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: Ti hcp MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 [2.909364727698272, 4.750972705674727] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.54682364 0. 0. ] [-7.27341182 12.59791882 0. ] [ 0. 0. 23.75486353]] Unrelaxed Cell Vector: [14.54682363849136, -7.27341181924568, 12.597918815305496, 0.0, 0.0, 23.754863528373633] Unrelaxed Cell Energy: -1207.2493207486252 Energy of Unrelaxed Cell With Vacancy: -1207.2493207486252 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:48 -1200.097309* 0.1456 FIRE: 1 13:21:48 -1200.101519* 0.1401 FIRE: 2 13:21:48 -1200.109340* 0.1294 FIRE: 3 13:21:48 -1200.119666* 0.1141 FIRE: 4 13:21:48 -1200.131062* 0.0952 FIRE: 5 13:21:48 -1200.141990* 0.0737 FIRE: 6 13:21:48 -1200.151069* 0.0516 FIRE: 7 13:21:48 -1200.157331* 0.0319 FIRE: 8 13:21:48 -1200.160603* 0.0250 FIRE: 9 13:21:48 -1200.160560* 0.0411 FIRE: 10 13:21:48 -1200.160693* 0.0403 FIRE: 11 13:21:48 -1200.160950* 0.0386 FIRE: 12 13:21:48 -1200.161313* 0.0362 FIRE: 13 13:21:48 -1200.161757* 0.0331 FIRE: 14 13:21:48 -1200.162251* 0.0294 FIRE: 15 13:21:48 -1200.162762* 0.0251 FIRE: 16 13:21:48 -1200.163258* 0.0204 FIRE: 17 13:21:48 -1200.163753* 0.0151 FIRE: 18 13:21:48 -1200.164199* 0.0094 FIRE: 19 13:21:48 -1200.164541* 0.0076 FIRE: 20 13:21:48 -1200.164738* 0.0076 FIRE: 21 13:21:48 -1200.164793* 0.0121 FIRE: 22 13:21:48 -1200.164801* 0.0119 FIRE: 23 13:21:48 -1200.164818* 0.0116 FIRE: 24 13:21:48 -1200.164842* 0.0110 FIRE: 25 13:21:48 -1200.164872* 0.0104 FIRE: 26 13:21:48 -1200.164907* 0.0095 FIRE: 27 13:21:48 -1200.164946* 0.0086 FIRE: 28 13:21:48 -1200.164986* 0.0075 FIRE: 29 13:21:48 -1200.165031* 0.0063 FIRE: 30 13:21:48 -1200.165079* 0.0053 FIRE: 31 13:21:48 -1200.165126* 0.0043 FIRE: 32 13:21:48 -1200.165171* 0.0037 FIRE: 33 13:21:48 -1200.165211* 0.0029 FIRE: 34 13:21:48 -1200.165244* 0.0026 FIRE: 35 13:21:48 -1200.165275* 0.0039 FIRE: 36 13:21:48 -1200.165306* 0.0046 FIRE: 37 13:21:48 -1200.165341* 0.0046 FIRE: 38 13:21:48 -1200.165376* 0.0037 FIRE: 39 13:21:48 -1200.165405* 0.0024 FIRE: 40 13:21:48 -1200.165416* 0.0018 FIRE: 41 13:21:48 -1200.165417* 0.0017 FIRE: 42 13:21:48 -1200.165418* 0.0016 FIRE: 43 13:21:48 -1200.165420* 0.0014 FIRE: 44 13:21:48 -1200.165423* 0.0011 FIRE: 45 13:21:48 -1200.165425* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702704 Iterations: 246 Function evaluations: 485 Current VFE: 1.702703862123144 Energy of Supercell: -1207.2493207486252 Unrelaxed Cell Volume: 4353.309240200518 Current Relaxed Cell Volume: 4344.832444723036 Current Relaxation Volume: 8.476795477481573 Current Cell: [[ 1.46486181e+01 0.00000000e+00 0.00000000e+00] [-7.32430927e+00 1.26860753e+01 0.00000000e+00] [ 1.50216323e-04 -4.45868293e-05 2.33802467e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:53 -1200.717620* 0.0439 FIRE: 1 13:21:53 -1200.717800* 0.0425 FIRE: 2 13:21:53 -1200.718137* 0.0397 FIRE: 3 13:21:53 -1200.718586* 0.0358 FIRE: 4 13:21:53 -1200.719093* 0.0311 FIRE: 5 13:21:54 -1200.719601* 0.0259 FIRE: 6 13:21:54 -1200.720068* 0.0208 FIRE: 7 13:21:54 -1200.720467* 0.0165 FIRE: 8 13:21:54 -1200.720823* 0.0135 FIRE: 9 13:21:54 -1200.721123* 0.0124 FIRE: 10 13:21:54 -1200.721362* 0.0121 FIRE: 11 13:21:54 -1200.721526* 0.0118 