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_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 [2.909364733938127, 4.750972715864368] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.54682367 0. 0. ] [-7.27341183 12.59791884 0. ] [ 0. 0. 23.75486358]] Unrelaxed Cell Vector: [14.546823669690633, -7.273411834845317, 12.59791884232486, 0.0, 0.0, 23.75486357932184] Unrelaxed Cell Energy: -1207.2493208418696 Energy of Unrelaxed Cell With Vacancy: -1207.2493208418696 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:29 -1200.097309* 0.1456 FIRE: 1 13:20:29 -1200.101519* 0.1401 FIRE: 2 13:20:29 -1200.109340* 0.1294 FIRE: 3 13:20:29 -1200.119666* 0.1141 FIRE: 4 13:20:29 -1200.131062* 0.0952 FIRE: 5 13:20:29 -1200.141990* 0.0737 FIRE: 6 13:20:29 -1200.151069* 0.0516 FIRE: 7 13:20:29 -1200.157331* 0.0319 FIRE: 8 13:20:30 -1200.160603* 0.0250 FIRE: 9 13:20:30 -1200.160560* 0.0411 FIRE: 10 13:20:30 -1200.160693* 0.0403 FIRE: 11 13:20:30 -1200.160950* 0.0386 FIRE: 12 13:20:30 -1200.161314* 0.0362 FIRE: 13 13:20:30 -1200.161757* 0.0331 FIRE: 14 13:20:30 -1200.162251* 0.0294 FIRE: 15 13:20:30 -1200.162762* 0.0251 FIRE: 16 13:20:30 -1200.163258* 0.0204 FIRE: 17 13:20:30 -1200.163753* 0.0151 FIRE: 18 13:20:30 -1200.164199* 0.0094 FIRE: 19 13:20:30 -1200.164541* 0.0076 FIRE: 20 13:20:30 -1200.164738* 0.0076 FIRE: 21 13:20:30 -1200.164793* 0.0121 FIRE: 22 13:20:30 -1200.164801* 0.0119 FIRE: 23 13:20:30 -1200.164818* 0.0116 FIRE: 24 13:20:30 -1200.164842* 0.0110 FIRE: 25 13:20:30 -1200.164872* 0.0104 FIRE: 26 13:20:30 -1200.164907* 0.0095 FIRE: 27 13:20:30 -1200.164946* 0.0086 FIRE: 28 13:20:30 -1200.164986* 0.0075 FIRE: 29 13:20:30 -1200.165031* 0.0063 FIRE: 30 13:20:30 -1200.165079* 0.0053 FIRE: 31 13:20:30 -1200.165126* 0.0043 FIRE: 32 13:20:30 -1200.165171* 0.0037 FIRE: 33 13:20:30 -1200.165211* 0.0029 FIRE: 34 13:20:30 -1200.165245* 0.0026 FIRE: 35 13:20:30 -1200.165275* 0.0039 FIRE: 36 13:20:30 -1200.165306* 0.0046 FIRE: 37 13:20:30 -1200.165341* 0.0046 FIRE: 38 13:20:30 -1200.165377* 0.0037 FIRE: 39 13:20:30 -1200.165405* 0.0024 FIRE: 40 13:20:30 -1200.165416* 0.0018 FIRE: 41 13:20:31 -1200.165417* 0.0017 FIRE: 42 13:20:31 -1200.165418* 0.0016 FIRE: 43 13:20:31 -1200.165420* 0.0014 FIRE: 44 13:20:31 -1200.165423* 0.0011 FIRE: 45 13:20:31 -1200.165425* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702704 Iterations: 214 Function evaluations: 449 Current VFE: 1.7027038619785344 Energy of Supercell: -1207.2493208418696 Unrelaxed Cell Volume: 4353.309268210777 Current Relaxed Cell Volume: 4344.832408158199 Current Relaxation Volume: 8.476860052578559 Current Cell: [[ 1.46486179e+01 0.00000000e+00 0.00000000e+00] [-7.32430862e+00 1.26860757e+01 0.00000000e+00] [-4.45912930e-05 1.50217366e-04 2.33802463e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:48 -1200.717620* 0.0439 FIRE: 1 13:20:48 -1200.717800* 0.0425 FIRE: 2 13:20:49 -1200.718137* 0.0397 FIRE: 3 13:20:49 -1200.718586* 0.0358 FIRE: 4 13:20:49 -1200.719093* 0.0311 FIRE: 5 13:20:49 -1200.719601* 0.0259 FIRE: 6 13:20:49 -1200.720068* 0.0208 FIRE: 7 13:20:49 -1200.720467* 0.0165 FIRE: 8 13:20:49 -1200.720823* 0.0135 FIRE: 9 13:20:49 -1200.721124* 0.0124 FIRE: 10 13:20:49 -1200.721362* 0.0121 FIRE: 11 13:20:49 -1200.721526* 0.0118 FIRE: 12 13:20:49 -1200.721595* 0.0108 FIRE: 13 13:20:49 -1200.721606* 0.0106 FIRE: 14 13:20:49 -1200.721627* 0.0102 FIRE: 15 13:20:49 -1200.721656* 0.0096 FIRE: 16 13:20:49 -1200.721691* 0.0088 FIRE: 17 13:20:49 -1200.721728* 0.0079 FIRE: 18 13:20:49 -1200.721766* 0.0068 FIRE: 19 13:20:49 -1200.721800* 0.0056 FIRE: 20 13:20:49 -1200.721832* 0.0041 FIRE: 21 13:20:49 -1200.721858* 0.0024 FIRE: 22 13:20:49 -1200.721872* 0.0013 FIRE: 23 13:20:49 -1200.721874* 0.0025 FIRE: 24 13:20:49 -1200.721875* 0.0024 FIRE: 25 13:20:49 -1200.721875* 0.0024 FIRE: 26 13:20:49 -1200.721877* 0.0023 FIRE: 27 13:20:49 -1200.721878* 0.0022 FIRE: 28 13:20:49 -1200.721879* 0.0020 FIRE: 29 13:20:49 -1200.721881* 0.0019 FIRE: 30 13:20:49 -1200.721883* 0.0017 FIRE: 31 13:20:49 -1200.721885* 0.0014 FIRE: 32 13:20:49 -1200.721887* 0.0012 FIRE: 33 13:20:49 -1200.721888* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.698390 Iterations: 174 Function evaluations: 384 Current VFE: 1.6983897771501688 Energy of Supercell: -1207.2493208418696 Unrelaxed Cell Volume: 4353.309268210777 Current Relaxed Cell Volume: 4344.566575444641 Current Relaxation Volume: 8.742692766136315 Current Cell: [[ 1.46492765e+01 0.00000000e+00 0.00000000e+00] [-7.32463870e+00 1.26866457e+01 0.00000000e+00] [-4.55011446e-05 1.49574047e-04 2.33767142e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:09 -1200.721934* 0.0014 FIRE: 1 13:21:09 -1200.721934* 0.0013 FIRE: 2 13:21:09 -1200.721935* 0.0013 FIRE: 3 13:21:09 -1200.721935* 0.0012 FIRE: 4 13:21:09 -1200.721936* 0.0010 FIRE: 5 13:21:09 -1200.721937* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.698386 Iterations: 330 Function evaluations: 605 Current VFE: 1.6983860418304175 Energy of Supercell: -1207.2493208418696 Unrelaxed Cell Volume: 4353.309268210777 Current Relaxed Cell Volume: 4344.563623624978 Current Relaxation Volume: 8.7456445857988 Current Cell: [[ 1.46492820e+01 0.00000000e+00 0.00000000e+00] [-7.32464163e+00 1.26866503e+01 0.00000000e+00] [-1.92543925e-06 3.49538647e-06 2.33766811e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:35 -1200.721938* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.698386 Iterations: 147 Function evaluations: 329 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:49 -1200.721938* 0.0009 FIRE: 1 13:21:49 -1200.721938* 0.0009 FIRE: 2 13:21:49 -1200.721938* 0.0009 FIRE: 3 13:21:49 -1200.721938* 0.0008 FIRE: 4 13:21:49 -1200.721939* 0.0007 FIRE: 5 13:21:49 -1200.721940* 0.0007 FIRE: 6 13:21:49 -1200.721940* 0.0006 FIRE: 7 13:21:49 -1200.721941* 0.0005 FIRE: 8 13:21:49 -1200.721942* 0.0005 FIRE: 9 13:21:49 -1200.721943* 0.0005 FIRE: 10 13:21:49 -1200.721944* 0.0004 FIRE: 11 13:21:49 -1200.721945* 0.0004 FIRE: 12 13:21:49 -1200.721945* 0.0003 FIRE: 13 13:21:49 -1200.721946* 0.0001 FIRE: 14 13:21:49 -1200.721946* 0.0001 FIRE: 15 13:21:49 -1200.721946* 0.0001 FIRE: 16 13:21:49 -1200.721946* 0.0001 FIRE: 17 13:21:49 -1200.721946* 0.0001 FIRE: 18 13:21:49 -1200.721946* 0.0001 FIRE: 19 13:21:49 -1200.721946* 0.0001 FIRE: 20 13:21:49 -1200.721946* 0.0001 Optimization terminated successfully. Current function value: 1.698377 Iterations: 216 Function evaluations: 483 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6983773589231532 