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_001 [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 FIRE: 0 14:23:00 -415.617025 0.184838 FIRE: 1 14:23:01 -415.620803 0.182177 FIRE: 2 14:23:01 -415.628145 0.176961 FIRE: 3 14:23:01 -415.638648 0.169397 FIRE: 4 14:23:01 -415.651769 0.159787 FIRE: 5 14:23:02 -415.666882 0.148512 FIRE: 6 14:23:02 -415.683345 0.136006 FIRE: 7 14:23:03 -415.700563 0.122738 FIRE: 8 14:23:03 -415.719862 0.107724 FIRE: 9 14:23:03 -415.740836 0.091306 FIRE: 10 14:23:03 -415.762880 0.073989 FIRE: 11 14:23:04 -415.785118 0.056361 FIRE: 12 14:23:04 -415.806290 0.047817 FIRE: 13 14:23:04 -415.824644 0.037263 FIRE: 14 14:23:04 -415.838084 0.028286 FIRE: 15 14:23:04 -415.844795 0.028283 FIRE: 16 14:23:05 -415.844174 0.032054 FIRE: 17 14:23:05 -415.844694 0.031554 FIRE: 18 14:23:05 -415.845689 0.030553 FIRE: 19 14:23:06 -415.847072 0.029050 FIRE: 20 14:23:06 -415.848729 0.027041 FIRE: 21 14:23:06 -415.850524 0.024523 FIRE: 22 14:23:07 -415.852323 0.021498 FIRE: 23 14:23:07 -415.853998 0.017984 FIRE: 24 14:23:07 -415.855583 0.014122 FIRE: 25 14:23:08 -415.856897 0.009911 FIRE: 26 14:23:08 -415.857752 0.006139 FIRE: 27 14:23:08 -415.858020 0.007248 FIRE: 28 14:23:08 -415.858034 0.007151 FIRE: 29 14:23:09 -415.858063 0.006958 FIRE: 30 14:23:09 -415.858104 0.006672 FIRE: 31 14:23:09 -415.858155 0.006296 FIRE: 32 14:23:09 -415.858214 0.005836 FIRE: 33 14:23:10 -415.858276 0.005297 FIRE: 34 14:23:10 -415.858339 0.004687 FIRE: 35 14:23:10 -415.858406 0.003940 FIRE: 36 14:23:10 -415.858472 0.003044 FIRE: 37 14:23:11 -415.858531 0.002065 FIRE: 38 14:23:11 -415.858574 0.001902 FIRE: 39 14:23:11 -415.858597 0.001543 FIRE: 40 14:23:11 -415.858599 0.002042 FIRE: 41 14:23:12 -415.858600 0.002018 FIRE: 42 14:23:12 -415.858602 0.001972 FIRE: 43 14:23:12 -415.858605 0.001902 FIRE: 44 14:23:12 -415.858608 0.001811 FIRE: 45 14:23:13 -415.858613 0.001700 FIRE: 46 14:23:13 -415.858617 0.001569 FIRE: 47 14:23:13 -415.858622 0.001420 FIRE: 48 14:23:13 -415.858627 0.001238 FIRE: 49 14:23:14 -415.858632 0.001019 FIRE: 50 14:23:14 -415.858637 0.000760 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 FIRE: 0 14:25:46 -415.860712 0.002407 FIRE: 1 14:25:46 -415.860713 0.002375 FIRE: 2 14:25:46 -415.860714 0.002311 FIRE: 3 14:25:47 -415.860717 0.002217 FIRE: 4 14:25:47 -415.860720 0.002097 FIRE: 5 14:25:47 -415.860723 0.001954 FIRE: 6 14:25:47 -415.860728 0.001793 FIRE: 7 14:25:48 -415.860732 0.001620 FIRE: 8 14:25:48 -415.860737 0.001423 FIRE: 9 14:25:48 -415.860743 0.001207 FIRE: 10 14:25:48 -415.860749 0.001017 FIRE: 11 14:25:49 -415.860756 0.000938 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 FIRE: 0 14:27:52 -415.860756 0.000942 