FIRE: 12 13:21:54 -1200.721595* 0.0108 FIRE: 13 13:21:54 -1200.721606* 0.0106 FIRE: 14 13:21:54 -1200.721627* 0.0102 FIRE: 15 13:21:54 -1200.721656* 0.0096 FIRE: 16 13:21:54 -1200.721691* 0.0088 FIRE: 17 13:21:54 -1200.721728* 0.0079 FIRE: 18 13:21:54 -1200.721766* 0.0068 FIRE: 19 13:21:54 -1200.721800* 0.0056 FIRE: 20 13:21:54 -1200.721832* 0.0041 FIRE: 21 13:21:54 -1200.721858* 0.0024 FIRE: 22 13:21:54 -1200.721872* 0.0013 FIRE: 23 13:21:54 -1200.721874* 0.0025 FIRE: 24 13:21:54 -1200.721875* 0.0024 FIRE: 25 13:21:54 -1200.721875* 0.0024 FIRE: 26 13:21:54 -1200.721876* 0.0023 FIRE: 27 13:21:54 -1200.721878* 0.0022 FIRE: 28 13:21:54 -1200.721879* 0.0020 FIRE: 29 13:21:54 -1200.721881* 0.0019 FIRE: 30 13:21:54 -1200.721883* 0.0017 FIRE: 31 13:21:54 -1200.721885* 0.0014 FIRE: 32 13:21:54 -1200.721886* 0.0012 FIRE: 33 13:21:54 -1200.721888* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.698390 Iterations: 179 Function evaluations: 381 Current VFE: 1.6983897783056818 Energy of Supercell: -1207.2493207486252 Unrelaxed Cell Volume: 4353.309240200518 Current Relaxed Cell Volume: 4344.566503847691 Current Relaxation Volume: 8.742736352826796 Current Cell: [[ 1.46492767e+01 0.00000000e+00 0.00000000e+00] [-7.32463886e+00 1.26866459e+01 0.00000000e+00] [ 1.49596336e-04 -4.54955628e-05 2.33767131e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:58 -1200.721934* 0.0014 FIRE: 1 13:21:58 -1200.721934* 0.0013 FIRE: 2 13:21:58 -1200.721935* 0.0013 FIRE: 3 13:21:58 -1200.721935* 0.0012 FIRE: 4 13:21:58 -1200.721936* 0.0010 FIRE: 5 13:21:58 -1200.721937* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.698386 Iterations: 303 Function evaluations: 560 Current VFE: 1.6983860426598767 Energy of Supercell: -1207.2493207486252 Unrelaxed Cell Volume: 4353.309240200518 Current Relaxed Cell Volume: 4344.563439271167 Current Relaxation Volume: 8.74580092935048 Current Cell: [[ 1.46492818e+01 0.00000000e+00 0.00000000e+00] [-7.32464185e+00 1.26866500e+01 0.00000000e+00] [ 2.28532811e-06 -2.08444550e-06 2.33766810e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:03 -1200.721937* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.698386 Iterations: 162 Function evaluations: 349 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:07 -1200.721937* 0.0009 FIRE: 1 13:22:07 -1200.721938* 0.0009 FIRE: 2 13:22:07 -1200.721938* 0.0009 FIRE: 3 13:22:07 -1200.721938* 0.0008 FIRE: 4 13:22:07 -1200.721939* 0.0007 FIRE: 5 13:22:07 -1200.721940* 0.0007 FIRE: 6 13:22:07 -1200.721940* 0.0006 FIRE: 7 13:22:07 -1200.721941* 0.0005 FIRE: 8 13:22:07 -1200.721942* 0.0005 FIRE: 9 13:22:07 -1200.721943* 0.0005 FIRE: 10 13:22:07 -1200.721944* 0.0004 FIRE: 11 13:22:07 -1200.721945* 0.0004 FIRE: 12 13:22:07 -1200.721945* 0.0003 FIRE: 13 13:22:07 -1200.721946* 0.0001 FIRE: 14 13:22:07 -1200.721946* 0.0001 FIRE: 15 13:22:07 -1200.721946* 0.0001 FIRE: 16 13:22:07 -1200.721946* 0.0001 FIRE: 17 13:22:07 -1200.721946* 0.0001 FIRE: 18 13:22:07 -1200.721946* 0.0001 FIRE: 19 13:22:07 -1200.721946* 0.0001 FIRE: 20 13:22:07 -1200.721946* 0.0001 Optimization terminated successfully. Current function value: 1.698377 Iterations: 209 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6983773596941774 Vacancy Formation Energy (unrelaxed): 2.323014232722471 