0.0569 FIRE: 19 18:32:43 -401.584984* 0.0544 FIRE: 20 18:32:43 -401.589104* 0.0495 FIRE: 21 18:32:43 -401.594706* 0.0425 FIRE: 22 18:32:43 -401.601197* 0.0357 FIRE: 23 18:32:43 -401.607939* 0.0322 FIRE: 24 18:32:43 -401.614364* 0.0277 FIRE: 25 18:32:43 -401.620003* 0.0224 FIRE: 26 18:32:43 -401.624960* 0.0154 FIRE: 27 18:32:43 -401.628740* 0.0107 FIRE: 28 18:32:43 -401.631011* 0.0144 FIRE: 29 18:32:43 -401.631717* 0.0154 FIRE: 30 18:32:43 -401.631826* 0.0153 FIRE: 31 18:32:43 -401.632037* 0.0151 FIRE: 32 18:32:43 -401.632339* 0.0149 FIRE: 33 18:32:43 -401.632714* 0.0145 FIRE: 34 18:32:43 -401.633144* 0.0141 FIRE: 35 18:32:43 -401.633605* 0.0135 FIRE: 36 18:32:43 -401.634077* 0.0128 FIRE: 37 18:32:43 -401.634586* 0.0119 FIRE: 38 18:32:43 -401.635109* 0.0107 FIRE: 39 18:32:43 -401.635616* 0.0091 FIRE: 40 18:32:43 -401.636082* 0.0071 FIRE: 41 18:32:43 -401.636494* 0.0058 FIRE: 42 18:32:43 -401.636862* 0.0046 FIRE: 43 18:32:43 -401.637211* 0.0047 FIRE: 44 18:32:43 -401.637581* 0.0051 FIRE: 45 18:32:43 -401.637984* 0.0058 FIRE: 46 18:32:43 -401.638382* 0.0061 FIRE: 47 18:32:43 -401.638717* 0.0044 FIRE: 48 18:32:43 -401.638826* 0.0037 FIRE: 49 18:32:43 -401.638837* 0.0036 FIRE: 50 18:32:43 -401.638859* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011807 Iterations: 301 Function evaluations: 572 Current VFE: 1.0118067387268752 Energy of Supercell: -404.2686094830693 Unrelaxed Cell Volume: 16384.04668879772 Current Relaxed Cell Volume: 16362.171146879564 Current Relaxation Volume: 21.87554191815616 Current Cell: [[ 2.53871325e+01 0.00000000e+00 0.00000000e+00] [ 3.03929030e-05 2.53871322e+01 0.00000000e+00] [ 6.84051842e-05 -1.20448647e-06 2.53871318e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:52 -401.639728* 0.0033 FIRE: 1 18:32:52 -401.639732* 0.0033 FIRE: 2 18:32:52 -401.639739* 0.0032 FIRE: 3 18:32:52 -401.639748* 0.0030 FIRE: 4 18:32:52 -401.639761* 0.0029 FIRE: 5 18:32:52 -401.639775* 0.0027 FIRE: 6 18:32:52 -401.639790* 0.0024 FIRE: 7 18:32:52 -401.639805* 0.0022 FIRE: 8 18:32:52 -401.639822* 0.0019 FIRE: 9 18:32:52 -401.639838* 0.0015 FIRE: 10 18:32:52 -401.639854* 0.0012 FIRE: 11 18:32:52 -401.639866* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011669 Iterations: 248 Function evaluations: 486 Current VFE: 1.0116692352100358 Energy of Supercell: -404.2686094830693 Unrelaxed Cell Volume: 16384.04668879772 Current Relaxed Cell Volume: 16362.176703495768 Current Relaxation Volume: 21.8699853019516 Current Cell: [[ 2.53871372e+01 0.00000000e+00 0.00000000e+00] [-6.12569951e-07 2.53871336e+01 0.00000000e+00] [-3.91990947e-08 -1.91091237e-06 2.53871342e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:56 -401.639866* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.011669 Iterations: 127 Function evaluations: 310 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:59 -401.639866* 0.0009 FIRE: 1 18:32:59 -401.639866* 0.0009 FIRE: 2 18:32:59 -401.639867* 0.0009 FIRE: 3 18:32:59 -401.639868* 0.0008 FIRE: 4 18:32:59 -401.639869* 0.0008 FIRE: 5 18:32:59 -401.639870* 0.0008 FIRE: 6 18:32:59 -401.639872* 0.0007 FIRE: 7 18:32:59 -401.639873* 0.0007 FIRE: 8 18:32:59 -401.639875* 0.0006 FIRE: 9 18:32:59 -401.639877* 0.0005 FIRE: 10 18:32:59 -401.639879* 0.0005 FIRE: 11 18:32:59 -401.639882* 0.0004 FIRE: 12 18:32:59 -401.639884* 