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: Li bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 [3.889850109815598] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[19.44925055 0. 0. ] [ 0. 19.44925055 0. ] [ 0. 0. 19.44925055]] Unrelaxed Cell Vector: [19.44925054907799, 0.0, 19.44925054907799, 0.0, 0.0, 19.44925054907799] Unrelaxed Cell Energy: -418.96877527795533 Energy of Unrelaxed Cell With Vacancy: -418.96877527795533 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:58 -415.617025* 0.1848 FIRE: 1 16:10:58 -415.620803* 0.1822 FIRE: 2 16:10:58 -415.628145* 0.1770 FIRE: 3 16:10:58 -415.638648* 0.1694 FIRE: 4 16:10:58 -415.651769* 0.1598 FIRE: 5 16:10:58 -415.666882* 0.1485 FIRE: 6 16:10:59 -415.683345* 0.1360 FIRE: 7 16:10:59 -415.700563* 0.1227 FIRE: 8 16:10:59 -415.719862* 0.1077 FIRE: 9 16:10:59 -415.740836* 0.0913 FIRE: 10 16:10:59 -415.762880* 0.0740 FIRE: 11 16:10:59 -415.785118* 0.0564 FIRE: 12 16:10:59 -415.806290* 0.0478 FIRE: 13 16:10:59 -415.824644* 0.0373 FIRE: 14 16:10:59 -415.838084* 0.0283 FIRE: 15 16:10:59 -415.844795* 0.0283 FIRE: 16 16:10:59 -415.844174* 0.0321 FIRE: 17 16:10:59 -415.844694* 0.0316 FIRE: 18 16:10:59 -415.845689* 0.0306 FIRE: 19 16:11:00 -415.847072* 0.0291 FIRE: 20 16:11:00 -415.848729* 0.0270 FIRE: 21 16:11:00 -415.850524* 0.0245 FIRE: 22 16:11:00 -415.852323* 0.0215 FIRE: 23 16:11:00 -415.853998* 0.0180 FIRE: 24 16:11:00 -415.855583* 0.0141 FIRE: 25 16:11:00 -415.856897* 0.0099 FIRE: 26 16:11:00 -415.857752* 0.0061 FIRE: 27 16:11:01 -415.858020* 0.0072 FIRE: 28 16:11:01 -415.858034* 0.0072 FIRE: 29 16:11:01 -415.858063* 0.0070 FIRE: 30 16:11:01 -415.858104* 0.0067 FIRE: 31 16:11:01 -415.858155* 0.0063 FIRE: 32 16:11:01 -415.858214* 0.0058 FIRE: 33 16:11:01 -415.858276* 0.0053 FIRE: 34 16:11:02 -415.858339* 0.0047 FIRE: 35 16:11:02 -415.858406* 0.0039 FIRE: 36 16:11:02 -415.858472* 0.0030 FIRE: 37 16:11:02 -415.858531* 0.0021 FIRE: 38 16:11:02 -415.858574* 0.0019 FIRE: 39 16:11:02 -415.858597* 0.0015 FIRE: 40 16:11:02 -415.858599* 0.0020 FIRE: 41 16:11:03 -415.858600* 0.0020 FIRE: 42 16:11:03 -415.858602* 0.0020 FIRE: 43 16:11:03 -415.858605* 0.0019 FIRE: 44 16:11:03 -415.858608* 0.0018 FIRE: 45 16:11:03 -415.858613* 0.0017 FIRE: 46 16:11:03 -415.858617* 0.0016 FIRE: 47 16:11:03 -415.858622* 0.0014 FIRE: 48 16:11:04 -415.858627* 0.0012 FIRE: 49 16:11:04 -415.858632* 0.0010 FIRE: 50 16:11:04 -415.858637* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432189 Iterations: 311 Function evaluations: 589 Current VFE: 1.432188519106603 Energy of Supercell: -418.96877527795533 Unrelaxed Cell Volume: 7357.133100301145 Current Relaxed Cell Volume: 7343.232109281183 Current Relaxation Volume: 13.90099101996202 Current Cell: [[1.94369935e+01 0.00000000e+00 0.00000000e+00] [2.09436880e-05 1.94369929e+01 0.00000000e+00] [3.83673725e-05 4.27240582e-05 1.94369935e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:43 -415.860712* 0.0024 FIRE: 1 16:12:43 -415.860713* 0.0024 FIRE: 2 16:12:43 -415.860714* 0.0023 FIRE: 3 16:12:43 -415.860717* 0.0022 FIRE: 4 16:12:44 -415.860720* 0.0021 FIRE: 5 