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432144 Iterations: 355 Function evaluations: 644 Step Time Energy fmax FIRE: 0 14:29:42 -415.860756 0.000941 FIRE: 1 14:29:42 -415.860756 0.000933 FIRE: 2 14:29:42 -415.860757 0.000916 FIRE: 3 14:29:42 -415.860757 0.000892 FIRE: 4 14:29:42 -415.860758 0.000861 FIRE: 5 14:29:43 -415.860760 0.000824 FIRE: 6 14:29:43 -415.860761 0.000817 FIRE: 7 14:29:43 -415.860763 0.000820 FIRE: 8 14:29:43 -415.860764 0.000816 FIRE: 9 14:29:44 -415.860766 0.000801 FIRE: 10 14:29:44 -415.860769 0.000768 FIRE: 11 14:29:44 -415.860772 0.000709 FIRE: 12 14:29:44 -415.860774 0.000618 FIRE: 13 14:29:44 -415.860777 0.000487 FIRE: 14 14:29:44 -415.860780 0.000316 FIRE: 15 14:29:45 -415.860782 0.000160 FIRE: 16 14:29:45 -415.860782 0.000075 FIRE: 17 14:29:45 -415.860782 0.000166 FIRE: 18 14:29:45 -415.860782 0.000166 FIRE: 19 14:29:45 -415.860782 0.000164 FIRE: 20 14:29:45 -415.860782 0.000160 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 FIRE: 0 14:30:56 -720.626293 0.184838 FIRE: 1 14:30:56 -720.630071 0.182177 FIRE: 2 14:30:56 -720.637413 0.176961 FIRE: 3 14:30:56 -720.647917 0.169397 FIRE: 4 14:30:56 -720.661038 0.159787 FIRE: 5 14:30:56 -720.676150 0.148512 FIRE: 6 14:30:56 -720.692614 0.136006 FIRE: 7 14:30:56 -720.709832 0.122738 FIRE: 8 14:30:57 -720.729131 0.107724 FIRE: 9 14:30:57 -720.750106 0.091306 FIRE: 10 14:30:57 -720.772152 0.073989 FIRE: 11 14:30:57 -720.794394 0.056361 FIRE: 12 14:30:57 -720.815567 0.047826 FIRE: 13 14:30:57 -720.833917 0.037283 FIRE: 14 14:30:57 -720.847344 0.028629 FIRE: 15 14:30:57 -720.854050 0.028225 FIRE: 16 14:30:57 -720.853475 0.032114 FIRE: 17 14:30:57 -720.854001 0.031622 FIRE: 18 14:30:57 -720.855009 0.030636 FIRE: 19 14:30:57 -720.856415 0.029154 FIRE: 20 14:30:57 -720.858106 0.027168 FIRE: 21 14:30:57 -720.859950 0.024675 FIRE: 22 14:30:57 -720.861817 0.021674 FIRE: 23 14:30:58 -720.863588 0.018183 FIRE: 24 14:30:58 -720.865316 0.014144 FIRE: 25 14:30:58 -720.866840 0.009982 FIRE: 26 14:30:58 -720.867982 0.005979 FIRE: 27 14:30:58 -720.868597 0.004751 FIRE: 28 14:30:58 -720.868632 0.008892 FIRE: 29 14:30:58 -720.868657 0.008723 FIRE: 30 14:30:58 -720.868705 0.008389 FIRE: 31 14:30:58 -720.868775 0.007900 FIRE: 32 14:30:58 -720.868861 0.007268 FIRE: 33 14:30:58 -720.868959 0.006687 FIRE: 34 14:30:58 -720.869065 0.006323 FIRE: 35 14:30:59 -720.869173 0.005896 FIRE: 36 14:30:59 -720.869287 0.005350 FIRE: 37 14:30:59 -720.869402 0.004657 FIRE: 38 14:30:59 -720.869507 0.003792 FIRE: 39 14:30:59 -720.869590 0.002734 FIRE: 40 14:30:59 -720.869641 0.001757 FIRE: 41 14:30:59 -720.869661 0.002137 FIRE: 42 14:30:59 -720.869663 0.002107 FIRE: 43 14:30:59 -720.869667 0.002048 FIRE: 44 14:30:59 -720.869672 