Vacancy Formation Energy (unrelaxed): 2.3230142457173315 Unrelaxed Cell Volume: 4353.309268210777 Relaxed Cell Volume: 4344.563623624978 Relaxation Volume: 8.7456445857988 Relaxed Cell Vector: [14.649304626911384, -7.324652698006025, 12.686669742895813, -1.971980896395662e-06, 3.568538188341892e-06, 23.376552713036048] Unrelaxed Cell Vector: [14.546823669690633, -7.273411834845317, 12.59791884232486, 0.0, 0.0, 23.75486357932184] Relaxed Cell: [[ 1.46493046e+01 0.00000000e+00 0.00000000e+00] [-7.32465270e+00 1.26866697e+01 0.00000000e+00] [-1.97198090e-06 3.56853819e-06 2.33765527e+01]] Unrelaxed Cell: [[14.54682367 0. 0. ] [-7.27341183 12.59791884 0. ] [ 0. 0. 23.75486358]] Supercell Size: 6 Unrelaxed Cell: [[17.4561884 0. 0. ] [-8.7280942 15.11750261 0. ] [ 0. 0. 28.5058363 ]] Unrelaxed Cell Vector: [17.45618840362876, -8.72809420181438, 15.117502610789831, 0.0, 0.0, 28.505836295186207] Unrelaxed Cell Energy: -2086.1268264146465 Energy of Unrelaxed Cell With Vacancy: -2086.1268264146465 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:14 -2078.974815* 0.1456 FIRE: 1 13:22:14 -2078.979025* 0.1401 FIRE: 2 13:22:14 -2078.986851* 0.1294 FIRE: 3 13:22:14 -2078.997197* 0.1142 FIRE: 4 13:22:15 -2079.008642* 0.0952 FIRE: 5 13:22:15 -2079.019677* 0.0739 FIRE: 6 13:22:15 -2079.028955* 0.0519 FIRE: 7 13:22:15 -2079.035544* 0.0324 FIRE: 8 13:22:15 -2079.039346* 0.0259 FIRE: 9 13:22:15 -2079.039982* 0.0389 FIRE: 10 13:22:15 -2079.040116* 0.0380 FIRE: 11 13:22:15 -2079.040375* 0.0364 FIRE: 12 13:22:15 -2079.040739* 0.0339 FIRE: 13 13:22:15 -2079.041182* 0.0307 FIRE: 14 13:22:15 -2079.041671* 0.0269 FIRE: 15 13:22:15 -2079.042172* 0.0226 FIRE: 16 13:22:15 -2079.042652* 0.0179 FIRE: 17 13:22:15 -2079.043122* 0.0125 FIRE: 18 13:22:15 -2079.043531* 0.0079 FIRE: 19 13:22:15 -2079.043825* 0.0057 FIRE: 20 13:22:15 -2079.043973* 0.0086 FIRE: 21 13:22:15 -2079.043994* 0.0131 FIRE: 22 13:22:15 -2079.044004* 0.0129 FIRE: 23 13:22:15 -2079.044023* 0.0126 FIRE: 24 13:22:15 -2079.044051* 0.0120 FIRE: 25 13:22:15 -2079.044086* 0.0112 FIRE: 26 13:22:15 -2079.044127* 0.0103 FIRE: 27 13:22:15 -2079.044171* 0.0093 FIRE: 28 13:22:15 -2079.044217* 0.0081 FIRE: 29 13:22:15 -2079.044268* 0.0067 FIRE: 30 13:22:15 -2079.044321* 0.0053 FIRE: 31 13:22:15 -2079.044373* 0.0040 FIRE: 32 13:22:15 -2079.044419* 0.0027 FIRE: 33 13:22:15 -2079.044458* 0.0023 FIRE: 34 13:22:16 -2079.044489* 0.0030 FIRE: 35 13:22:16 -2079.044516* 0.0044 FIRE: 36 13:22:16 -2079.044544* 0.0052 FIRE: 37 13:22:16 -2079.044578* 0.0051 FIRE: 38 13:22:16 -2079.044617* 0.0041 FIRE: 39 13:22:16 -2079.044652* 0.0028 FIRE: 40 13:22:16 -2079.044668* 0.0020 FIRE: 41 13:22:16 -2079.044669* 0.0020 FIRE: 42 13:22:16 -2079.044670* 0.0018 FIRE: 43 13:22:16 -2079.044673* 0.0016 FIRE: 44 13:22:16 -2079.044676* 0.0013 FIRE: 45 13:22:16 -2079.044678* 0.0011 FIRE: 46 13:22:16 -2079.044681* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.303754 Iterations: 215 Function evaluations: 444 Current VFE: 1.3037535548987762 Energy of Supercell: -2086.1268264146465 Unrelaxed Cell Volume: 7522.518415468228 Current Relaxed Cell Volume: 7511.048608513007 Current Relaxation Volume: 11.46980695522143 Current Cell: [[ 1.75802624e+01 0.00000000e+00 