16:12:44 -415.860723* 0.0020 FIRE: 6 16:12:44 -415.860728* 0.0018 FIRE: 7 16:12:44 -415.860732* 0.0016 FIRE: 8 16:12:44 -415.860737* 0.0014 FIRE: 9 16:12:44 -415.860743* 0.0012 FIRE: 10 16:12:45 -415.860749* 0.0010 FIRE: 11 16:12:45 -415.860756* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432144 Iterations: 276 Function evaluations: 528 Current VFE: 1.4321444509201342 Energy of Supercell: -418.96877527795533 Unrelaxed Cell Volume: 7357.133100301145 Current Relaxed Cell Volume: 7343.133249340636 Current Relaxation Volume: 13.999850960508411 Current Cell: [[1.94369062e+01 0.00000000e+00 0.00000000e+00] [3.94071506e-05 1.94369060e+01 0.00000000e+00] [2.60835596e-05 1.39543056e-05 1.94369060e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:39 -415.860756* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432144 Iterations: 355 Function evaluations: 644 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:14:27 -415.860756* 0.0009 FIRE: 1 16:14:28 -415.860756* 0.0009 FIRE: 2 16:14:28 -415.860757* 0.0009 FIRE: 3 16:14:28 -415.860757* 0.0009 FIRE: 4 16:14:28 -415.860758* 0.0009 FIRE: 5 16:14:28 -415.860760* 0.0008 FIRE: 6 16:14:28 -415.860761* 0.0008 FIRE: 7 16:14:28 -415.860763* 0.0008 FIRE: 8 16:14:28 -415.860764* 0.0008 FIRE: 9 16:14:28 -415.860766* 0.0008 FIRE: 10 16:14:28 -415.860769* 0.0008 FIRE: 11 16:14:28 -415.860772* 0.0007 FIRE: 12 16:14:28 -415.860774* 0.0006 FIRE: 13 16:14:28 -415.860777* 0.0005 FIRE: 14 16:14:29 -415.860780* 0.0003 FIRE: 15 16:14:29 -415.860782* 0.0002 FIRE: 16 16:14:29 -415.860782* 0.0001 FIRE: 17 16:14:29 -415.860782* 0.0002 FIRE: 18 16:14:29 -415.860782* 0.0002 FIRE: 19 16:14:29 -415.860782* 0.0002 FIRE: 20 16:14:29 -415.860782* 0.0002 Optimization terminated successfully. Current function value: 1.432118 Iterations: 198 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4321181693687208 Vacancy Formation Energy (unrelaxed): 1.6758751011116146 Unrelaxed Cell Volume: 7357.133100301145 Relaxed Cell Volume: 7343.133249340636 Relaxation Volume: 13.999850960508411 Relaxed Cell Vector: [19.436779774673905, 3.902697712038429e-05, 19.436779924830546, 2.6345761587627418e-05, 1.4261425016252957e-05, 19.436780339883367] Unrelaxed Cell Vector: [19.44925054907799, 0.0, 19.44925054907799, 0.0, 0.0, 19.44925054907799] Relaxed Cell: [[1.94367798e+01 0.00000000e+00 0.00000000e+00] [3.90269771e-05 1.94367799e+01 0.00000000e+00] [2.63457616e-05 1.42614250e-05 1.94367803e+01]] Unrelaxed Cell: [[19.44925055 0. 0. ] [ 0. 19.44925055 0. ] [ 0. 0. 19.44925055]] Supercell Size: 6 Unrelaxed Cell: [[23.33910066 0. 0. ] [ 0. 23.33910066 0. ] [ 0. 0. 23.33910066]] Unrelaxed Cell Vector: [23.33910065889359, 0.0, 23.33910065889359, 0.0, 0.0, 23.33910065889359] Unrelaxed Cell Energy: -723.9780436803331 Energy of Unrelaxed Cell With Vacancy: -723.9780436803331 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:02 -720.626293* 0.1848 FIRE: 1 16:15:03 -720.630071* 0.1822 FIRE: 2 16:15:03 -720.637413* 0.1770 FIRE: 3 16:15:03 -720.647917* 0.1694 FIRE: 4 16:15:03 -720.661038* 0.1598 FIRE: 5 16:15:03 -720.676150* 0.1485 FIRE: 6 16:15:03 -720.692614* 0.1360 FIRE: 7 16:15:03 -720.709832* 0.1227 FIRE: 8 16:15:03 -720.729131* 0.1077 FIRE: 9 16:15:03 -720.750106* 0.0913 FIRE: 10 16:15:03 -720.772152* 0.0740 FIRE: 11 16:15:03 -720.794394* 0.0564 FIRE: 12 16:15:03 -720.815567* 0.0478 FIRE: 13 16:15:03 -720.833917* 0.0373 FIRE: 14 16:15:04 -720.847344* 0.0286 FIRE: 15 16:15:04 -720.854050* 0.0282 FIRE: 16 16:15:04 -720.853475* 0.0321 FIRE: 17 16:15:04 -720.854001* 0.0316 FIRE: 18 16:15:04 -720.855009* 0.0306 FIRE: 19 16:15:04 -720.856415* 0.0292 FIRE: 20 16:15:04 -720.858106* 0.0272 FIRE: 21 16:15:04 -720.859950* 0.0247 FIRE: 22 16:15:04 -720.861817* 0.0217 FIRE: 23 16:15:04 -720.863588* 0.0182 FIRE: 24 16:15:04 -720.865316* 0.0141 FIRE: 25 16:15:04 -720.866840* 0.0100 FIRE: 26 16:15:04 -720.867982* 0.0060 FIRE: 27 16:15:04 -720.868597* 0.0048 FIRE: 28 16:15:05 -720.868632* 0.0089 FIRE: 29 16:15:05 -720.868657* 0.0087 FIRE: 30 16:15:05 -720.868705* 0.0084 FIRE: 31 16:15:05 -720.868775* 0.0079 FIRE: 32 16:15:05 -720.868861* 0.0073 FIRE: 33 16:15:05 -720.868959* 0.0067 FIRE: 34 16:15:05 -720.869065* 0.0063 FIRE: 35 16:15:05 -720.869173* 0.0059 FIRE: 36 16:15:05 -720.869287* 0.0053 FIRE: 37 16:15:05 -720.869402* 0.0047 FIRE: 38 16:15:05 -720.869507* 0.0038 FIRE: 39 16:15:05 -720.869590* 0.0027 FIRE: 40 16:15:05 -720.869641* 0.0018 FIRE: 41 16:15:06 -720.869661* 0.0021 FIRE: 42 16:15:06 -720.869663* 0.0021 FIRE: 43 16:15:06 -720.869667* 0.0020 FIRE: 44 16:15:06 -720.869672* 0.0020 FIRE: 45 16:15:06 -720.869679* 0.0018 FIRE: 46 16:15:06 -720.869687* 0.0017 FIRE: 47 16:15:06 -720.869696* 0.0016 FIRE: 48 16:15:06 -720.869706* 0.0015 FIRE: 49 16:15:06 -720.869717* 0.0014 FIRE: 50 16:15:06 -720.869730* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.431223 Iterations: 297 Function evaluations: 558 Current VFE: 1.4312234910959205 Energy of Supercell: -723.9780436803331 Unrelaxed Cell Volume: 12713.125997320387 Current Relaxed Cell Volume: 12699.155303443515 Current Relaxation Volume: 13.970693876872247 Current Cell: [[2.33305484e+01 0.00000000e+00 0.00000000e+00] [4.78566682e-06 2.33305486e+01 0.00000000e+00] [4.13130116e-05 4.58687504e-05 2.33305477e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:47 -720.870945* 0.0017 FIRE: 1 16:15:47 -720.870946* 0.0017 FIRE: 2 16:15:47 -720.870949* 0.0017 FIRE: 3 16:15:47 -720.870953* 0.0016 FIRE: 4 16:15:48 -720.870958* 0.0016 FIRE: 5 16:15:48 -720.870964* 0.0015 FIRE: 6 16:15:48 -720.870971* 0.0015 FIRE: 7 16:15:48 -720.870978* 0.0014 FIRE: 8 16:15:48 -720.870987* 0.0014 FIRE: 9 16:15:48 -720.870998* 0.0013 FIRE: 10 16:15:48 -720.871009* 0.0012 FIRE: 11 16:15:48 -720.871022* 0.0011 FIRE: 12 16:15:48 -720.871036* 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.431133 Iterations: 334 Function evaluations: 623 Current VFE: 1.431132610454597 Energy of Supercell: -723.9780436803331 Unrelaxed Cell Volume: 12713.125997320387 Current Relaxed Cell Volume: 12699.052051146104 Current Relaxation Volume: 14.073946174283265 Current Cell: [[2.33304858e+01 0.00000000e+00 0.00000000e+00] [1.21016466e-05 2.33304841e+01 0.00000000e+00] [1.12023740e-06 1.44660953e-06 