0.0003 FIRE: 13 18:32:59 -401.639886* 0.0002 FIRE: 14 18:32:59 -401.639888* 0.0002 FIRE: 15 18:32:59 -401.639889* 0.0002 FIRE: 16 18:32:59 -401.639890* 0.0003 FIRE: 17 18:32:59 -401.639890* 0.0003 FIRE: 18 18:32:59 -401.639890* 0.0003 FIRE: 19 18:32:59 -401.639890* 0.0003 FIRE: 20 18:32:59 -401.639890* 0.0003 Optimization terminated successfully. Current function value: 1.011645 Iterations: 183 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.0116451270011453 Vacancy Formation Energy (unrelaxed): 1.6170744379313078 Unrelaxed Cell Volume: 16384.04668879772 Relaxed Cell Volume: 16362.176703495768 Relaxation Volume: 21.8699853019516 Relaxed Cell Vector: [25.387146317684525, -6.30735668814363e-07, 25.387145340094484, -3.9840408323265614e-08, -1.952415194679356e-06, 25.387146044066952] Unrelaxed Cell Vector: [25.398440957069397, 0.0, 25.398440957069397, 0.0, 0.0, 25.398440957069397] Relaxed Cell: [[ 2.53871463e+01 0.00000000e+00 0.00000000e+00] [-6.30735669e-07 2.53871453e+01 0.00000000e+00] [-3.98404083e-08 -1.95241519e-06 2.53871460e+01]] Unrelaxed Cell: [[25.39844096 0. 0. ] [ 0. 25.39844096 0. ] [ 0. 0. 25.39844096]] Supercell Size: 6 Unrelaxed Cell: [[30.47812915 0. 0. ] [ 0. 30.47812915 0. ] [ 0. 0. 30.47812915]] Unrelaxed Cell Vector: [30.478129148483276, 0.0, 30.478129148483276, 0.0, 0.0, 30.478129148483276] Unrelaxed Cell Energy: -698.5761571866079 Energy of Unrelaxed Cell With Vacancy: -698.5761571866079 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:04 -695.342008* 0.3161 FIRE: 1 18:33:04 -695.350412* 0.3119 FIRE: 2 18:33:04 -695.366709* 0.3037 FIRE: 3 18:33:04 -695.389924* 0.2915 FIRE: 4 18:33:04 -695.418714* 0.2757 FIRE: 5 18:33:04 -695.451500* 0.2567 FIRE: 6 18:33:04 -695.486624* 0.2349 FIRE: 7 18:33:04 -695.522511* 0.2110 FIRE: 8 18:33:04 -695.561476* 0.1828 FIRE: 9 18:33:04 -695.602130* 0.1505 FIRE: 10 18:33:04 -695.643064* 0.1149 FIRE: 11 18:33:04 -695.683374* 0.1080 FIRE: 12 18:33:04 -695.723142* 0.1189 FIRE: 13 18:33:04 -695.762802* 0.1180 FIRE: 14 18:33:04 -695.802435* 0.1016 FIRE: 15 18:33:04 -695.838412* 0.0679 FIRE: 16 18:33:04 -695.865931* 0.0433 FIRE: 17 18:33:04 -695.882465* 0.0457 FIRE: 18 18:33:04 -695.890607* 0.0565 FIRE: 19 18:33:04 -695.892772* 0.0540 FIRE: 20 18:33:04 -695.896858* 0.0492 FIRE: 21 18:33:04 -695.902418* 0.0422 FIRE: 22 18:33:04 -695.908872* 0.0358 FIRE: 23 18:33:04 -695.915601* 0.0322 FIRE: 24 18:33:04 -695.922046* 0.0278 FIRE: 25 18:33:04 -695.927807* 0.0224 FIRE: 26 18:33:04 -695.933076* 0.0155 FIRE: 27 18:33:04 -695.937463* 0.0119 FIRE: 28 18:33:04 -695.940758* 0.0141 FIRE: 29 18:33:04 -695.942960* 0.0152 FIRE: 30 18:33:04 -695.944292* 0.0248 FIRE: 31 18:33:04 -695.945244* 0.0323 FIRE: 32 18:33:04 -695.945506* 0.0317 FIRE: 33 18:33:04 -695.946011* 0.0305 FIRE: 34 18:33:04 -695.946723* 0.0288 FIRE: 35 18:33:04 -695.947591* 0.0265 FIRE: 36 18:33:04 -695.948558* 0.0238 FIRE: 37 18:33:04 -695.949560* 0.0208 FIRE: 38 18:33:04 -695.950539* 0.0174 FIRE: 39 18:33:04 -695.951532* 0.0135 FIRE: 40 18:33:04 -695.952470* 0.0103 FIRE: 41 18:33:04 -695.953286* 0.0082 FIRE: 42 18:33:04 -695.953906* 0.0069 FIRE: 43 18:33:04 -695.954324* 0.0075 FIRE: 44 18:33:04 -695.954618* 0.0076 FIRE: 45 18:33:04 -695.954925* 0.0082 FIRE: 46 18:33:04 -695.955379* 0.0084 FIRE: 47 18:33:04 -695.955998* 0.0079 FIRE: 48 