Unrelaxed Cell Volume: 4353.309240200518 Relaxed Cell Volume: 4344.563439271167 Relaxation Volume: 8.74580092935048 Relaxed Cell Vector: [14.649304366984767, -7.324652245292854, 12.686670401659041, 2.34955162777635e-06, -2.1273625171379127e-06, 23.37655211415774] Unrelaxed Cell Vector: [14.54682363849136, -7.27341181924568, 12.597918815305496, 0.0, 0.0, 23.754863528373633] Relaxed Cell: [[ 1.46493044e+01 0.00000000e+00 0.00000000e+00] [-7.32465225e+00 1.26866704e+01 0.00000000e+00] [ 2.34955163e-06 -2.12736252e-06 2.33765521e+01]] Unrelaxed Cell: [[14.54682364 0. 0. ] [-7.27341182 12.59791882 0. ] [ 0. 0. 23.75486353]] Supercell Size: 6 Unrelaxed Cell: [[17.45618837 0. 0. ] [-8.72809418 15.11750258 0. ] [ 0. 0. 28.50583623]] Unrelaxed Cell Vector: [17.456188366189632, -8.728094183094816, 15.117502578366594, 0.0, 0.0, 28.50583623404836] Unrelaxed Cell Energy: -2086.1268262534413 Energy of Unrelaxed Cell With Vacancy: -2086.1268262534413 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:12 -2078.974815* 0.1456 FIRE: 1 13:22:12 -2078.979025* 0.1401 FIRE: 2 13:22:12 -2078.986851* 0.1294 FIRE: 3 13:22:12 -2078.997197* 0.1142 FIRE: 4 13:22:12 -2079.008642* 0.0952 FIRE: 5 13:22:12 -2079.019677* 0.0739 FIRE: 6 13:22:12 -2079.028955* 0.0519 FIRE: 7 13:22:12 -2079.035544* 0.0324 FIRE: 8 13:22:12 -2079.039346* 0.0259 FIRE: 9 13:22:12 -2079.039981* 0.0389 FIRE: 10 13:22:12 -2079.040116* 0.0380 FIRE: 11 13:22:12 -2079.040375* 0.0364 FIRE: 12 13:22:12 -2079.040739* 0.0339 FIRE: 13 13:22:12 -2079.041182* 0.0307 FIRE: 14 13:22:12 -2079.041671* 0.0269 FIRE: 15 13:22:12 -2079.042172* 0.0226 FIRE: 16 13:22:12 -2079.042652* 0.0179 FIRE: 17 13:22:12 -2079.043122* 0.0125 FIRE: 18 13:22:12 -2079.043530* 0.0079 FIRE: 19 13:22:12 -2079.043825* 0.0057 FIRE: 20 13:22:12 -2079.043973* 0.0086 FIRE: 21 13:22:12 -2079.043994* 0.0131 FIRE: 22 13:22:12 -2079.044004* 0.0129 FIRE: 23 13:22:12 -2079.044023* 0.0126 FIRE: 24 13:22:12 -2079.044051* 0.0120 FIRE: 25 13:22:12 -2079.044086* 0.0112 FIRE: 26 13:22:12 -2079.044127* 0.0103 FIRE: 27 13:22:12 -2079.044171* 0.0093 FIRE: 28 13:22:12 -2079.044217* 0.0081 FIRE: 29 13:22:12 -2079.044268* 0.0067 FIRE: 30 13:22:12 -2079.044321* 0.0053 FIRE: 31 13:22:12 -2079.044373* 0.0040 FIRE: 32 13:22:12 -2079.044419* 0.0027 FIRE: 33 13:22:12 -2079.044458* 0.0023 FIRE: 34 13:22:12 -2079.044489* 0.0030 FIRE: 35 13:22:12 -2079.044516* 0.0044 FIRE: 36 13:22:12 -2079.044544* 0.0052 FIRE: 37 13:22:12 -2079.044578* 0.0051 FIRE: 38 13:22:12 -2079.044617* 0.0041 FIRE: 39 13:22:12 -2079.044651* 0.0028 FIRE: 40 13:22:12 -2079.044668* 0.0020 FIRE: 41 13:22:12 -2079.044669* 0.0020 FIRE: 42 13:22:12 -2079.044670* 0.0018 FIRE: 43 13:22:12 -2079.044673* 0.0016 FIRE: 44 13:22:13 -2079.044675* 0.0013 FIRE: 45 13:22:13 -2079.044678* 0.0011 FIRE: 46 13:22:13 -2079.044681* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.303754 Iterations: 211 Function evaluations: 444 Current VFE: 1.3037535555149589 Energy of Supercell: -2086.1268262534413 Unrelaxed Cell Volume: 7522.518367066501 Current Relaxed Cell Volume: 7511.048622444986 Current Relaxation Volume: 11.46974462151502 Current Cell: [[ 1.75802622e+01 0.00000000e+00 0.00000000e+00] [-8.79013039e+00 1.52249538e+01 0.00000000e+00] [ 1.27734131e-04 -3.51364402e-05 