2.33304852e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:34 -720.871036* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.431133 Iterations: 161 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:58 -720.871036* 0.0010 FIRE: 1 16:16:58 -720.871036* 0.0010 FIRE: 2 16:16:59 -720.871037* 0.0010 FIRE: 3 16:16:59 -720.871038* 0.0009 FIRE: 4 16:16:59 -720.871040* 0.0009 FIRE: 5 16:16:59 -720.871042* 0.0009 FIRE: 6 16:16:59 -720.871044* 0.0009 FIRE: 7 16:16:59 -720.871047* 0.0009 FIRE: 8 16:16:59 -720.871050* 0.0009 FIRE: 9 16:16:59 -720.871054* 0.0008 FIRE: 10 16:16:59 -720.871058* 0.0008 FIRE: 11 16:16:59 -720.871063* 0.0007 FIRE: 12 16:16:59 -720.871068* 0.0006 FIRE: 13 16:16:59 -720.871074* 0.0005 FIRE: 14 16:16:59 -720.871079* 0.0004 FIRE: 15 16:16:59 -720.871084* 0.0003 FIRE: 16 16:16:59 -720.871088* 0.0002 FIRE: 17 16:17:00 -720.871089* 0.0001 FIRE: 18 16:17:00 -720.871088* 0.0002 FIRE: 19 16:17:00 -720.871088* 0.0002 FIRE: 20 16:17:00 -720.871088* 0.0002 Optimization terminated successfully. Current function value: 1.431080 Iterations: 212 Function evaluations: 475 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4310803528856013 Vacancy Formation Energy (unrelaxed): 1.6758751011124104 Unrelaxed Cell Volume: 12713.125997320387 Relaxed Cell Volume: 12699.052051146104 Relaxation Volume: 14.073946174283265 Relaxed Cell Vector: [23.330375910713474, 1.190830033706212e-05, 23.330375067060473, 1.1335995460511535e-06, 1.4831865914997043e-06, 23.330375063332735] Unrelaxed Cell Vector: [23.33910065889359, 0.0, 23.33910065889359, 0.0, 0.0, 23.33910065889359] Relaxed Cell: [[2.33303759e+01 0.00000000e+00 0.00000000e+00] [1.19083003e-05 2.33303751e+01 0.00000000e+00] [1.13359955e-06 1.48318659e-06 2.33303751e+01]] Unrelaxed Cell: [[23.33910066 0. 0. ] [ 0. 23.33910066 0. ] [ 0. 0. 23.33910066]] Supercell Size: 7 Unrelaxed Cell: [[27.22895077 0. 0. ] [ 0. 27.22895077 0. ] [ 0. 0. 27.22895077]] Unrelaxed Cell Vector: [27.228950768709186, 0.0, 27.228950768709186, 0.0, 0.0, 27.228950768709186] Unrelaxed Cell Energy: -1149.6503193627816 Energy of Unrelaxed Cell With Vacancy: -1149.6503193627816 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:32 -1146.298569* 0.1848 FIRE: 1 16:17:32 -1146.302347* 0.1822 FIRE: 2 16:17:32 -1146.309689* 0.1770 FIRE: 3 16:17:32 -1146.320192* 0.1694 FIRE: 4 16:17:32 -1146.333313* 0.1598 FIRE: 5 16:17:32 -1146.348426* 0.1485 FIRE: 6 16:17:32 -1146.364890* 0.1360 FIRE: 7 16:17:32 -1146.382107* 0.1227 FIRE: 8 16:17:32 -1146.401406* 0.1077 FIRE: 9 16:17:32 -1146.422382* 0.0913 FIRE: 10 16:17:32 -1146.444428* 0.0740 FIRE: 11 16:17:32 -1146.466670* 0.0564 FIRE: 12 16:17:33 -1146.487844* 0.0478 FIRE: 13 16:17:33 -1146.506194* 0.0373 FIRE: 14 16:17:33 -1146.519621* 0.0286 FIRE: 15 16:17:33 -1146.526324* 0.0282 FIRE: 16 16:17:33 -1146.525740* 0.0321 FIRE: 17 16:17:33 -1146.526266* 0.0316 FIRE: 18 16:17:33 -1146.527274* 0.0306 FIRE: 19 16:17:33 -1146.528681* 0.0291 FIRE: 20 16:17:33 -1146.530371* 0.0272 FIRE: 21 16:17:33 -1146.532217* 0.0247 FIRE: 22 16:17:33 -1146.534086* 0.0217 FIRE: 23 16:17:33 -1146.535860* 0.0182 