0.00000000e+00] [-8.79013196e+00 1.52249537e+01 0.00000000e+00] [-3.51393598e-05 1.27736894e-04 2.80620400e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:48 -2079.994076* 0.0429 FIRE: 1 13:22:48 -2079.994251* 0.0415 FIRE: 2 13:22:48 -2079.994579* 0.0389 FIRE: 3 13:22:48 -2079.995016* 0.0351 FIRE: 4 13:22:48 -2079.995511* 0.0305 FIRE: 5 13:22:48 -2079.996009* 0.0255 FIRE: 6 13:22:48 -2079.996469* 0.0207 FIRE: 7 13:22:48 -2079.996866* 0.0166 FIRE: 8 13:22:48 -2079.997225* 0.0137 FIRE: 9 13:22:48 -2079.997533* 0.0124 FIRE: 10 13:22:48 -2079.997782* 0.0119 FIRE: 11 13:22:48 -2079.997958* 0.0116 FIRE: 12 13:22:48 -2079.998042* 0.0108 FIRE: 13 13:22:48 -2079.998052* 0.0106 FIRE: 14 13:22:48 -2079.998073* 0.0102 FIRE: 15 13:22:48 -2079.998102* 0.0096 FIRE: 16 13:22:48 -2079.998136* 0.0088 FIRE: 17 13:22:48 -2079.998174* 0.0078 FIRE: 18 13:22:48 -2079.998211* 0.0068 FIRE: 19 13:22:48 -2079.998247* 0.0056 FIRE: 20 13:22:48 -2079.998280* 0.0041 FIRE: 21 13:22:48 -2079.998307* 0.0025 FIRE: 22 13:22:48 -2079.998325* 0.0013 FIRE: 23 13:22:48 -2079.998332* 0.0026 FIRE: 24 13:22:48 -2079.998332* 0.0025 FIRE: 25 13:22:48 -2079.998333* 0.0025 FIRE: 26 13:22:48 -2079.998334* 0.0024 FIRE: 27 13:22:48 -2079.998336* 0.0023 FIRE: 28 13:22:48 -2079.998337* 0.0021 FIRE: 29 13:22:49 -2079.998339* 0.0020 FIRE: 30 13:22:49 -2079.998341* 0.0018 FIRE: 31 13:22:49 -2079.998343* 0.0016 FIRE: 32 13:22:49 -2079.998345* 0.0013 FIRE: 33 13:22:49 -2079.998348* 0.0010 FIRE: 34 13:22:49 -2079.998350* 0.0007 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.299453 Iterations: 175 Function evaluations: 385 Current VFE: 1.2994528176604945 Energy of Supercell: -2086.1268264146465 Unrelaxed Cell Volume: 7522.518415468228 Current Relaxed Cell Volume: 7510.788662108981 Current Relaxation Volume: 11.729753359247297 Current Cell: [[ 1.75807269e+01 0.00000000e+00 0.00000000e+00] [-8.79036332e+00 1.52253559e+01 0.00000000e+00] [-3.60245753e-05 1.27494489e-04 2.80595861e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:12 -2079.998376* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.299453 Iterations: 272 Function evaluations: 527 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:42 -2079.998376* 0.0010 FIRE: 1 13:23:42 -2079.998377* 0.0010 FIRE: 2 13:23:42 -2079.998377* 0.0010 FIRE: 3 13:23:43 -2079.998378* 0.0009 FIRE: 4 13:23:43 -2079.998379* 0.0009 FIRE: 5 13:23:43 -2079.998380* 0.0008 FIRE: 6 13:23:43 -2079.998381* 0.0007 FIRE: 7 13:23:43 -2079.998382* 0.0007 FIRE: 8 13:23:43 -2079.998383* 0.0006 FIRE: 9 13:23:43 -2079.998385* 0.0006 FIRE: 10 13:23:43 -2079.998386* 0.0005 FIRE: 11 13:23:43 -2079.998388* 0.0005 FIRE: 12 13:23:43 -2079.998389* 0.0003 FIRE: 13 13:23:43 -2079.998389* 0.0002 FIRE: 14 13:23:43 -2079.998389* 0.0001 FIRE: 15 13:23:43 -2079.998389* 0.0001 FIRE: 16 13:23:43 -2079.998389* 0.0001 FIRE: 17 13:23:43 -2079.998389* 0.0001 FIRE: 18 13:23:43 -2079.998389* 0.0001 FIRE: 19 13:23:43 -2079.998390* 0.0001 FIRE: 20 13:23:43 -2079.998390* 0.0001 Optimization terminated successfully. Current function value: 1.299440 Iterations: 307 Function evaluations: 616 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.2994395571481618 Vacancy Formation Energy (unrelaxed): 2.3230142457082366 Unrelaxed Cell Volume: 