2.80620402e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:20 -2079.994075* 0.0429 FIRE: 1 13:22:20 -2079.994251* 0.0415 FIRE: 2 13:22:20 -2079.994579* 0.0389 FIRE: 3 13:22:20 -2079.995016* 0.0351 FIRE: 4 13:22:20 -2079.995510* 0.0305 FIRE: 5 13:22:20 -2079.996009* 0.0255 FIRE: 6 13:22:20 -2079.996469* 0.0207 FIRE: 7 13:22:20 -2079.996866* 0.0166 FIRE: 8 13:22:20 -2079.997225* 0.0137 FIRE: 9 13:22:20 -2079.997532* 0.0124 FIRE: 10 13:22:20 -2079.997782* 0.0119 FIRE: 11 13:22:20 -2079.997958* 0.0116 FIRE: 12 13:22:20 -2079.998041* 0.0108 FIRE: 13 13:22:20 -2079.998052* 0.0106 FIRE: 14 13:22:20 -2079.998073* 0.0102 FIRE: 15 13:22:20 -2079.998101* 0.0096 FIRE: 16 13:22:20 -2079.998136* 0.0088 FIRE: 17 13:22:20 -2079.998174* 0.0078 FIRE: 18 13:22:20 -2079.998211* 0.0068 FIRE: 19 13:22:20 -2079.998246* 0.0056 FIRE: 20 13:22:20 -2079.998280* 0.0041 FIRE: 21 13:22:20 -2079.998307* 0.0025 FIRE: 22 13:22:20 -2079.998325* 0.0013 FIRE: 23 13:22:20 -2079.998332* 0.0026 FIRE: 24 13:22:20 -2079.998332* 0.0025 FIRE: 25 13:22:20 -2079.998333* 0.0025 FIRE: 26 13:22:20 -2079.998334* 0.0024 FIRE: 27 13:22:20 -2079.998335* 0.0023 FIRE: 28 13:22:20 -2079.998337* 0.0021 FIRE: 29 13:22:20 -2079.998339* 0.0020 FIRE: 30 13:22:20 -2079.998341* 0.0018 FIRE: 31 13:22:20 -2079.998343* 0.0016 FIRE: 32 13:22:20 -2079.998345* 0.0013 FIRE: 33 13:22:20 -2079.998347* 0.0010 FIRE: 34 13:22:20 -2079.998350* 0.0007 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.299453 Iterations: 173 Function evaluations: 382 Current VFE: 1.2994528190279198 Energy of Supercell: -2086.1268262534413 Unrelaxed Cell Volume: 7522.518367066501 Current Relaxed Cell Volume: 7510.788648957007 Current Relaxation Volume: 11.72971810949366 Current Cell: [[ 1.75807266e+01 0.00000000e+00 0.00000000e+00] [-8.79036321e+00 1.52253558e+01 0.00000000e+00] [ 1.27487083e-04 -3.60212716e-05 2.80595868e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:37 -2079.998376* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.299453 Iterations: 326 Function evaluations: 603 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:50 -2079.998376* 0.0010 FIRE: 1 13:22:50 -2079.998376* 0.0010 FIRE: 2 13:22:50 -2079.998377* 0.0010 FIRE: 3 13:22:50 -2079.998378* 0.0009 FIRE: 4 13:22:50 -2079.998379* 0.0009 FIRE: 5 13:22:50 -2079.998380* 0.0008 FIRE: 6 13:22:50 -2079.998381* 0.0007 FIRE: 7 13:22:50 -2079.998382* 0.0007 FIRE: 8 13:22:50 -2079.998383* 0.0006 FIRE: 9 13:22:50 -2079.998385* 0.0006 FIRE: 10 13:22:50 -2079.998386* 0.0005 FIRE: 11 13:22:50 -2079.998388* 0.0005 FIRE: 12 13:22:50 -2079.998389* 0.0003 FIRE: 13 13:22:50 -2079.998389* 0.0002 FIRE: 14 13:22:50 -2079.998389* 0.0001 FIRE: 15 13:22:50 -2079.998389* 0.0001 FIRE: 16 13:22:50 -2079.998389* 0.0001 FIRE: 17 13:22:50 -2079.998389* 0.0001 FIRE: 18 13:22:50 -2079.998389* 0.0001 FIRE: 19 13:22:50 -2079.998389* 0.0001 FIRE: 20 13:22:50 -2079.998389* 0.0001 Optimization terminated successfully. Current function value: 1.299440 Iterations: 408 Function evaluations: 780 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.299439553359207 Vacancy Formation Energy (unrelaxed): 2.323014232727928 Unrelaxed Cell Volume: 7522.518367066501 Relaxed Cell Volume: 7510.788648957007 Relaxation Volume: 11.72971810949366 Relaxed Cell Vector: [17.580747338408592, -8.790373571400483, 15.225373468953784, -1.0730519544499193e-06, -3.840488292677117e-07, 28.059470840030713] Unrelaxed Cell Vector: [17.456188366189632, -8.728094183094816, 15.117502578366594, 0.0, 0.0, 28.50583623404836] Relaxed Cell: [[ 1.75807473e+01 0.00000000e+00 0.00000000e+00] [-8.79037357e+00 1.52253735e+01 0.00000000e+00] [-1.07305195e-06 -3.84048829e-07 2.80594708e+01]] Unrelaxed Cell: [[17.45618837 0. 0. ] [-8.72809418 15.11750258 0. ] [ 0. 0. 28.50583623]] Supercell Size: 7 Unrelaxed Cell: [[ 20.36555309 0. 0. ] [-10.18277655 17.63708634 0. ] [ 0. 0. 33.25680894]] Unrelaxed Cell Vector: [20.365553093887904, -10.182776546943952, 17.637086341427693, 0.0, 0.0, 33.256808939723086] Unrelaxed Cell Energy: -3312.6921361339764 Energy of Unrelaxed Cell With Vacancy: -3312.6921361339764 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:17 -3305.540125* 0.1456 FIRE: 1 13:23:17 -3305.544335* 0.1401 FIRE: 2 13:23:17 -3305.552161* 0.1294 FIRE: 3 13:23:17 -3305.562508* 0.1142 FIRE: 4 13:23:17 -3305.573958* 0.0952 FIRE: 5 13:23:17 -3305.585007* 0.0739 FIRE: 6 13:23:17 -3305.594322* 0.0519 FIRE: 7 13:23:17 -3305.600992* 0.0324 FIRE: 8 13:23:17 -3305.604967* 0.0260 FIRE: 9 13:23:17 -3305.605916* 0.0386 FIRE: 10 13:23:17 -3305.606060* 0.0377 FIRE: 11 13:23:17 -3305.606337* 0.0360 FIRE: 12 13:23:17 -3305.606727* 0.0335 FIRE: 13 13:23:17 -3305.607202* 0.0303 FIRE: 14 13:23:17 -3305.607727* 0.0264 FIRE: 15 13:23:17 -3305.608267* 0.0220 FIRE: 16 13:23:17 -3305.608785* 0.0172 FIRE: 17 13:23:17 -3305.609293* 0.0117 FIRE: 18 13:23:17 -3305.609738* 0.0084 FIRE: 19 13:23:17 -3305.610062* 0.0059 FIRE: 20 13:23:17 -3305.610227* 0.0093 FIRE: 21 13:23:17 -3305.610250* 0.0140 FIRE: 22 13:23:17 -3305.610261* 0.0138 FIRE: 23 13:23:17 -3305.610281* 0.0134 FIRE: 24 13:23:17 -3305.610310* 0.0128 FIRE: 25 13:23:17 -3305.610347* 0.0120 FIRE: 26 13:23:17 -3305.610390* 0.0111 FIRE: 27 13:23:17 -3305.610436* 0.0100 FIRE: 28 13:23:17 -3305.610485* 0.0087 FIRE: 29 13:23:17 -3305.610538* 0.0073 FIRE: 30 13:23:17 -3305.610594* 0.0055 FIRE: 31 13:23:17 -3305.610649* 0.0041 FIRE: 32 13:23:17 -3305.610699* 0.0027 FIRE: 33 13:23:17 -3305.610741* 0.0022 FIRE: 34 13:23:17 -3305.610775* 0.0029 FIRE: 35 13:23:17 -3305.610804* 0.0044 FIRE: 36 13:23:17 -3305.610835* 0.0053 FIRE: 37 13:23:17 -3305.610872* 0.0053 FIRE: 38 13:23:17 -3305.610916* 0.0044 FIRE: 39 13:23:17 -3305.610956* 0.0032 FIRE: 40 13:23:17 -3305.610980* 0.0020 FIRE: 41 13:23:17 -3305.610978* 0.0022 FIRE: 42 13:23:17 -3305.610980* 0.0021 FIRE: 43 13:23:17 -3305.610983* 0.0019 FIRE: 44 13:23:18 -3305.610988* 0.0016 FIRE: 45 13:23:18 -3305.610993* 0.0013 FIRE: 46 13:23:18 -3305.610997* 0.0011 FIRE: 47 13:23:18 -3305.611001* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.747675 Iterations: 229 Function evaluations: 464 Current VFE: 0.7476748484195923 Energy of Supercell: -3312.6921361339764 Unrelaxed Cell Volume: 11945.480555110233 Current Relaxed Cell Volume: 11929.828059046255 Current Relaxation Volume: 15.652496063978106 Current Cell: [[ 2.05114654e+01 0.00000000e+00 0.00000000e+00] [-1.02557330e+01 1.77634504e+01 0.00000000e+00] [-4.77264499e-05 1.42130026e-04 3.27423741e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:32 -3307.115464* 0.0426 FIRE: 1 13:23:32 -3307.115638* 0.0412 FIRE: 2 13:23:32 -3307.115961* 0.0386 FIRE: 3 13:23:32 -3307.116393* 0.0348 FIRE: 4 13:23:32 -3307.116880* 0.0302 FIRE: 5 13:23:32 -3307.117370* 0.0252 FIRE: 6 13:23:32 -3307.117822* 0.0204 FIRE: 7 13:23:32 -3307.118211* 0.0165 FIRE: 8 13:23:32 -3307.118563* 0.0138 FIRE: 9 13:23:32 -3307.118867* 0.0126 FIRE: 10 13:23:33 -3307.119119* 0.0120 FIRE: 11 13:23:33 -3307.119304* 0.0113 FIRE: 12 13:23:33 -3307.119403* 0.0107 FIRE: 13 13:23:33 -3307.119412* 0.0089 FIRE: 14 13:23:33 -3307.119426* 0.0087 FIRE: 15 13:23:33 -3307.119453* 0.0082 FIRE: 16 13:23:33 -3307.119490* 0.0076 FIRE: 17 13:23:33 -3307.119532* 0.0068 FIRE: 18 13:23:33 -3307.119576* 0.0060 FIRE: 19 13:23:33 -3307.119618* 0.0050 FIRE: 20 13:23:33 -3307.119655* 0.0041 FIRE: 21 13:23:33 -3307.119688* 0.0030 FIRE: 22 13:23:33 -3307.119714* 0.0020 FIRE: 23 13:23:33 -3307.119730* 0.0017 FIRE: 24 13:23:33 -3307.119735* 0.0022 FIRE: 25 13:23:33 -3307.119736* 0.0022 FIRE: 26 13:23:33 -3307.119737* 0.0021 FIRE: 27 13:23:33 -3307.119738* 0.0020 FIRE: 28 13:23:33 -3307.119740* 0.0018 FIRE: 29 13:23:33 -3307.119742* 0.0016 FIRE: 30 13:23:33 -3307.119744* 0.0014 FIRE: 31 13:23:33 -3307.119746* 0.0011 FIRE: 32 13:23:33 -3307.119748* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743373 Iterations: 195 Function evaluations: 410 Current VFE: 0.7433729759009111 Energy of Supercell: -3312.6921361339764 Unrelaxed Cell Volume: 11945.480555110233 Current Relaxed Cell Volume: 11929.572883836585 Current Relaxation Volume: 15.907671273647793 Current Cell: [[ 2.05118218e+01 0.00000000e+00 0.00000000e+00] [-1.02559105e+01 1.77637579e+01 0.00000000e+00] [-4.80235721e-05 1.45627354e-04 3.27405381e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:44 -3307.119766* 0.0011 FIRE: 1 13:23:44 -3307.119766* 0.0011 FIRE: 2 13:23:44 -3307.119767* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743372 Iterations: 308 Function evaluations: 581 Current VFE: 0.7433718779780065 Energy of Supercell: -3312.6921361339764 Unrelaxed Cell Volume: 11945.480555110233 Current Relaxed Cell Volume: 11929.572678168295 Current Relaxation Volume: 15.907876941937502 Current Cell: [[ 2.05118217e+01 0.00000000e+00 0.00000000e+00] [-1.02559117e+01 1.77637591e+01 0.00000000e+00] [-4.21198102e-07 -1.16324486e-06 3.27405356e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:58 -3307.119767* 0.0010 FIRE: 1 13:23:58 -3307.119767* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743372 Iterations: 160 Function evaluations: 351 Current VFE: 0.7433715642764582 Energy of Supercell: -3312.6921361339764 Unrelaxed Cell Volume: 11945.480555110233 Current Relaxed Cell Volume: 11929.572449895064 Current Relaxation Volume: 15.908105215168689 Current Cell: [[ 2.05118218e+01 0.00000000e+00 0.00000000e+00] [-1.02559111e+01 1.77637590e+01 0.00000000e+00] [-4.28557103e-07 -1.15169090e-06 3.27405351e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:08 -3307.119767* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743372 Iterations: 152 Function evaluations: 340 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:23 -3307.119767* 0.0010 FIRE: 1 13:24:24 -3307.119768* 0.0009 FIRE: 2 13:24:24 -3307.119768* 0.0009 FIRE: 3 13:24:24 -3307.119769* 0.0008 FIRE: 4 13:24:24 -3307.119770* 0.0007 