FIRE: 24 16:17:33 -1146.537594* 0.0141 FIRE: 25 16:17:33 -1146.539128* 0.0100 FIRE: 26 16:17:34 -1146.540292* 0.0060 FIRE: 27 16:17:34 -1146.540953* 0.0048 FIRE: 28 16:17:34 -1146.541083* 0.0089 FIRE: 29 16:17:34 -1146.541112* 0.0087 FIRE: 30 16:17:34 -1146.541168* 0.0084 FIRE: 31 16:17:34 -1146.541247* 0.0079 FIRE: 32 16:17:34 -1146.541347* 0.0072 FIRE: 33 16:17:34 -1146.541461* 0.0066 FIRE: 34 16:17:34 -1146.541584* 0.0063 FIRE: 35 16:17:34 -1146.541711* 0.0059 FIRE: 36 16:17:34 -1146.541848* 0.0054 FIRE: 37 16:17:34 -1146.541989* 0.0047 FIRE: 38 16:17:34 -1146.542122* 0.0038 FIRE: 39 16:17:34 -1146.542238* 0.0028 FIRE: 40 16:17:34 -1146.542329* 0.0021 FIRE: 41 16:17:35 -1146.542396* 0.0023 FIRE: 42 16:17:35 -1146.542448* 0.0027 FIRE: 43 16:17:35 -1146.542500* 0.0028 FIRE: 44 16:17:35 -1146.542564* 0.0026 FIRE: 45 16:17:35 -1146.542637* 0.0026 FIRE: 46 16:17:35 -1146.542700* 0.0020 FIRE: 47 16:17:35 -1146.542726* 0.0022 FIRE: 48 16:17:35 -1146.542729* 0.0021 FIRE: 49 16:17:35 -1146.542736* 0.0020 FIRE: 50 16:17:35 -1146.542745* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.430900 Iterations: 296 Function evaluations: 571 Current VFE: 1.430900121401237 Energy of Supercell: -1149.6503193627816 Unrelaxed Cell Volume: 20187.973227226325 Current Relaxed Cell Volume: 20173.708190296256 Current Relaxation Volume: 14.265036930068163 Current Cell: [[2.72225366e+01 0.00000000e+00 0.00000000e+00] [3.50067799e-05 2.72225354e+01 0.00000000e+00] [3.66589965e-05 6.58646961e-05 2.72225355e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:14 -1146.543544* 0.0017 FIRE: 1 16:18:14 -1146.543545* 0.0017 FIRE: 2 16:18:14 -1146.543547* 0.0017 FIRE: 3 16:18:14 -1146.543550* 0.0016 FIRE: 4 16:18:15 -1146.543553* 0.0015 FIRE: 5 16:18:15 -1146.543558* 0.0013 FIRE: 6 16:18:15 -1146.543562* 0.0012 FIRE: 7 16:18:15 -1146.543566* 0.0010 FIRE: 8 16:18:15 -1146.543571* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.430873 Iterations: 257 Function evaluations: 497 Current VFE: 1.430873488083762 Energy of Supercell: -1149.6503193627816 Unrelaxed Cell Volume: 20187.973227226325 Current Relaxed Cell Volume: 20173.70663476127 Current Relaxation Volume: 14.26659246505369 Current Cell: [[ 2.72225350e+01 0.00000000e+00 0.00000000e+00] [-4.08351754e-07 2.72225349e+01 0.00000000e+00] [-3.35439844e-07 4.81550742e-07 2.72225355e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:49 -1146.543571* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.430873 Iterations: 107 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:08 -1146.543571* 0.0008 FIRE: 1 16:19:08 -1146.543571* 0.0008 FIRE: 2 16:19:08 -1146.543572* 0.0008 FIRE: 3 16:19:08 -1146.543573* 0.0007 FIRE: 4 16:19:08 -1146.543574* 0.0007 FIRE: 5 16:19:08 -1146.543575* 0.0006 FIRE: 6 16:19:08 -1146.543577* 0.0006 FIRE: 7 16:19:08 -1146.543578* 0.0005 FIRE: 8 16:19:08 -1146.543580* 0.0004 FIRE: 9 16:19:09 -1146.543582* 0.0003 FIRE: 10 16:19:09 -1146.543584* 0.0002 FIRE: 11 16:19:09 -1146.543585* 0.0002 FIRE: 12 16:19:09 -1146.543587* 0.0001 FIRE: 13 16:19:09 -1146.543588* 0.0002 FIRE: 14 16:19:09 -1146.543588* 