7522.518415468228 Relaxed Cell Volume: 7510.788662108981 Relaxation Volume: 11.729753359247297 Relaxed Cell Vector: [17.580746676158874, -8.790374166893415, 15.225373266270404, -5.358848762353416e-05, 7.4979583193790465e-06, 28.05947087887174] Unrelaxed Cell Vector: [17.45618840362876, -8.72809420181438, 15.117502610789831, 0.0, 0.0, 28.505836295186207] Relaxed Cell: [[ 1.75807467e+01 0.00000000e+00 0.00000000e+00] [-8.79037417e+00 1.52253733e+01 0.00000000e+00] [-5.35884876e-05 7.49795832e-06 2.80594709e+01]] Unrelaxed Cell: [[17.4561884 0. 0. ] [-8.7280942 15.11750261 0. ] [ 0. 0. 28.5058363 ]] Supercell Size: 7 Unrelaxed Cell: [[ 20.36555314 0. 0. ] [-10.18277657 17.63708638 0. ] [ 0. 0. 33.25680901]] Unrelaxed Cell Vector: [20.365553137566888, -10.182776568783444, 17.637086379254804, 0.0, 0.0, 33.25680901105058] Unrelaxed Cell Energy: -3312.6921363896413 Energy of Unrelaxed Cell With Vacancy: -3312.6921363896413 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:14 -3305.540125* 0.1456 FIRE: 1 13:24:14 -3305.544335* 0.1401 FIRE: 2 13:24:14 -3305.552161* 0.1294 FIRE: 3 13:24:14 -3305.562508* 0.1142 FIRE: 4 13:24:14 -3305.573958* 0.0952 FIRE: 5 13:24:14 -3305.585008* 0.0739 FIRE: 6 13:24:14 -3305.594322* 0.0519 FIRE: 7 13:24:14 -3305.600992* 0.0324 FIRE: 8 13:24:14 -3305.604967* 0.0260 FIRE: 9 13:24:15 -3305.605916* 0.0386 FIRE: 10 13:24:15 -3305.606060* 0.0377 FIRE: 11 13:24:15 -3305.606337* 0.0360 FIRE: 12 13:24:15 -3305.606727* 0.0335 FIRE: 13 13:24:15 -3305.607202* 0.0303 FIRE: 14 13:24:15 -3305.607728* 0.0264 FIRE: 15 13:24:15 -3305.608267* 0.0220 FIRE: 16 13:24:15 -3305.608785* 0.0172 FIRE: 17 13:24:15 -3305.609294* 0.0117 FIRE: 18 13:24:16 -3305.609739* 0.0084 FIRE: 19 13:24:16 -3305.610062* 0.0059 FIRE: 20 13:24:16 -3305.610227* 0.0093 FIRE: 21 13:24:16 -3305.610250* 0.0140 FIRE: 22 13:24:16 -3305.610261* 0.0138 FIRE: 23 13:24:16 -3305.610281* 0.0134 FIRE: 24 13:24:16 -3305.610310* 0.0128 FIRE: 25 13:24:16 -3305.610347* 0.0120 FIRE: 26 13:24:16 -3305.610390* 0.0111 FIRE: 27 13:24:16 -3305.610436* 0.0100 FIRE: 28 13:24:17 -3305.610485* 0.0087 FIRE: 29 13:24:17 -3305.610538* 0.0073 FIRE: 30 13:24:17 -3305.610594* 0.0055 FIRE: 31 13:24:17 -3305.610649* 0.0041 FIRE: 32 13:24:17 -3305.610700* 0.0027 FIRE: 33 13:24:17 -3305.610742* 0.0022 FIRE: 34 13:24:17 -3305.610775* 0.0029 FIRE: 35 13:24:17 -3305.610805* 0.0044 FIRE: 36 13:24:17 -3305.610835* 0.0053 FIRE: 37 13:24:17 -3305.610873* 0.0053 FIRE: 38 13:24:17 -3305.610916* 0.0044 FIRE: 39 13:24:18 -3305.610957* 0.0032 FIRE: 40 13:24:18 -3305.610981* 0.0020 FIRE: 41 13:24:18 -3305.610978* 0.0022 FIRE: 42 13:24:18 -3305.610980* 0.0021 FIRE: 43 13:24:18 -3305.610984* 0.0019 FIRE: 44 13:24:18 -3305.610988* 0.0016 FIRE: 45 13:24:18 -3305.610993* 0.0013 FIRE: 46 13:24:18 -3305.610998* 0.0011 FIRE: 47 13:24:18 -3305.611002* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.747675 Iterations: 224 Function evaluations: 459 Current VFE: 0.7476748467920515 Energy of Supercell: -3312.6921363896413 Unrelaxed Cell Volume: 11945.480631970384 Current Relaxed Cell Volume: 11929.828357585446 Current Relaxation Volume: 15.65227438493821 Current Cell: [[ 2.05114663e+01 0.00000000e+00 0.00000000e+00] [-1.02557323e+01 1.77634506e+01 0.00000000e+00] [ 