0.001959 FIRE: 45 14:30:59 -720.869679 0.001843 FIRE: 46 14:30:59 -720.869687 0.001703 FIRE: 47 14:30:59 -720.869696 0.001628 FIRE: 48 14:31:00 -720.869706 0.001544 FIRE: 49 14:31:00 -720.869717 0.001440 FIRE: 50 14:31:00 -720.869730 0.001315 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 FIRE: 0 14:32:06 -720.870945 0.001723 FIRE: 1 14:32:06 -720.870946 0.001710 FIRE: 2 14:32:06 -720.870949 0.001683 FIRE: 3 14:32:06 -720.870953 0.001644 FIRE: 4 14:32:06 -720.870958 0.001594 FIRE: 5 14:32:06 -720.870964 0.001535 FIRE: 6 14:32:06 -720.870971 0.001474 FIRE: 7 14:32:06 -720.870978 0.001442 FIRE: 8 14:32:06 -720.870987 0.001396 FIRE: 9 14:32:06 -720.870998 0.001332 FIRE: 10 14:32:06 -720.871009 0.001244 FIRE: 11 14:32:06 -720.871022 0.001124 FIRE: 12 14:32:06 -720.871036 0.000968 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 FIRE: 0 14:33:00 -720.871036 0.000969 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.431133 Iterations: 161 Function evaluations: 344 Step Time Energy fmax FIRE: 0 14:33:23 -720.871036 0.000969 FIRE: 1 14:33:24 -720.871036 0.000963 FIRE: 2 14:33:24 -720.871037 0.000951 FIRE: 3 14:33:24 -720.871038 0.000935 FIRE: 4 14:33:24 -720.871040 0.000929 FIRE: 5 14:33:24 -720.871042 0.000921 FIRE: 6 14:33:24 -720.871044 0.000910 FIRE: 7 14:33:24 -720.871047 0.000894 FIRE: 8 14:33:24 -720.871050 0.000871 FIRE: 9 14:33:24 -720.871054 0.000837 FIRE: 10 14:33:24 -720.871058 0.000790 FIRE: 11 14:33:24 -720.871063 0.000723 FIRE: 12 14:33:24 -720.871068 0.000635 FIRE: 13 14:33:24 -720.871074 0.000522 FIRE: 14 14:33:25 -720.871079 0.000386 FIRE: 15 14:33:25 -720.871084 0.000289 FIRE: 16 14:33:25 -720.871088 0.000167 FIRE: 17 14:33:25 -720.871089 0.000064 FIRE: 18 14:33:25 -720.871088 0.000197 FIRE: 19 14:33:25 -720.871088 0.000193 FIRE: 20 14:33:25 -720.871088 0.000186 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 FIRE: 0 14:34:27 -1146.298569 0.184838 FIRE: 1 14:34:27 -1146.302347 0.182177 FIRE: 2 14:34:27 -1146.309689 0.176961 FIRE: 3 14:34:27 -1146.320192 0.169397 FIRE: 4 14:34:27 -1146.333313 0.159787 FIRE: 5 14:34:27 -1146.348426 0.148512 FIRE: 6 14:34:27 -1146.364890 0.136006 FIRE: 7 14:34:27 -1146.382107 0.122738 FIRE: 8 14:34:27 -1146.401406 0.107724 FIRE: 9 14:34:27 -1146.422382 0.091306 FIRE: 10 14:34:27 -1146.444428 0.073989 FIRE: 11 14:34:27 -1146.466670 0.056361 FIRE: 12 14:34:27 -1146.487844 0.047826 FIRE: 13 14:34:27 -1146.506194 0.037283 FIRE: 14 14:34:27 -1146.519621 0.028637 FIRE: 15 14:34:27 -1146.526324 0.028214 FIRE: 16 14:34:28 -1146.525740 0.032097 FIRE: 17 14:34:28 -1146.526266 0.031606 FIRE: 18 14:34:28 -1146.527274 0.030622 FIRE: 19 14:34:28 -1146.528681 0.029141 FIRE: 20 14:34:28 -1146.530371 0.027158 FIRE: 