0.0002 FIRE: 15 16:19:09 -1146.543588* 0.0003 FIRE: 16 16:19:09 -1146.543589* 0.0003 FIRE: 17 16:19:09 -1146.543589* 0.0003 FIRE: 18 16:19:09 -1146.543589* 0.0003 FIRE: 19 16:19:09 -1146.543589* 0.0002 FIRE: 20 16:19:09 -1146.543589* 0.0002 Optimization terminated successfully. Current function value: 1.430855 Iterations: 169 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4308553240350648 Vacancy Formation Energy (unrelaxed): 1.6758751011116146 Unrelaxed Cell Volume: 20187.973227226325 Relaxed Cell Volume: 20173.70663476127 Relaxation Volume: 14.26659246505369 Relaxed Cell Vector: [27.222535427820866, -4.114075967301826e-07, 27.22253655851129, -3.425491737863589e-07, 4.816583618748239e-07, 27.222534953990593] Unrelaxed Cell Vector: [27.228950768709186, 0.0, 27.228950768709186, 0.0, 0.0, 27.228950768709186] Relaxed Cell: [[ 2.72225354e+01 0.00000000e+00 0.00000000e+00] [-4.11407597e-07 2.72225366e+01 0.00000000e+00] [-3.42549174e-07 4.81658362e-07 2.72225350e+01]] Unrelaxed Cell: [[27.22895077 0. 0. ] [ 0. 27.22895077 0. ] [ 0. 0. 27.22895077]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6758751011116146, 1.6758751011124104, 1.6758751011116146] Formation Energy By Size: [1.4321181693687208, 1.4310803528856013, 1.4308553240350648] Relaxation Volume By Size: [13.999850960508411, 14.073946174283265, 14.26659246505369] [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: [1.6758751 1.6758751] Fitting Results: (array([ 1.67587510e+00, -2.36093596e-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: [1.43211817 1.43108035] Fitting Results: (array([1.42965478, 0.30792357]), 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: [13.99985096 14.07394617] Fitting Results: (array([ 14.17572531, -21.9842942 ]), 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: [1.6758751 1.6758751] Fitting Results: (array([1.67587510e+00, 4.64200905e-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: [1.43108035 1.43085532] Fitting Results: (array([1.4304726, 0.1312751]), 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: [14.07394617 14.26659247] Fitting Results: (array([ 14.59424285, -112.38408182]), 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: [1.6758751 1.6758751 1.6758751] Fitting Results: (array([ 1.6758751e+00, -3.2858272e-11]), array([4.07836332e-25]), 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: [1.43211817 1.43108035 1.43085532] Fitting Results: (array([1.43002141, 0.25664888]), array([2.59415858e-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: [13.99985096 14.07394617 14.26659247] Fitting Results: (array([ 14.36334571, -48.22409748]), array([0.00679378]), 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: [1.6758751 1.6758751 1.6758751] Fitting Results: (array([ 1.67587510e+00, 4.22076248e-09, -1.81332443e-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: [1.43211817 1.43108035 1.43085532] Fitting Results: (array([ 1.43132999, -0.81613952, 4.57331185]), 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: [13.99985096 14.07394617 14.26659247] Fitting Results: (array([ 15.03301123, -597.22314586, 