1.42134286e-04 -4.77302023e-05 3.27423734e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:02 -3307.115464* 0.0426 FIRE: 1 13:25:02 -3307.115638* 0.0412 FIRE: 2 13:25:02 -3307.115961* 0.0386 FIRE: 3 13:25:02 -3307.116393* 0.0348 FIRE: 4 13:25:02 -3307.116880* 0.0302 FIRE: 5 13:25:02 -3307.117370* 0.0252 FIRE: 6 13:25:02 -3307.117822* 0.0204 FIRE: 7 13:25:02 -3307.118211* 0.0165 FIRE: 8 13:25:02 -3307.118563* 0.0138 FIRE: 9 13:25:02 -3307.118868* 0.0126 FIRE: 10 13:25:02 -3307.119119* 0.0120 FIRE: 11 13:25:03 -3307.119305* 0.0113 FIRE: 12 13:25:03 -3307.119403* 0.0107 FIRE: 13 13:25:03 -3307.119412* 0.0089 FIRE: 14 13:25:03 -3307.119426* 0.0087 FIRE: 15 13:25:03 -3307.119453* 0.0082 FIRE: 16 13:25:03 -3307.119490* 0.0076 FIRE: 17 13:25:03 -3307.119532* 0.0068 FIRE: 18 13:25:03 -3307.119577* 0.0060 FIRE: 19 13:25:03 -3307.119619* 0.0050 FIRE: 20 13:25:03 -3307.119656* 0.0041 FIRE: 21 13:25:03 -3307.119688* 0.0030 FIRE: 22 13:25:03 -3307.119714* 0.0020 FIRE: 23 13:25:03 -3307.119730* 0.0017 FIRE: 24 13:25:03 -3307.119735* 0.0022 FIRE: 25 13:25:03 -3307.119736* 0.0022 FIRE: 26 13:25:04 -3307.119737* 0.0021 FIRE: 27 13:25:04 -3307.119738* 0.0020 FIRE: 28 13:25:04 -3307.119740* 0.0018 FIRE: 29 13:25:04 -3307.119742* 0.0016 FIRE: 30 13:25:04 -3307.119744* 0.0014 FIRE: 31 13:25:04 -3307.119747* 0.0011 FIRE: 32 13:25:04 -3307.119749* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743373 Iterations: 186 Function evaluations: 404 Current VFE: 0.7433729733706969 Energy of Supercell: -3312.6921363896413 Unrelaxed Cell Volume: 11945.480631970384 Current Relaxed Cell Volume: 11929.573360824485 Current Relaxation Volume: 15.907271145899358 Current Cell: [[ 2.05118210e+01 0.00000000e+00 0.00000000e+00] [-1.02559113e+01 1.77637588e+01 0.00000000e+00] [ 1.45518567e-04 -4.81697938e-05 3.27405392e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:47 -3307.119766* 0.0011 FIRE: 1 13:25:48 -3307.119766* 0.0011 FIRE: 2 13:25:48 -3307.119767* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743372 Iterations: 275 Function evaluations: 534 Current VFE: 0.7433718755150949 Energy of Supercell: -3312.6921363896413 Unrelaxed Cell Volume: 11945.480631970384 Current Relaxed Cell Volume: 11929.57247617971 Current Relaxation Volume: 15.908155790673845 Current Cell: [[ 2.05118217e+01 0.00000000e+00 0.00000000e+00] [-1.02559111e+01 1.77637590e+01 0.00000000e+00] [ 2.94068230e-06 1.46005405e-06 3.27405353e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:30 -3307.119767* 0.0010 FIRE: 1 13:26:30 -3307.119768* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743372 Iterations: 160 Function evaluations: 353 Current VFE: 0.7433715618321912 Energy of Supercell: -3312.6921363896413 Unrelaxed Cell Volume: 11945.480631970384 Current Relaxed Cell Volume: 11929.572475894329 Current Relaxation Volume: 15.908156076055093 Current Cell: [[ 2.05118217e+01 0.00000000e+00 0.00000000e+00] [-1.02559111e+01 1.77637590e+01 0.00000000e+00] [ 3.01045543e-06 1.45920911e-06 3.27405353e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:56 -3307.119768* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.743372 Iterations: 145 Function evaluations: 336 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:25 -3307.119768* 0.0010 FIRE: 1 13:27:25 -3307.119768* 0.0009 FIRE: 2 13:27:25 -3307.119768* 0.0009 FIRE: 3 13:27:25 -3307.119769* 0.0008 FIRE: 4 13:27:25 -3307.119770* 0.0007 FIRE: 5 13:27:25 -3307.119771* 0.0006 FIRE: 6 13:27:25 -3307.119772* 0.0005 FIRE: 7 13:27:25 -3307.119773* 0.0003 FIRE: 8 13:27:25 -3307.119774* 0.0003 FIRE: 9 13:27:26 -3307.119775* 0.0004 FIRE: 10 13:27:26 -3307.119776* 0.0005 FIRE: 11 13:27:26 -3307.119777* 0.0006 FIRE: 12 13:27:26 -3307.119777* 0.0006 FIRE: 13 13:27:26 -3307.119778* 0.0004 FIRE: 14 13:27:26 -3307.119779* 0.0002 FIRE: 15 13:27:26 -3307.119779* 0.0001 FIRE: 16 13:27:26 -3307.119779* 0.0001 FIRE: 17 13:27:26 -3307.119779* 0.0001 FIRE: 18 13:27:26 -3307.119779* 0.0001 FIRE: 19 13:27:27 -3307.119779* 0.0001 FIRE: 20 13:27:27 -3307.119779* 0.0001 Optimization terminated successfully. Current function value: 0.743360 Iterations: 229 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.743360386112272 Vacancy Formation Energy (unrelaxed): 2.323014245712784 Unrelaxed Cell Volume: 11945.480631970384 Relaxed Cell Volume: 11929.572475894329 Relaxation Volume: 15.908156076055093 Relaxed Cell Vector: [20.511829962562558, -10.255915660470416, 17.763765405961486, 3.0745959743633015e-06, 1.4976943494803338e-06, 32.740484561790105] Unrelaxed Cell Vector: [20.365553137566888, -10.182776568783444, 17.637086379254804, 0.0, 0.0, 33.25680901105058] Relaxed Cell: [[ 2.05118300e+01 0.00000000e+00 0.00000000e+00] [-1.02559157e+01 1.77637654e+01 0.00000000e+00] [ 3.07459597e-06 1.49769435e-06 3.27404846e+01]] Unrelaxed Cell: [[ 20.36555314 0. 0. ] [-10.18277657 17.63708638 0. ] [ 0. 0. 33.25680901]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3230142457173315, 2.3230142457082366, 2.323014245712784] Formation Energy By Size: [1.6983773589231532, 1.2994395571481618, 0.743360386112272] Relaxation Volume By Size: [8.7456445857988, 11.729753359247297, 15.908156076055093] [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: [2.32301425 2.32301425] Fitting Results: (array([2.32301425e+00, 2.69839886e-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 1.29943956] Fitting Results: (array([ 0.75144807, 118.36616097]), 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: [ 8.74564459 11.72975336] Fitting Results: (array([ 15.82880387, -885.3949108 ]), 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: [2.32301425 2.32301425] Fitting Results: (array([ 2.32301425e+00, -2.65294298e-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: [1.29943956 0.74336039] Fitting Results: (array([-2.02412062e-01, 3.24399950e+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: [11.72975336 15.90815608] Fitting Results: (array([ 23.01473078, -2437.55512191]), 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: [2.32301425 2.32301425 2.32301425] Fitting Results: (array([2.32301425e+00, 1.14517721e-09]), array([2.38068256e-23]), 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 1.29943956 0.74336039] Fitting Results: (array([ 0.32383489, 178.17035113]), 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: [ 8.74564459 11.72975336 15.90815608] Fitting Results: (array([ 19.05023745, -1335.93113089]), array([2.0028565]), 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: [2.32301425 2.32301425 2.32301425] Fitting Results: (array([ 2.32301425e+00, -3.13535652e-08, 1.38542590e-07]), 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 1.29943956 0.74336039] Fitting Results: (array([-1.20242672e+00, 1.42941614e+03, -5.33407818e+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: [ 8.74564459 11.72975336 15.90815608] Fitting Results: (array([ 3.05483638e+01, -1.07622196e+04, 4.01843987e+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: [2.32301425 2.32301425 2.32301425] Fitting Results: (array([ 2.32301425e+00, -1.57453409e-08, 3.24779351e-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 1.29943956 0.74336039] Fitting Results: (array([-9.28025866e-01, 8.28478277e+02, -1.25044469e+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: [ 8.74564459 11.72975336 15.90815608] Fitting Results: (array([ 2.84811588e+01, -6.23504061e+03, 9.42025334e+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: [2.32301425 2.32301425 2.32301425] Fitting Results: (array([ 2.32301425e+00, -1.05938372e-08, 1.05247070e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.69837736 1.29943956 0.74336039] Fitting Results: (array([-7.49350212e-01, 6.30138376e+02, -4.05215537e+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: [ 8.74564459 11.72975336 15.90815608] Fitting Results: (array([ 2.71351017e+01, -4.74084247e+03, 3.05270042e+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: [[2.3230142456957448, 2.3230142457205187], [2.323014245706851], [2.3230142457464917], [2.3230142457393654], [2.323014245734725]] Formation Energy Fits By Size: [[0.7514480711935039, -0.20241206226372982], [0.3238348895347855], [-1.2024267183076012], [-0.928025865622895], [-0.7493502121818645]] Relaxation Volume Fits By Size: [[15.828803872225997, 23.01473077550772], [19.05023745404688], [30.548363819270797], [28.481158785296206], [27.13510170628851]] [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" 2.3230142457205187 "source-unit" "eV" "source-std-uncert-value" 1.117571991929543e-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" 2.909364733938127 "source-unit" "angstrom" } "host-b" { "source-value" 2.909364733938127 "source-unit" "angstrom" } "host-c" { "source-value" 4.750972715864368 "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" 4.828997283367426 "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" 2.909364733938127 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.909364733938127 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.750972715864368 "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" -0.20241206226372982 "source-unit" "eV" "source-std-uncert-value" 1.0000146561063188 } "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" 2.909364733938127 "source-unit" "angstrom" } "host-b" { "source-value" 2.909364733938127 "source-unit" "angstrom" } "host-c" { "source-value" 4.750972715864368 "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" 4.828997283367426 "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" 2.909364733938127 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.909364733938127 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.750972715864368 "source-unit" 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