FIRE: 5 13:24:24 -3307.119771* 0.0006 FIRE: 6 13:24:24 -3307.119772* 0.0005 FIRE: 7 13:24:24 -3307.119773* 0.0003 FIRE: 8 13:24:24 -3307.119774* 0.0003 FIRE: 9 13:24:24 -3307.119775* 0.0004 FIRE: 10 13:24:24 -3307.119776* 0.0005 FIRE: 11 13:24:24 -3307.119777* 0.0006 FIRE: 12 13:24:24 -3307.119777* 0.0006 FIRE: 13 13:24:24 -3307.119778* 0.0004 FIRE: 14 13:24:24 -3307.119778* 0.0002 FIRE: 15 13:24:24 -3307.119778* 0.0001 FIRE: 16 13:24:24 -3307.119778* 0.0001 FIRE: 17 13:24:24 -3307.119778* 0.0001 FIRE: 18 13:24:24 -3307.119778* 0.0001 FIRE: 19 13:24:24 -3307.119778* 0.0001 FIRE: 20 13:24:24 -3307.119778* 0.0001 Optimization terminated successfully. Current function value: 0.743360 Iterations: 206 Function evaluations: 466 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7433603882718671 Vacancy Formation Energy (unrelaxed): 2.3230142327270187 Unrelaxed Cell Volume: 11945.480555110233 Relaxed Cell Volume: 11929.572449895064 Relaxation Volume: 15.908105215168689 Relaxed Cell Vector: [20.511829393414217, -10.255915035713667, 17.763765598523406, -4.3729742955887617e-07, -1.1559766452629871e-06, 32.74048400922052] Unrelaxed Cell Vector: [20.365553093887904, -10.182776546943952, 17.637086341427693, 0.0, 0.0, 33.256808939723086] Relaxed Cell: [[ 2.05118294e+01 0.00000000e+00 0.00000000e+00] [-1.02559150e+01 1.77637656e+01 0.00000000e+00] [-4.37297430e-07 -1.15597665e-06 3.27404840e+01]] Unrelaxed Cell: [[ 20.36555309 0. 0. ] [-10.18277655 17.63708634 0. ] [ 0. 0. 33.25680894]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.323014232722471, 2.323014232727928, 2.3230142327270187] Formation Energy By Size: [1.6983773596941774, 1.299439553359207, 0.7433603882718671] Relaxation Volume By Size: [8.74580092935048, 11.72971810949366, 15.908105215168689] [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: [2.32301423 2.32301423] Fitting Results: (array([ 2.32301423e+00, -1.61911385e-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: [1.69837736 1.29943955] Fitting Results: (array([ 0.75144806, 118.36616232]), 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: [ 8.74580093 11.72971811] Fitting Results: (array([ 15.82850544, -885.33806444]), 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: [2.32301423 2.32301423] Fitting Results: (array([2.32301423e+00, 5.30515323e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.29943955 0.74336039] Fitting Results: (array([-2.02412050e-01, 3.24399946e+02]), 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: [11.72971811 15.90810522] Fitting Results: (array([ 23.01465336, -2437.54601484]), 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: [2.32301423 2.32301423 2.32301423] Fitting Results: (array([ 2.32301423e+00, -9.95245634e-10]), array([3.84227391e-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: [1.69837736 1.29943955 0.74336039] Fitting Results: (array([ 0.32383489, 178.17035108]), array([0.03529016]), 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: [ 8.74580093 11.72971811 15.90810522] Fitting Results: (array([ 19.05003811, -1335.88814152]), array([2.00297971]), 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: [2.32301423 2.32301423 2.32301423] Fitting Results: (array([ 2.32301423e+00, 1.20607492e-08, -5.56578873e-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: [1.69837736 1.29943955 0.74336039] Fitting Results: (array([-1.20242668e+00, 1.42941612e+03, -5.33407805e+03]), 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: [ 8.74580093 11.72971811 15.90810522] Fitting Results: (array([ 3.05485181e+01, -1.07624666e+04, 4.01856346e+04]), 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: [2.32301423 2.32301423 2.32301423] Fitting Results: (array([ 2.32301423e+00, 5.79032519e-09, -1.30476358e-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: [1.69837736 1.29943955 0.74336039] Fitting Results: (array([-9.28025836e-01, 8.28478262e+02, -1.25044466e+04]), 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: [ 8.74580093 11.72971811 15.90810522] Fitting Results: (array([ 2.84812495e+01, -6.23514830e+03, 9.42054308e+04]), 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: [2.32301423 2.32301423 2.32301423] Fitting Results: (array([ 2.32301423e+00, 3.72076800e-09, -4.22817963e-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: [1.69837736 1.29943955 0.74336039] Fitting Results: (array([-7.49350187e-01, 6.30138365e+02, -4.05215527e+04]), 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: [ 8.74580093 11.72971811 15.90810522] Fitting Results: (array([ 2.71351510e+01, -4.74090421e+03, 3.05279431e+05]), 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: [[2.323014232735424, 2.3230142327254715], [2.3230142327309635], [2.323014232715037], [2.3230142327179], [2.323014232719766]] Formation Energy Fits By Size: [[0.7514480611408415, -0.20241204998691528], [0.32383488949237377], [-1.202426682620852], [-0.9280258363597578], [-0.7493501871014511]] Relaxation Volume Fits By Size: [[15.828505444855173, 23.014653363403387], [19.05003810728335], [30.548518116720043], [28.481249502378205], [27.135151023121384]] [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" 2.3230142327254715 "source-unit" "eV" "source-std-uncert-value" 1.1176004591111773e-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" [ "hcp" ] } "host-a" { "source-value" 2.909364727698272 "source-unit" "angstrom" } "host-b" { "source-value" 2.909364727698272 "source-unit" "angstrom" } "host-c" { "source-value" 4.750972705674727 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.828997282994767 "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" 2.909364727698272 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.909364727698272 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.750972705674727 "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" [ "Ti" ] } } { "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" -0.20241204998691528 "source-unit" "eV" "source-std-uncert-value" 1.0000146326963875 } "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" 2.909364727698272 "source-unit" "angstrom" } "host-b" { "source-value" 2.909364727698272 "source-unit" "angstrom" } "host-c" { "source-value" 4.750972705674727 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.828997282994767 "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" 2.909364727698272 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.909364727698272 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.750972705674727 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