18:33:04 -695.956645* 0.0051 FIRE: 49 18:33:04 -695.956991* 0.0039 FIRE: 50 18:33:04 -695.957020* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.001543 Iterations: 280 Function evaluations: 534 Current VFE: 1.0015425805075893 Energy of Supercell: -698.5761571866079 Unrelaxed Cell Volume: 28311.632678242484 Current Relaxed Cell Volume: 28289.411797020788 Current Relaxation Volume: 22.22088122169589 Current Cell: [[3.04701559e+01 0.00000000e+00 0.00000000e+00] [4.33933725e-05 3.04701521e+01 0.00000000e+00] [4.68096681e-05 4.60268530e-05 3.04701519e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:13 -695.957540* 0.0037 FIRE: 1 18:33:13 -695.957548* 0.0037 FIRE: 2 18:33:13 -695.957564* 0.0036 FIRE: 3 18:33:13 -695.957587* 0.0035 FIRE: 4 18:33:13 -695.957616* 0.0034 FIRE: 5 18:33:13 -695.957649* 0.0032 FIRE: 6 18:33:13 -695.957686* 0.0030 FIRE: 7 18:33:13 -695.957724* 0.0027 FIRE: 8 18:33:13 -695.957766* 0.0024 FIRE: 9 18:33:13 -695.957810* 0.0021 FIRE: 10 18:33:13 -695.957854* 0.0019 FIRE: 11 18:33:13 -695.957893* 0.0018 FIRE: 12 18:33:13 -695.957924* 0.0015 FIRE: 13 18:33:13 -695.957949* 0.0011 FIRE: 14 18:33:13 -695.957956* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.001127 Iterations: 165 Function evaluations: 368 Current VFE: 1.0011267501085968 Energy of Supercell: -698.5761571866079 Unrelaxed Cell Volume: 28311.632678242484 Current Relaxed Cell Volume: 28288.908674975737 Current Relaxation Volume: 22.724003266746877 Current Cell: [[3.04699730e+01 0.00000000e+00 0.00000000e+00] [4.42612135e-05 3.04699719e+01 0.00000000e+00] [4.59851611e-05 4.67418683e-05 3.04699730e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:22 -695.957956* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.001127 Iterations: 259 Function evaluations: 507 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -695.957956* 0.0009 FIRE: 1 18:33:31 -695.957956* 0.0009 FIRE: 2 18:33:31 -695.957957* 0.0008 FIRE: 3 18:33:31 -695.957958* 0.0008 FIRE: 4 18:33:31 -695.957960* 0.0008 FIRE: 5 18:33:31 -695.957961* 0.0007 FIRE: 6 18:33:31 -695.957963* 0.0006 FIRE: 7 18:33:31 -695.957965* 0.0006 FIRE: 8 18:33:31 -695.957966* 0.0005 FIRE: 9 18:33:31 -695.957968* 0.0004 FIRE: 10 18:33:31 -695.957970* 0.0004 FIRE: 11 18:33:31 -695.957971* 0.0003 FIRE: 12 18:33:31 -695.957972* 0.0002 FIRE: 13 18:33:31 -695.957972* 0.0002 FIRE: 14 18:33:31 -695.957972* 0.0002 FIRE: 15 18:33:31 -695.957972* 0.0002 FIRE: 16 18:33:31 -695.957972* 0.0002 FIRE: 17 18:33:31 -695.957972* 0.0002 FIRE: 18 18:33:31 -695.957972* 0.0002 FIRE: 19 18:33:31 -695.957972* 0.0002 FIRE: 20 18:33:31 -695.957972* 0.0002 Optimization terminated successfully. Current function value: 1.001110 Iterations: 299 Function evaluations: 605 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.0011103067570275 Vacancy Formation Energy (unrelaxed): 1.6170744379300004 Unrelaxed Cell Volume: 28311.632678242484 Relaxed Cell Volume: 28288.908674975737 Relaxation Volume: 22.724003266746877 Relaxed Cell Vector: [30.469977215600327, -6.191134701539769e-07, 30.469980745190632, 1.1433987829988384e-06, 6.354148091963923e-07, 30.46997799141782] Unrelaxed Cell Vector: [30.478129148483276, 0.0, 30.478129148483276, 0.0, 0.0, 30.478129148483276] Relaxed Cell: [[ 3.04699772e+01 0.00000000e+00 0.00000000e+00] [-6.19113470e-07 3.04699807e+01 0.00000000e+00] [ 1.14339878e-06 6.35414809e-07 3.04699780e+01]] Unrelaxed Cell: [[30.47812915 0. 