21 14:34:28 -1146.532217 0.024669 FIRE: 22 14:34:28 -1146.534086 0.021674 FIRE: 23 14:34:28 -1146.535860 0.018189 FIRE: 24 14:34:28 -1146.537594 0.014149 FIRE: 25 14:34:28 -1146.539128 0.009992 FIRE: 26 14:34:28 -1146.540292 0.006021 FIRE: 27 14:34:28 -1146.540953 0.004835 FIRE: 28 14:34:28 -1146.541083 0.008857 FIRE: 29 14:34:28 -1146.541112 0.008688 FIRE: 30 14:34:28 -1146.541168 0.008356 FIRE: 31 14:34:29 -1146.541247 0.007869 FIRE: 32 14:34:29 -1146.541347 0.007240 FIRE: 33 14:34:29 -1146.541461 0.006643 FIRE: 34 14:34:29 -1146.541584 0.006293 FIRE: 35 14:34:29 -1146.541711 0.005881 FIRE: 36 14:34:29 -1146.541848 0.005352 FIRE: 37 14:34:29 -1146.541989 0.004681 FIRE: 38 14:34:29 -1146.542122 0.003842 FIRE: 39 14:34:29 -1146.542238 0.002818 FIRE: 40 14:34:29 -1146.542329 0.002096 FIRE: 41 14:34:29 -1146.542396 0.002276 FIRE: 42 14:34:29 -1146.542448 0.002655 FIRE: 43 14:34:29 -1146.542500 0.002828 FIRE: 44 14:34:29 -1146.542564 0.002648 FIRE: 45 14:34:29 -1146.542637 0.002600 FIRE: 46 14:34:29 -1146.542700 0.002035 FIRE: 47 14:34:30 -1146.542726 0.002218 FIRE: 48 14:34:30 -1146.542729 0.002134 FIRE: 49 14:34:30 -1146.542736 0.001971 FIRE: 50 14:34:30 -1146.542745 0.001735 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 FIRE: 0 14:35:16 -1146.543544 0.001740 FIRE: 1 14:35:16 -1146.543545 0.001712 FIRE: 2 14:35:16 -1146.543547 0.001655 FIRE: 3 14:35:16 -1146.543550 0.001572 FIRE: 4 14:35:16 -1146.543553 0.001464 FIRE: 5 14:35:16 -1146.543558 0.001332 FIRE: 6 14:35:16 -1146.543562 0.001180 FIRE: 7 14:35:16 -1146.543566 0.001011 FIRE: 8 14:35:17 -1146.543571 0.000809 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 FIRE: 0 14:35:54 -1146.543571 0.000809 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.430873 Iterations: 107 Function evaluations: 275 Step Time Energy fmax FIRE: 0 14:36:28 -1146.543571 0.000809 FIRE: 1 14:36:28 -1146.543571 0.000798 FIRE: 2 14:36:28 -1146.543572 0.000774 FIRE: 3 14:36:28 -1146.543573 0.000740 FIRE: 4 14:36:29 -1146.543574 0.000695 FIRE: 5 14:36:29 -1146.543575 0.000640 FIRE: 6 14:36:29 -1146.543577 0.000577 FIRE: 7 14:36:29 -1146.543578 0.000506 FIRE: 8 14:36:29 -1146.543580 0.000420 FIRE: 9 14:36:29 -1146.543582 0.000320 FIRE: 10 14:36:29 -1146.543584 0.000206 FIRE: 11 14:36:29 -1146.543585 0.000173 FIRE: 12 14:36:29 -1146.543587 0.000133 FIRE: 13 14:36:30 -1146.543588 0.000159 FIRE: 14 14:36:30 -1146.543588 0.000243 FIRE: 15 14:36:30 -1146.543588 0.000281 FIRE: 16 14:36:30 -1146.543589 0.000276 FIRE: 17 14:36:30 -1146.543589 0.000267 FIRE: 18 14:36:30 -1146.543589 0.000253 FIRE: 19 14:36:30 -1146.543589 0.000235 FIRE: 20 14:36:30 -1146.543589 0.000213 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" ] } } ]