2340.39055894]), 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: [1.6758751 1.6758751 1.6758751] Fitting Results: (array([ 1.67587510e+00, 2.17786907e-09, -4.25089738e-08]), 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: [1.43211817 1.43108035 1.43085532] Fitting Results: (array([ 1.43109472, -0.30090968, 10.72101554]), 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: [13.99985096 14.07394617 14.26659247] Fitting Results: (array([ 14.91261458, -333.5544734 , 5486.47552708]), 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: [1.6758751 1.6758751 1.6758751] Fitting Results: (array([ 1.67587510e+00, 1.50361089e-09, -1.37753368e-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: [1.43211817 1.43108035 1.43085532] Fitting Results: (array([ 1.43094153, -0.13085776, 34.74221701]), 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: [13.99985096 14.07394617 14.26659247] Fitting Results: (array([ 1.48342185e+01, -2.46530471e+02, 1.77793160e+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: [[1.6758751011135038, 1.675875101110261], [1.6758751011120505], [1.675875101106861], [1.6758751011077944], [1.6758751011084025]] Formation Energy Fits By Size: [[1.4296547807934041, 1.4304725978010815], [1.4300214061721173], [1.4313299865994527], [1.4310947218301482], [1.4309415295715389]] Relaxation Volume Fits By Size: [[14.175725314083888, 14.59424284935615], [14.363345708899102], [15.033011233109319], [14.912614579015004], [14.83421850031502]] [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" 1.675875101110261 "source-unit" "eV" "source-std-uncert-value" 1.8164048697144926e-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" 3.889850109815598 "source-unit" "angstrom" } "host-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "host-c" { "source-value" 3.889850109815598 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.67587510111188 "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" 3.889850109815598 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889850109815598 "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" [ "Li" ] } } { "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" 1.4304725978010815 "source-unit" "eV" "source-std-uncert-value" 0.0008575811823013705 } "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" 3.889850109815598 "source-unit" "angstrom" } "host-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "host-c" { "source-value" 3.889850109815598 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.67587510111188 "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" 3.889850109815598 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889850109815598 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 14.59424284935615 "source-unit" "angstrom^3" "source-std-uncert-value" 0.43876985540302804 } "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" 3.889850109815598 "source-unit" "angstrom" } "host-b" { "source-value" 3.889850109815598 "source-unit" "angstrom" } "host-c" { "source-value" 3.889850109815598 "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" [ "Li" ] } } ]