0. ] [ 0. 30.47812915 0. ] [ 0. 0. 30.47812915]] Supercell Size: 7 Unrelaxed Cell: [[35.55781734 0. 0. ] [ 0. 35.55781734 0. ] [ 0. 0. 35.55781734]] Unrelaxed Cell Vector: [35.557817339897156, 0.0, 35.557817339897156, 0.0, 0.0, 35.557817339897156] Unrelaxed Cell Energy: -1109.3130644211303 Energy of Unrelaxed Cell With Vacancy: -1109.3130644211303 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:39 -1106.078916* 0.3161 FIRE: 1 18:33:39 -1106.087320* 0.3119 FIRE: 2 18:33:39 -1106.103616* 0.3037 FIRE: 3 18:33:40 -1106.126831* 0.2915 FIRE: 4 18:33:40 -1106.155621* 0.2757 FIRE: 5 18:33:40 -1106.188407* 0.2567 FIRE: 6 18:33:40 -1106.223530* 0.2349 FIRE: 7 18:33:40 -1106.259418* 0.2110 FIRE: 8 18:33:40 -1106.298382* 0.1828 FIRE: 9 18:33:40 -1106.339035* 0.1505 FIRE: 10 18:33:40 -1106.379970* 0.1149 FIRE: 11 18:33:40 -1106.420282* 0.1080 FIRE: 12 18:33:40 -1106.460057* 0.1188 FIRE: 13 18:33:40 -1106.499733* 0.1180 FIRE: 14 18:33:40 -1106.539401* 0.1015 FIRE: 15 18:33:40 -1106.575424* 0.0679 FIRE: 16 18:33:40 -1106.603048* 0.0432 FIRE: 17 18:33:40 -1106.619617* 0.0457 FIRE: 18 18:33:40 -1106.627741* 0.0565 FIRE: 19 18:33:40 -1106.629904* 0.0540 FIRE: 20 18:33:40 -1106.633986* 0.0491 FIRE: 21 18:33:40 -1106.639541* 0.0421 FIRE: 22 18:33:40 -1106.645989* 0.0357 FIRE: 23 18:33:40 -1106.652714* 0.0322 FIRE: 24 18:33:40 -1106.659154* 0.0278 FIRE: 25 18:33:40 -1106.664905* 0.0224 FIRE: 26 18:33:40 -1106.670156* 0.0155 FIRE: 27 18:33:40 -1106.674512* 0.0118 FIRE: 28 18:33:40 -1106.677774* 0.0142 FIRE: 29 18:33:40 -1106.679992* 0.0153 FIRE: 30 18:33:40 -1106.681492* 0.0248 FIRE: 31 18:33:40 -1106.682900* 0.0323 FIRE: 32 18:33:40 -1106.685010* 0.0351 FIRE: 33 18:33:40 -1106.688300* 0.0315 FIRE: 34 18:33:40 -1106.692278* 0.0211 FIRE: 35 18:33:40 -1106.695374* 0.0091 FIRE: 36 18:33:40 -1106.696341* 0.0103 FIRE: 37 18:33:40 -1106.696625* 0.0093 FIRE: 38 18:33:40 -1106.697120* 0.0073 FIRE: 39 18:33:40 -1106.697703* 0.0050 FIRE: 40 18:33:40 -1106.698246* 0.0034 FIRE: 41 18:33:40 -1106.698657* 0.0026 FIRE: 42 18:33:40 -1106.698907* 0.0041 FIRE: 43 18:33:40 -1106.699024* 0.0058 FIRE: 44 18:33:40 -1106.699058* 0.0062 FIRE: 45 18:33:40 -1106.699070* 0.0061 FIRE: 46 18:33:40 -1106.699092* 0.0058 FIRE: 47 18:33:40 -1106.699123* 0.0054 FIRE: 48 18:33:40 -1106.699160* 0.0048 FIRE: 49 18:33:40 -1106.699199* 0.0042 FIRE: 50 18:33:40 -1106.699238* 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.996407 Iterations: 330 Function evaluations: 620 Current VFE: 0.9964068181361654 Energy of Supercell: -1109.3130644211303 Unrelaxed Cell Volume: 44957.82411406099 Current Relaxed Cell Volume: 44935.04136023685 Current Relaxation Volume: 22.782753824139945 Current Cell: [[3.55518102e+01 0.00000000e+00 0.00000000e+00] [1.14977251e-05 3.55518103e+01 0.00000000e+00] [5.95166867e-06 1.78775687e-05 3.55518092e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:54 -1106.699583* 0.0035 FIRE: 1 18:33:54 -1106.699586* 0.0035 FIRE: 2 18:33:54 -1106.699593* 0.0034 FIRE: 3 18:33:54 -1106.699602* 0.0032 FIRE: 4 18:33:54 -1106.699614* 0.0030 FIRE: 5 18:33:54 -1106.699627* 0.0027 FIRE: 6 18:33:54 -1106.699641* 0.0024 FIRE: 7 18:33:54 -1106.699656* 0.0020 FIRE: 8 18:33:54 -1106.699672* 0.0016 FIRE: 9 18:33:54 -1106.699688* 0.0011 FIRE: 10 18:33:54 -1106.699704* 0.0006 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.996286 Iterations: 138 Function evaluations: 329 Current VFE: 0.9962863451439716 Energy of Supercell: -1109.3130644211303 Unrelaxed Cell Volume: 44957.82411406099 Current Relaxed Cell Volume: 44934.99281618516 Current Relaxation Volume: 22.831297875833116 Current Cell: [[3.55517989e+01 0.00000000e+00 0.00000000e+00] [1.15315747e-05 3.55517954e+01 0.00000000e+00] [6.17491704e-06 1.73245060e-05 3.55517970e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:07 -1106.699704* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.996286 Iterations: 135 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:14 -1106.699704* 0.0006 FIRE: 1 18:34:14 -1106.699704* 0.0006 FIRE: 2 18:34:14 -1106.699705* 0.0006 FIRE: 3 18:34:14 -1106.699707* 0.0006 FIRE: 4 18:34:14 -1106.699709* 0.0005 FIRE: 5 18:34:14 -1106.699712* 0.0005 FIRE: 6 18:34:14 -1106.699715* 0.0005 FIRE: 7 18:34:14 -1106.699719* 0.0004 FIRE: 8 18:34:14 -1106.699723* 0.0004 FIRE: 9 18:34:14 -1106.699728* 0.0004 FIRE: 10 18:34:14 -1106.699734* 0.0004 FIRE: 11 18:34:14 -1106.699741* 0.0004 FIRE: 12 18:34:14 -1106.699748* 0.0003 FIRE: 13 18:34:14 -1106.699755* 0.0003 FIRE: 14 18:34:14 -1106.699763* 0.0003 FIRE: 15 18:34:14 -1106.699771* 0.0003 FIRE: 16 18:34:14 -1106.699778* 0.0004 FIRE: 17 18:34:14 -1106.699784* 0.0004 FIRE: 18 18:34:14 -1106.699788* 0.0003 FIRE: 19 18:34:14 -1106.699789* 0.0001 FIRE: 20 18:34:14 -1106.699789* 0.0001 Optimization terminated successfully. Current function value: 0.996201 Iterations: 187 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.9962009710886832 Vacancy Formation Energy (unrelaxed): 1.6170744379323878 Unrelaxed Cell Volume: 44957.82411406099 Relaxed Cell Volume: 44934.99281618516 Relaxation Volume: 22.831297875833116 Relaxed Cell Vector: [35.55178979169101, 1.1734424207767288e-05, 35.55179068042365, 6.309296331361693e-06, 1.6978304161718523e-05, 35.55179148999046] Unrelaxed Cell Vector: [35.557817339897156, 0.0, 35.557817339897156, 0.0, 0.0, 35.557817339897156] Relaxed Cell: [[3.55517898e+01 0.00000000e+00 0.00000000e+00] [1.17344242e-05 3.55517907e+01 0.00000000e+00] [6.30929633e-06 1.69783042e-05 3.55517915e+01]] Unrelaxed Cell: [[35.55781734 0. 0. ] [ 0. 35.55781734 0. ] [ 0. 0. 35.55781734]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6170744379313078, 1.6170744379300004, 1.6170744379323878] Formation Energy By Size: [1.0116451270011453, 1.0011103067570275, 0.9962009710886832] Relaxation Volume By Size: [21.8699853019516, 22.724003266746877, 22.831297875833116] [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: [1.61707444 1.61707444] Fitting Results: (array([1.61707444e+00, 3.87961221e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.01164513 1.00111031] Fitting Results: (array([0.9866394, 3.1257159]), 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: [21.8699853 22.72400327] Fitting Results: (array([ 23.89710487, -253.3899456 ]), 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: [1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, -1.39278591e-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: [1.00111031 0.99620097] Fitting Results: (array([0.98785123, 2.86395954]), 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: [22.72400327 22.83129788] Fitting Results: (array([ 23.0137832 , -62.59246455]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, -1.28920152e-10]), array([2.63609648e-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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([0.98718266, 3.04973745]), array([5.69601641e-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: [21.8699853 22.72400327 22.83129788] Fitting Results: (array([ 23.50111391, -198.00830696]), array([0.0302637]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, -1.09431716e-08, 4.61013037e-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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([0.98912171, 1.46008777, 6.77669863]), 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: [21.8699853 22.72400327 22.83129788] Fitting Results: (array([ 22.08772015, 960.70719765, -4939.62026986]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, -5.74939331e-09, 1.08073276e-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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([ 0.98877309, 2.22355143, 15.88631907]), 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: [21.8699853 22.72400327 22.83129788] Fitting Results: (array([ 22.34182892, 404.20900376, -11579.73639064]), 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: [1.61707444 1.61707444 1.61707444] Fitting Results: (array([ 1.61707444e+00, -4.03518370e-09, 3.50219174e-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: [1.01164513 1.00111031 0.99620097] Fitting Results: (array([ 0.98854609, 2.47553306, 51.48075223]), 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: [21.8699853 22.72400327 22.83129788] Fitting Results: (array([ 2.25072914e+01, 2.20536443e+02, -3.75249633e+04]), 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: [[1.6170744379282045, 1.6170744379364481], [1.6170744379319006], [1.617074437945091], [1.61707443794272], [1.6170744379411761]] Formation Energy Fits By Size: [[0.9866393998282943, 0.9878512348338615], [0.9871826625187036], [0.9891217070171173], [0.9887730934760154], [0.9885460943554025]] Relaxation Volume Fits By Size: [[23.89710486674039, 23.01378319522388], [23.5011139062877], [22.08772015250496], [22.341828916837628], [22.507291411097455]] [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" 1.6170744379364481 "source-unit" "eV" "source-std-uncert-value" 8.537405528841234e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-c" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.617074437932475 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ba" ] } } { "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" 0.9878512348338615 "source-unit" "eV" "source-std-uncert-value" 0.001273337464203109 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-c" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.617074437932475 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ba" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 23.01378319522388 "source-unit" "angstrom^3" "source-std-uncert-value" 0.9263870749942199 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-b" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-c" { "source-value" 5.079688191413879 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } } ]