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: Nb bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.61025424302] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[18.05127122 0. 0. ] [ 0. 18.05127122 0. ] [ 0. 0. 18.05127122]] Unrelaxed Cell Vector: [18.0512712151, 0.0, 18.0512712151, 0.0, 0.0, 18.0512712151] Unrelaxed Cell Energy: -10503.5336809 Energy of Unrelaxed Cell With Vacancy: -10503.5336809 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:21:01 -10419.505411 8.9928 FIRE: 1 21:21:01 -10423.047846 4.9137 FIRE: 2 21:21:01 -10425.815811 2.8410 FIRE: 3 21:21:01 -10428.018421 2.3529 FIRE: 4 21:21:01 -10429.877989 1.5599 FIRE: 5 21:21:01 -10431.412095 1.5455 FIRE: 6 21:21:01 -10432.416121 1.3647 FIRE: 7 21:21:01 -10432.797152 1.1387 FIRE: 8 21:21:01 -10432.969024 0.8021 FIRE: 9 21:21:01 -10433.098762 0.6009 FIRE: 10 21:21:01 -10433.158588 1.0288 FIRE: 11 21:21:01 -10433.176332 0.9175 FIRE: 12 21:21:01 -10433.202316 0.7104 FIRE: 13 21:21:01 -10433.223686 0.4367 FIRE: 14 21:21:01 -10433.233039 0.2914 FIRE: 15 21:21:01 -10433.234087 0.4011 FIRE: 16 21:21:01 -10433.235320 0.3891 FIRE: 17 21:21:01 -10433.237611 0.3655 FIRE: 18 21:21:01 -10433.240641 0.3314 FIRE: 19 21:21:01 -10433.244008 0.2884 FIRE: 20 21:21:01 -10433.247302 0.2386 FIRE: 21 21:21:01 -10433.250191 0.1846 FIRE: 22 21:21:01 -10433.252500 0.1598 FIRE: 23 21:21:01 -10433.254421 0.1971 FIRE: 24 21:21:01 -10433.256087 0.2232 FIRE: 25 21:21:01 -10433.257872 0.2312 FIRE: 26 21:21:01 -10433.260197 0.2293 FIRE: 27 21:21:01 -10433.263240 0.2094 FIRE: 28 21:21:01 -10433.266660 0.1608 FIRE: 29 21:21:01 -10433.269583 0.0961 FIRE: 30 21:21:01 -10433.271131 0.0724 FIRE: 31 21:21:01 -10433.271331 0.0948 FIRE: 32 21:21:01 -10433.271468 0.0902 FIRE: 33 21:21:01 -10433.271712 0.0812 FIRE: 34 21:21:01 -10433.272011 0.0684 FIRE: 35 21:21:01 -10433.272304 0.0523 FIRE: 36 21:21:01 -10433.272536 0.0340 FIRE: 37 21:21:01 -10433.272676 0.0323 FIRE: 38 21:21:01 -10433.272731 0.0347 FIRE: 39 21:21:01 -10433.272745 0.0477 FIRE: 40 21:21:01 -10433.272753 0.0470 FIRE: 41 21:21:01 -10433.272768 0.0456 FIRE: 42 21:21:01 -10433.272791 0.0436 FIRE: 43 21:21:01 -10433.272819 0.0409 FIRE: 44 21:21:01 -10433.272851 0.0376 FIRE: 45 21:21:01 -10433.272885 0.0339 FIRE: 46 21:21:01 -10433.272921 0.0297 FIRE: 47 21:21:01 -10433.272959 0.0259 FIRE: 48 21:21:01 -10433.272998 0.0243 FIRE: 49 21:21:01 -10433.273037 0.0224 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -349.845785 Iterations: 683 Function evaluations: 1159 Current VFE: -349.845785363 Energy of Supercell: -10503.5336809 Unrelaxed Cell Volume: 5881.97770768 Current Relaxed Cell Volume: 5760.15453684 Current Relaxation Volume: 121.823170837 Current Cell: [[2.23283398e+01 0.00000000e+00 0.00000000e+00] [5.10846043e-05 1.60616020e+01 0.00000000e+00] [1.52974482e-05 2.22283869e-04 1.60616014e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:21:33 -10811.365332 56.6812 FIRE: 1 21:21:33 -10841.235005 29.3535 FIRE: 2 21:21:33 -10859.966261 18.2500 FIRE: 3 21:21:33 -10872.009288 14.5159 FIRE: 4 21:21:33 -10879.668247 9.9471 FIRE: 5 21:21:33 -10884.049139 8.8637 FIRE: 6 21:21:33 -10885.681175 8.2346 FIRE: 7 21:21:33 -10889.331825 4.5524 FIRE: 8 21:21:33 -10890.478519 4.1617 FIRE: 9 21:21:33 -10890.758313 3.6422 FIRE: 10 21:21:33 -10891.148303 2.7003 FIRE: 11 21:21:33 -10891.441463 1.8809 FIRE: 12 21:21:33 -10891.563321 2.3634 FIRE: 13 21:21:33 -10891.616115 2.8920 FIRE: 14 21:21:33 -10891.640974 2.7965 FIRE: 15 21:21:33 -10891.686499 2.6104 FIRE: 16 21:21:33 -10891.745196 2.3428 FIRE: 17 21:21:33 -10891.807885 2.0075 FIRE: 18 21:21:33 -10891.865735 1.6225 FIRE: 19 21:21:33 -10891.912415 1.2110 FIRE: 20 21:21:33 -10891.945960 0.9708 FIRE: 21 21:21:33 -10891.971374 1.1040 FIRE: 22 21:21:33 -10891.993841 1.2094 FIRE: 23 21:21:34 -10892.021416 1.2472 FIRE: 24 21:21:34 -10892.060119 1.1825 FIRE: 25 21:21:34 -10892.108648 0.9869 FIRE: 26 21:21:34 -10892.155493 0.7304 FIRE: 27 21:21:34 -10892.182995 0.4083 FIRE: 28 21:21:34 -10892.182497 0.4478 FIRE: 29 21:21:34 -10892.184326 0.4169 FIRE: 30 21:21:34 -10892.187586 0.3573 FIRE: 31 21:21:34 -10892.191575 0.2732 FIRE: 32 21:21:34 -10892.195459 0.1968 FIRE: 33 21:21:34 -10892.198485 0.1391 FIRE: 34 21:21:34 -10892.200199 0.1591 FIRE: 35 21:21:34 -10892.200678 0.1877 FIRE: 36 21:21:34 -10892.200724 0.1864 FIRE: 37 21:21:34 -10892.200814 0.1840 FIRE: 38 21:21:34 -10892.200945 0.1803 FIRE: 39 21:21:34 -10892.201112 0.1754 FIRE: 40 21:21:34 -10892.201310 0.1695 FIRE: 41 21:21:34 -10892.201531 0.1627 FIRE: 42 21:21:34 -10892.201770 0.1549 FIRE: 43 21:21:34 -10892.202048 0.1456 FIRE: 44 21:21:34 -10892.202361 0.1344 FIRE: 45 21:21:34 -10892.202707 0.1215 FIRE: 46 21:21:34 -10892.203083 0.1070 FIRE: 47 21:21:34 -10892.203489 0.0915 FIRE: 48 21:21:34 -10892.203932 0.0789 FIRE: 49 21:21:34 -10892.204426 0.0715 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.255409 Iterations: 194 Function evaluations: 415 Current VFE: -436.255408956 Energy of Supercell: -10503.5336809 Unrelaxed Cell Volume: 5881.97770768 Current Relaxed Cell Volume: 5735.81983245 Current Relaxation Volume: 146.157875231 Current Cell: [[2.25502977e+01 0.00000000e+00 0.00000000e+00] [5.07743533e-05 1.59485650e+01 0.00000000e+00] [1.56496758e-05 2.19993947e-04 1.59485649e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:21:44 -10897.774955 1.3621 FIRE: 1 21:21:44 -10897.793836 1.0710 FIRE: 2 21:21:44 -10897.820396 0.3427 FIRE: 3 21:21:44 -10897.809244 0.7653 FIRE: 4 21:21:44 -10897.816833 0.5891 FIRE: 5 21:21:44 -10897.825009 0.3281 FIRE: 6 21:21:44 -10897.826657 0.1999 FIRE: 7 21:21:44 -10897.826821 0.1893 FIRE: 8 21:21:44 -10897.827117 0.1714 FIRE: 9 21:21:44 -10897.827493 0.1507 FIRE: 10 21:21:44 -10897.827885 0.1263 FIRE: 11 21:21:44 -10897.828243 0.1010 FIRE: 12 21:21:44 -10897.828545 0.1086 FIRE: 13 21:21:44 -10897.828803 0.1301 FIRE: 14 21:21:44 -10897.829084 0.1521 FIRE: 15 21:21:44 -10897.829442 0.1616 FIRE: 16 21:21:44 -10897.829919 0.1538 FIRE: 17 21:21:44 -10897.830497 0.1257 FIRE: 18 21:21:44 -10897.831072 0.0773 FIRE: 19 21:21:44 -10897.831510 0.0514 FIRE: 20 21:21:44 -10897.831807 0.0643 FIRE: 21 21:21:44 -10897.832068 0.0599 FIRE: 22 21:21:44 -10897.832219 0.0249 FIRE: 23 21:21:44 -10897.832223 0.0234 FIRE: 24 21:21:44 -10897.832229 0.0204 FIRE: 25 21:21:44 -10897.832237 0.0163 FIRE: 26 21:21:44 -10897.832245 0.0127 FIRE: 27 21:21:44 -10897.832251 0.0099 FIRE: 28 21:21:44 -10897.832256 0.0106 FIRE: 29 21:21:44 -10897.832260 0.0119 FIRE: 30 21:21:44 -10897.832265 0.0136 FIRE: 31 21:21:44 -10897.832270 0.0130 FIRE: 32 21:21:44 -10897.832277 0.0098 FIRE: 33 21:21:44 -10897.832283 0.0041 FIRE: 34 21:21:44 -10897.832284 0.0047 FIRE: 35 21:21:44 -10897.832285 0.0045 FIRE: 36 21:21:44 -10897.832285 0.0041 FIRE: 37 21:21:44 -10897.832285 0.0036 FIRE: 38 21:21:44 -10897.832285 0.0030 FIRE: 39 21:21:44 -10897.832285 0.0022 FIRE: 40 21:21:44 -10897.832285 0.0014 FIRE: 41 21:21:44 -10897.832285 0.0012 FIRE: 42 21:21:44 -10897.832286 0.0012 FIRE: 43 21:21:44 -10897.832286 0.0012 FIRE: 44 21:21:44 -10897.832286 0.0011 FIRE: 45 21:21:44 -10897.832286 0.0011 FIRE: 46 21:21:44 -10897.832286 0.0011 FIRE: 47 21:21:44 -10897.832286 0.0010 FIRE: 48 21:21:44 -10897.832286 0.0010 FIRE: 49 21:21:44 -10897.832286 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.313323 Iterations: 268 Function evaluations: 524 Current VFE: -436.31332336 Energy of Supercell: -10503.5336809 Unrelaxed Cell Volume: 5881.97770768 Current Relaxed Cell Volume: 5735.79108469 Current Relaxation Volume: 146.186622989 Current Cell: [[2.25529753e+01 0.00000000e+00 0.00000000e+00] [5.22057491e-05 1.59475779e+01 0.00000000e+00] [2.14972092e-05 4.74423340e-06 1.59475785e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 21:21:57 -10897.832870 0.0131 FIRE: 1 21:21:57 -10897.832872 0.0115 FIRE: 2 21:21:57 -10897.832874 0.0028 FIRE: 3 21:21:57 -10897.832873 0.0080 FIRE: 4 21:21:57 -10897.832874 0.0062 FIRE: 5 21:21:57 -10897.832875 0.0030 FIRE: 6 21:21:57 -10897.832875 0.0020 FIRE: 7 21:21:57 -10897.832875 0.0019 FIRE: 8 21:21:57 -10897.832875 0.0017 FIRE: 9 21:21:57 -10897.832875 0.0014 FIRE: 10 21:21:57 -10897.832875 0.0012 FIRE: 11 21:21:57 -10897.832875 0.0010 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.313329 Iterations: 243 Function evaluations: 473 Current VFE: -436.313329281 Energy of Supercell: -10503.5336809 Unrelaxed Cell Volume: 5881.97770768 Current Relaxed Cell Volume: 5735.79125084 Current Relaxation Volume: 146.186456842 Current Cell: [[ 2.25529971e+01 0.00000000e+00 0.00000000e+00] [-1.18151358e-08 1.59475705e+01 0.00000000e+00] [ 3.40842730e-07 6.02240965e-06 1.59475709e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 21:22:08 -10897.832875 0.0011 FIRE: 1 21:22:08 -10897.832876 0.0014 FIRE: 2 21:22:08 -10897.832876 0.0019 FIRE: 3 21:22:08 -10897.832876 0.0002 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.313330 Iterations: 145 Function evaluations: 327 Current VFE: -436.313329593 Energy of Supercell: -10503.5336809 Unrelaxed Cell Volume: 5881.97770768 Current Relaxed Cell Volume: 5735.79145157 Current Relaxation Volume: 146.186256115 Current Cell: [[ 2.25530035e+01 0.00000000e+00 0.00000000e+00] [-1.17529086e-08 1.59475688e+01 0.00000000e+00] [ 3.38410713e-07 6.21764106e-06 1.59475687e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 21:22:20 -10897.832876 0.0002 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.313330 Iterations: 140 Function evaluations: 316 Step Time Energy fmax FIRE: 0 21:22:27 -10897.832876 0.0002 FIRE: 1 21:22:27 -10897.832876 0.0003 FIRE: 2 21:22:27 -10897.832876 0.0001 FIRE: 3 21:22:27 -10897.832876 0.0001 FIRE: 4 21:22:27 -10897.832876 0.0001 FIRE: 5 21:22:27 -10897.832876 0.0001 FIRE: 6 21:22:27 -10897.832876 0.0001 FIRE: 7 21:22:27 -10897.832876 0.0001 FIRE: 8 21:22:27 -10897.832876 0.0001 FIRE: 9 21:22:27 -10897.832876 0.0000 FIRE: 10 21:22:27 -10897.832876 0.0000 FIRE: 11 21:22:27 -10897.832876 0.0000 FIRE: 12 21:22:27 -10897.832876 0.0000 FIRE: 13 21:22:27 -10897.832876 0.0000 FIRE: 14 21:22:27 -10897.832876 0.0000 FIRE: 15 21:22:27 -10897.832876 0.0000 FIRE: 16 21:22:28 -10897.832876 0.0000 FIRE: 17 21:22:28 -10897.832876 0.0000 FIRE: 18 21:22:28 -10897.832876 0.0000 FIRE: 19 21:22:28 -10897.832876 0.0000 Optimization terminated successfully. Current function value: -436.313330 Iterations: 188 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -436.313329605 Vacancy Formation Energy (unrelaxed): 42.0141347235 Unrelaxed Cell Volume: 5881.97770768 Relaxed Cell Volume: 5735.79145157 Relaxation Volume: 146.186256115 Relaxed Cell Vector: [22.553002336489193, -1.2244566793075478e-08, 15.947569037922737, 3.5454303674741727e-07, 5.913010680668866e-06, 15.94756861344538] Unrelaxed Cell Vector: [18.0512712151, 0.0, 18.0512712151, 0.0, 0.0, 18.0512712151] Relaxed Cell: [[ 2.25530023e+01 0.00000000e+00 0.00000000e+00] [-1.22445668e-08 1.59475690e+01 0.00000000e+00] [ 3.54543037e-07 5.91301068e-06 1.59475686e+01]] Unrelaxed Cell: [[18.05127122 0. 0. ] [ 0. 18.05127122 0. ] [ 0. 0. 18.05127122]] Supercell Size: 6 Unrelaxed Cell: [[21.66152546 0. 0. ] [ 0. 21.66152546 0. ] [ 0. 0. 21.66152546]] Unrelaxed Cell Vector: [21.66152545812, 0.0, 21.66152545812, 0.0, 0.0, 21.66152545812] Unrelaxed Cell Energy: -18150.1062006 Energy of Unrelaxed Cell With Vacancy: -18150.1062006 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:22:38 -18066.077931 8.9928 FIRE: 1 21:22:38 -18069.620421 4.9138 FIRE: 2 21:22:38 -18072.387943 2.8417 FIRE: 3 21:22:38 -18074.589597 2.3602 FIRE: 4 21:22:38 -18076.447334 1.5034 FIRE: 5 21:22:38 -18078.031512 1.5559 FIRE: 6 21:22:38 -18079.509774 1.3765 FIRE: 7 21:22:38 -18080.895414 1.3671 FIRE: 8 21:22:38 -18082.023691 1.4715 FIRE: 9 21:22:38 -18082.790700 1.1215 FIRE: 10 21:22:38 -18083.133147 1.4507 FIRE: 11 21:22:38 -18083.339551 0.5632 FIRE: 12 21:22:38 -18083.514407 0.7211 FIRE: 13 21:22:38 -18083.643039 0.5889 FIRE: 14 21:22:38 -18083.701326 0.4484 FIRE: 15 21:22:38 -18083.721337 0.3317 FIRE: 16 21:22:38 -18083.749332 0.2823 FIRE: 17 21:22:38 -18083.772551 0.2034 FIRE: 18 21:22:38 -18083.787323 0.2455 FIRE: 19 21:22:38 -18083.795715 0.2157 FIRE: 20 21:22:38 -18083.798147 0.2202 FIRE: 21 21:22:38 -18083.798943 0.2147 FIRE: 22 21:22:38 -18083.800431 0.2040 FIRE: 23 21:22:38 -18083.802427 0.1885 FIRE: 24 21:22:38 -18083.804713 0.1789 FIRE: 25 21:22:38 -18083.807087 0.1649 FIRE: 26 21:22:39 -18083.809397 0.1429 FIRE: 27 21:22:39 -18083.811563 0.1249 FIRE: 28 21:22:39 -18083.813754 0.1161 FIRE: 29 21:22:39 -18083.815918 0.0879 FIRE: 30 21:22:39 -18083.818012 0.0703 FIRE: 31 21:22:39 -18083.820034 0.0696 FIRE: 32 21:22:39 -18083.822062 0.0706 FIRE: 33 21:22:39 -18083.824298 0.0717 FIRE: 34 21:22:39 -18083.826948 0.0732 FIRE: 35 21:22:39 -18083.830027 0.0872 FIRE: 36 21:22:39 -18083.832925 0.0569 FIRE: 37 21:22:39 -18083.834533 0.0392 FIRE: 38 21:22:39 -18083.834628 0.0852 FIRE: 39 21:22:39 -18083.834728 0.0779 FIRE: 40 21:22:39 -18083.834901 0.0642 FIRE: 41 21:22:39 -18083.835101 0.0459 FIRE: 42 21:22:39 -18083.835285 0.0285 FIRE: 43 21:22:39 -18083.835425 0.0345 FIRE: 44 21:22:39 -18083.835515 0.0350 FIRE: 45 21:22:39 -18083.835566 0.0293 FIRE: 46 21:22:39 -18083.835590 0.0173 FIRE: 47 21:22:39 -18083.835594 0.0168 FIRE: 48 21:22:39 -18083.835602 0.0160 FIRE: 49 21:22:39 -18083.835614 0.0147 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -612.558299 Iterations: 515 Function evaluations: 897 Current VFE: -612.558298558 Energy of Supercell: -18150.1062006 Unrelaxed Cell Volume: 10164.0574789 Current Relaxed Cell Volume: 9964.4540555 Current Relaxation Volume: 199.603423377 Current Cell: [[ 1.92926269e+01 0.00000000e+00 0.00000000e+00] [ 8.04003219e-04 2.67713782e+01 0.00000000e+00] [-5.96717860e-03 2.62831756e-03 1.92926290e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:23:14 -18720.650364 72.7142 FIRE: 1 21:23:14 -18764.330615 40.3611 FIRE: 2 21:23:14 -18795.411733 21.8875 FIRE: 3 21:23:14 -18818.773507 19.5842 FIRE: 4 21:23:14 -18836.907501 17.5641 FIRE: 5 21:23:15 -18850.967247 14.7025 FIRE: 6 21:23:15 -18861.441412 11.0027 FIRE: 7 21:23:15 -18868.568743 8.0899 FIRE: 8 21:23:15 -18872.603493 9.2029 FIRE: 9 21:23:15 -18873.862057 11.6388 FIRE: 10 21:23:15 -18879.514201 4.2674 FIRE: 11 21:23:15 -18880.424227 4.6923 FIRE: 12 21:23:15 -18880.885566 3.1741 FIRE: 13 21:23:15 -18881.459285 1.8771 FIRE: 14 21:23:15 -18881.798307 2.2658 FIRE: 15 21:23:15 -18881.895741 3.5736 FIRE: 16 21:23:15 -18881.930895 3.3353 FIRE: 17 21:23:15 -18881.993096 2.8784 FIRE: 18 21:23:15 -18882.068714 2.2423 FIRE: 19 21:23:15 -18882.143031 1.4852 FIRE: 20 21:23:15 -18882.205349 1.0261 FIRE: 21 21:23:15 -18882.253108 1.2525 FIRE: 22 21:23:15 -18882.292122 1.4798 FIRE: 23 21:23:15 -18882.335657 1.5486 FIRE: 24 21:23:15 -18882.391852 1.4114 FIRE: 25 21:23:15 -18882.461909 1.0649 FIRE: 26 21:23:15 -18882.535472 0.8989 FIRE: 27 21:23:15 -18882.595573 1.1499 FIRE: 28 21:23:15 -18882.634719 0.9747 FIRE: 29 21:23:15 -18882.656865 0.8579 FIRE: 30 21:23:15 -18882.657454 0.6446 FIRE: 31 21:23:15 -18882.659846 0.5975 FIRE: 32 21:23:15 -18882.664038 0.5072 FIRE: 33 21:23:15 -18882.669023 0.3820 FIRE: 34 21:23:15 -18882.673685 0.2337 FIRE: 35 21:23:15 -18882.677150 0.1461 FIRE: 36 21:23:15 -18882.679124 0.1720 FIRE: 37 21:23:15 -18882.680030 0.1895 FIRE: 38 21:23:15 -18882.680707 0.2465 FIRE: 39 21:23:15 -18882.681894 0.2893 FIRE: 40 21:23:15 -18882.684037 0.2839 FIRE: 41 21:23:15 -18882.686903 0.2192 FIRE: 42 21:23:15 -18882.689468 0.0926 FIRE: 43 21:23:15 -18882.690436 0.0857 FIRE: 44 21:23:15 -18882.690525 0.0798 FIRE: 45 21:23:15 -18882.690682 0.0684 FIRE: 46 21:23:15 -18882.690870 0.0548 FIRE: 47 21:23:15 -18882.691047 0.0428 FIRE: 48 21:23:15 -18882.691178 0.0288 FIRE: 49 21:23:15 -18882.691247 0.0267 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.847545 Iterations: 550 Function evaluations: 958 Current VFE: -786.847545175 Energy of Supercell: -18150.1062006 Unrelaxed Cell Volume: 10164.0574789 Current Relaxed Cell Volume: 9912.10902447 Current Relaxation Volume: 251.948454401 Current Cell: [[ 1.91382408e+01 0.00000000e+00 0.00000000e+00] [ 2.16587152e-03 2.70621340e+01 0.00000000e+00] [-3.87681116e-04 3.28226639e-04 1.91382408e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:23:47 -18894.939611 1.5299 FIRE: 1 21:23:47 -18894.966425 1.1462 FIRE: 2 21:23:47 -18894.997846 0.3434 FIRE: 3 21:23:47 -18894.985306 0.8299 FIRE: 4 21:23:47 -18894.993645 0.6423 FIRE: 5 21:23:47 -18895.002919 0.3899 FIRE: 6 21:23:47 -18895.005323 0.2048 FIRE: 7 21:23:47 -18895.005471 0.1970 FIRE: 8 21:23:47 -18895.005744 0.1822 FIRE: 9 21:23:47 -18895.006098 0.1615 FIRE: 10 21:23:47 -18895.006486 0.1370 FIRE: 11 21:23:47 -18895.006864 0.1166 FIRE: 12 21:23:47 -18895.007213 0.1243 FIRE: 13 21:23:47 -18895.007535 0.1314 FIRE: 14 21:23:47 -18895.007893 0.1561 FIRE: 15 21:23:47 -18895.008327 0.1674 FIRE: 16 21:23:47 -18895.008875 0.1601 FIRE: 17 21:23:47 -18895.009529 0.1309 FIRE: 18 21:23:47 -18895.010206 0.0802 FIRE: 19 21:23:47 -18895.010785 0.0549 FIRE: 20 21:23:47 -18895.011238 0.0670 FIRE: 21 21:23:47 -18895.011633 0.0528 FIRE: 22 21:23:47 -18895.011904 0.0194 FIRE: 23 21:23:47 -18895.011864 0.0538 FIRE: 24 21:23:47 -18895.011880 0.0497 FIRE: 25 21:23:47 -18895.011908 0.0420 FIRE: 26 21:23:47 -18895.011939 0.0318 FIRE: 27 21:23:47 -18895.011964 0.0209 FIRE: 28 21:23:47 -18895.011982 0.0243 FIRE: 29 21:23:47 -18895.011994 0.0320 FIRE: 30 21:23:47 -18895.012008 0.0361 FIRE: 31 21:23:47 -18895.012030 0.0341 FIRE: 32 21:23:47 -18895.012059 0.0250 FIRE: 33 21:23:47 -18895.012087 0.0148 FIRE: 34 21:23:47 -18895.012102 0.0099 FIRE: 35 21:23:47 -18895.012104 0.0221 FIRE: 36 21:23:47 -18895.012106 0.0205 FIRE: 37 21:23:47 -18895.012108 0.0175 FIRE: 38 21:23:47 -18895.012111 0.0132 FIRE: 39 21:23:47 -18895.012114 0.0080 FIRE: 40 21:23:47 -18895.012116 0.0023 FIRE: 41 21:23:47 -18895.012116 0.0033 FIRE: 42 21:23:47 -18895.012116 0.0032 FIRE: 43 21:23:47 -18895.012116 0.0031 FIRE: 44 21:23:47 -18895.012116 0.0029 FIRE: 45 21:23:47 -18895.012116 0.0027 FIRE: 46 21:23:47 -18895.012116 0.0024 FIRE: 47 21:23:47 -18895.012116 0.0021 FIRE: 48 21:23:47 -18895.012116 0.0018 FIRE: 49 21:23:47 -18895.012117 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.920938 Iterations: 568 Function evaluations: 979 Current VFE: -786.920937622 Energy of Supercell: -18150.1062006 Unrelaxed Cell Volume: 10164.0574789 Current Relaxed Cell Volume: 9912.07149286 Current Relaxation Volume: 251.985986016 Current Cell: [[ 1.91374337e+01 0.00000000e+00 0.00000000e+00] [ 4.88154406e-06 2.70643143e+01 0.00000000e+00] [-3.26286104e-06 6.53794221e-07 1.91374337e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 21:24:17 -18895.013003 0.0120 FIRE: 1 21:24:17 -18895.013007 0.0113 FIRE: 2 21:24:17 -18895.013009 0.0020 FIRE: 3 21:24:17 -18895.013008 0.0092 FIRE: 4 21:24:18 -18895.013009 0.0070 FIRE: 5 21:24:18 -18895.013009 0.0033 FIRE: 6 21:24:18 -18895.013010 0.0016 FIRE: 7 21:24:18 -18895.013010 0.0016 FIRE: 8 21:24:18 -18895.013010 0.0014 FIRE: 9 21:24:18 -18895.013010 0.0012 FIRE: 10 21:24:18 -18895.013010 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.920944 Iterations: 140 Function evaluations: 312 Current VFE: -786.920943949 Energy of Supercell: -18150.1062006 Unrelaxed Cell Volume: 10164.0574789 Current Relaxed Cell Volume: 9912.07143733 Current Relaxation Volume: 251.986041543 Current Cell: [[ 1.91374299e+01 0.00000000e+00 0.00000000e+00] [ 4.87563260e-06 2.70643254e+01 0.00000000e+00] [-3.32015479e-06 6.58266564e-07 1.91374295e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 21:24:27 -18895.013010 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.920944 Iterations: 122 Function evaluations: 291 Step Time Energy fmax FIRE: 0 21:24:35 -18895.013010 0.0010 FIRE: 1 21:24:35 -18895.013010 0.0018 FIRE: 2 21:24:35 -18895.013010 0.0043 FIRE: 3 21:24:35 -18895.013011 0.0003 FIRE: 4 21:24:35 -18895.013011 0.0003 FIRE: 5 21:24:35 -18895.013011 0.0003 FIRE: 6 21:24:35 -18895.013011 0.0003 FIRE: 7 21:24:35 -18895.013011 0.0003 FIRE: 8 21:24:35 -18895.013011 0.0002 FIRE: 9 21:24:35 -18895.013011 0.0002 FIRE: 10 21:24:35 -18895.013011 0.0001 FIRE: 11 21:24:35 -18895.013011 0.0002 FIRE: 12 21:24:35 -18895.013011 0.0002 FIRE: 13 21:24:35 -18895.013011 0.0001 FIRE: 14 21:24:35 -18895.013011 0.0001 FIRE: 15 21:24:35 -18895.013011 0.0001 FIRE: 16 21:24:35 -18895.013011 0.0001 FIRE: 17 21:24:35 -18895.013011 0.0001 FIRE: 18 21:24:35 -18895.013011 0.0000 FIRE: 19 21:24:35 -18895.013011 0.0000 Optimization terminated successfully. Current function value: -786.920945 Iterations: 178 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -786.920944838 Vacancy Formation Energy (unrelaxed): 42.0141347235 Unrelaxed Cell Volume: 10164.0574789 Relaxed Cell Volume: 9912.07143733 Relaxation Volume: 251.986041543 Relaxed Cell Vector: [19.137428386412765, 4.844493746858669e-06, 27.06432885535802, -3.372376165625223e-06, 6.747130247007227e-07, 19.137428025503617] Unrelaxed Cell Vector: [21.66152545812, 0.0, 21.66152545812, 0.0, 0.0, 21.66152545812] Relaxed Cell: [[ 1.91374284e+01 0.00000000e+00 0.00000000e+00] [ 4.84449375e-06 2.70643289e+01 0.00000000e+00] [-3.37237617e-06 6.74713025e-07 1.91374280e+01]] Unrelaxed Cell: [[21.66152546 0. 0. ] [ 0. 21.66152546 0. ] [ 0. 0. 21.66152546]] Supercell Size: 7 Unrelaxed Cell: [[25.2717797 0. 0. ] [ 0. 25.2717797 0. ] [ 0. 0. 25.2717797]] Unrelaxed Cell Vector: [25.271779701139998, 0.0, 25.271779701139998, 0.0, 0.0, 25.271779701139998] Unrelaxed Cell Energy: -28821.6964203 Energy of Unrelaxed Cell With Vacancy: -28821.6964203 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:24:48 -28737.668151 8.9928 FIRE: 1 21:24:48 -28741.210640 4.9138 FIRE: 2 21:24:48 -28743.978121 2.8417 FIRE: 3 21:24:48 -28746.179495 2.3605 FIRE: 4 21:24:48 -28748.036660 1.5054 FIRE: 5 21:24:48 -28749.620309 1.5586 FIRE: 6 21:24:48 -28751.104946 1.3774 FIRE: 7 21:24:48 -28752.654284 1.3633 FIRE: 8 21:24:48 -28754.372004 1.4801 FIRE: 9 21:24:48 -28756.063319 1.3983 FIRE: 10 21:24:49 -28757.511523 1.4545 FIRE: 11 21:24:49 -28758.742095 1.2047 FIRE: 12 21:24:49 -28759.848926 1.2207 FIRE: 13 21:24:49 -28760.915208 0.9114 FIRE: 14 21:24:49 -28761.923365 0.7116 FIRE: 15 21:24:49 -28762.771826 0.5628 FIRE: 16 21:24:49 -28763.330126 0.3949 FIRE: 17 21:24:49 -28763.581022 0.6750 FIRE: 18 21:24:49 -28763.497381 0.4911 FIRE: 19 21:24:49 -28763.287899 2.0100 FIRE: 20 21:24:49 -28763.289278 3.1628 FIRE: 21 21:24:49 -28763.676115 1.1480 FIRE: 22 21:24:49 -28763.686561 1.5957 FIRE: 23 21:24:49 -28763.711568 1.3523 FIRE: 24 21:24:49 -28763.747722 0.9043 FIRE: 25 21:24:49 -28763.775537 0.3244 FIRE: 26 21:24:49 -28763.782268 0.2768 FIRE: 27 21:24:49 -28763.782814 0.2641 FIRE: 28 21:24:49 -28763.783871 0.2391 FIRE: 29 21:24:49 -28763.785372 0.2030 FIRE: 30 21:24:49 -28763.787234 0.1929 FIRE: 31 21:24:49 -28763.789366 0.1911 FIRE: 32 21:24:49 -28763.791692 0.1892 FIRE: 33 21:24:49 -28763.794163 0.1870 FIRE: 34 21:24:49 -28763.797049 0.1844 FIRE: 35 21:24:49 -28763.800455 0.1856 FIRE: 36 21:24:49 -28763.804571 0.1864 FIRE: 37 21:24:49 -28763.809671 0.2037 FIRE: 38 21:24:49 -28763.816052 0.2048 FIRE: 39 21:24:49 -28763.823922 0.1800 FIRE: 40 21:24:49 -28763.833295 0.1736 FIRE: 41 21:24:49 -28763.844042 0.1653 FIRE: 42 21:24:49 -28763.856205 0.1558 FIRE: 43 21:24:49 -28763.870225 0.1465 FIRE: 44 21:24:49 -28763.886410 0.1381 FIRE: 45 21:24:49 -28763.904175 0.1297 FIRE: 46 21:24:49 -28763.922879 0.1369 FIRE: 47 21:24:49 -28763.942654 0.0960 FIRE: 48 21:24:49 -28763.961962 0.0736 FIRE: 49 21:24:49 -28763.979509 0.0645 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -846.018023 Iterations: 688 Function evaluations: 1158 Current VFE: -846.018023005 Energy of Supercell: -28821.6964203 Unrelaxed Cell Volume: 16140.1468299 Current Relaxed Cell Volume: 15877.0602801 Current Relaxation Volume: 263.086549748 Current Cell: [[ 3.10433533e+01 0.00000000e+00 0.00000000e+00] [-4.94402872e-05 2.26152153e+01 0.00000000e+00] [ 9.69687875e-05 -9.66482221e-04 2.26152159e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:25:45 -29625.700309 88.4062 FIRE: 1 21:25:45 -29693.088903 53.9887 FIRE: 2 21:25:45 -29747.312420 32.7373 FIRE: 3 21:25:45 -29792.652093 27.3130 FIRE: 4 21:25:45 -29831.444972 26.0389 FIRE: 5 21:25:45 -29864.961838 24.3116 FIRE: 6 21:25:45 -29893.893037 22.1151 FIRE: 7 21:25:45 -29918.634945 19.4753 FIRE: 8 21:25:45 -29939.495179 16.4453 FIRE: 9 21:25:45 -29956.717676 13.1049 FIRE: 10 21:25:45 -29970.544440 9.5470 FIRE: 11 21:25:45 -29981.223068 6.5105 FIRE: 12 21:25:45 -29989.017185 8.6479 FIRE: 13 21:25:45 -29994.199756 9.3558 FIRE: 14 21:25:45 -29997.064934 8.6491 FIRE: 15 21:25:45 -29997.931364 7.5982 FIRE: 16 21:25:45 -30004.521198 3.3545 FIRE: 17 21:25:45 -30005.936626 4.1834 FIRE: 18 21:25:45 -30007.034050 1.6514 FIRE: 19 21:25:45 -30007.205292 3.9028 FIRE: 20 21:25:45 -30007.418392 3.0666 FIRE: 21 21:25:45 -30007.673656 1.6538 FIRE: 22 21:25:45 -30007.802555 1.3105 FIRE: 23 21:25:45 -30007.825890 2.0613 FIRE: 24 21:25:45 -30007.847223 1.9672 FIRE: 25 21:25:45 -30007.885615 1.7860 FIRE: 26 21:25:45 -30007.933678 1.5318 FIRE: 27 21:25:45 -30007.982978 1.2281 FIRE: 28 21:25:45 -30008.026574 0.9126 FIRE: 29 21:25:45 -30008.061473 0.8888 FIRE: 30 21:25:45 -30008.089832 1.2171 FIRE: 31 21:25:45 -30008.120253 1.4567 FIRE: 32 21:25:45 -30008.160295 1.5515 FIRE: 33 21:25:45 -30008.215937 1.4543 FIRE: 34 21:25:45 -30008.285946 1.1386 FIRE: 35 21:25:45 -30008.358714 0.6235 FIRE: 36 21:25:45 -30008.418539 0.4662 FIRE: 37 21:25:45 -30008.463962 0.6386 FIRE: 38 21:25:45 -30008.506859 0.6217 FIRE: 39 21:25:45 -30008.543236 0.3117 FIRE: 40 21:25:45 -30008.550884 0.3815 FIRE: 41 21:25:45 -30008.552752 0.3443 FIRE: 42 21:25:45 -30008.555759 0.2909 FIRE: 43 21:25:45 -30008.558796 0.2192 FIRE: 44 21:25:45 -30008.560918 0.1394 FIRE: 45 21:25:45 -30008.561919 0.1608 FIRE: 46 21:25:45 -30008.562443 0.2473 FIRE: 47 21:25:46 -30008.563312 0.2836 FIRE: 48 21:25:46 -30008.565119 0.2646 FIRE: 49 21:25:46 -30008.567756 0.1836 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.054855 Iterations: 203 Function evaluations: 424 Current VFE: -1276.05485482 Energy of Supercell: -28821.6964203 Unrelaxed Cell Volume: 16140.1468299 Current Relaxed Cell Volume: 15740.5777576 Current Relaxation Volume: 399.569072287 Current Cell: [[ 3.15729737e+01 0.00000000e+00 0.00000000e+00] [-5.11798975e-05 2.23281424e+01 0.00000000e+00] [ 9.86963801e-05 -9.34027753e-04 2.23281422e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:26:06 -30055.737140 2.2349 FIRE: 1 21:26:06 -30055.793702 1.7289 FIRE: 2 21:26:06 -30055.867701 0.5304 FIRE: 3 21:26:06 -30055.840670 1.1322 FIRE: 4 21:26:06 -30055.859365 0.9266 FIRE: 5 21:26:06 -30055.880341 0.5633 FIRE: 6 21:26:06 -30055.886295 0.2849 FIRE: 7 21:26:06 -30055.886648 0.2747 FIRE: 8 21:26:06 -30055.887298 0.2551 FIRE: 9 21:26:06 -30055.888150 0.2279 FIRE: 10 21:26:06 -30055.889096 0.1958 FIRE: 11 21:26:06 -30055.890043 0.1778 FIRE: 12 21:26:06 -30055.890946 0.1895 FIRE: 13 21:26:06 -30055.891819 0.1969 FIRE: 14 21:26:06 -30055.892817 0.2245 FIRE: 15 21:26:06 -30055.894045 0.2407 FIRE: 16 21:26:06 -30055.895592 0.2323 FIRE: 17 21:26:06 -30055.897446 0.1943 FIRE: 18 21:26:06 -30055.899436 0.1274 FIRE: 19 21:26:06 -30055.901323 0.0837 FIRE: 20 21:26:06 -30055.903067 0.0988 FIRE: 21 21:26:06 -30055.904802 0.0795 FIRE: 22 21:26:06 -30055.906328 0.0362 FIRE: 23 21:26:06 -30055.907175 0.0624 FIRE: 24 21:26:06 -30055.907528 0.0866 FIRE: 25 21:26:06 -30055.907578 0.0789 FIRE: 26 21:26:06 -30055.907661 0.0646 FIRE: 27 21:26:06 -30055.907748 0.0461 FIRE: 28 21:26:06 -30055.907816 0.0388 FIRE: 29 21:26:07 -30055.907863 0.0476 FIRE: 30 21:26:07 -30055.907904 0.0537 FIRE: 31 21:26:07 -30055.907956 0.0543 FIRE: 32 21:26:07 -30055.908031 0.0450 FIRE: 33 21:26:07 -30055.908117 0.0314 FIRE: 34 21:26:07 -30055.908180 0.0116 FIRE: 35 21:26:07 -30055.908202 0.0282 FIRE: 36 21:26:07 -30055.908205 0.0263 FIRE: 37 21:26:07 -30055.908211 0.0224 FIRE: 38 21:26:07 -30055.908218 0.0171 FIRE: 39 21:26:07 -30055.908224 0.0105 FIRE: 40 21:26:07 -30055.908229 0.0048 FIRE: 41 21:26:07 -30055.908233 0.0044 FIRE: 42 21:26:07 -30055.908234 0.0093 FIRE: 43 21:26:07 -30055.908236 0.0136 FIRE: 44 21:26:07 -30055.908240 0.0157 FIRE: 45 21:26:07 -30055.908245 0.0151 FIRE: 46 21:26:07 -30055.908253 0.0113 FIRE: 47 21:26:07 -30055.908260 0.0045 FIRE: 48 21:26:07 -30055.908265 0.0049 FIRE: 49 21:26:07 -30055.908269 0.0095 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.226739 Iterations: 261 Function evaluations: 512 Current VFE: -1276.22673905 Energy of Supercell: -28821.6964203 Unrelaxed Cell Volume: 16140.1468299 Current Relaxed Cell Volume: 15740.5100564 Current Relaxation Volume: 399.636773462 Current Cell: [[ 3.15754215e+01 0.00000000e+00 0.00000000e+00] [-5.52844716e-05 2.23272286e+01 0.00000000e+00] [ 1.68705114e-04 -4.02964356e-05 2.23272289e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 21:26:34 -30055.909025 0.0134 FIRE: 1 21:26:34 -30055.908996 0.0328 FIRE: 2 21:26:34 -30055.909033 0.0036 FIRE: 3 21:26:34 -30055.909033 0.0032 FIRE: 4 21:26:34 -30055.909033 0.0023 FIRE: 5 21:26:34 -30055.909034 0.0014 FIRE: 6 21:26:34 -30055.909034 0.0015 FIRE: 7 21:26:34 -30055.909035 0.0018 FIRE: 8 21:26:34 -30055.909035 0.0016 FIRE: 9 21:26:34 -30055.909036 0.0015 FIRE: 10 21:26:34 -30055.909036 0.0013 FIRE: 11 21:26:34 -30055.909037 0.0011 FIRE: 12 21:26:34 -30055.909037 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.226758 Iterations: 264 Function evaluations: 506 Current VFE: -1276.22675767 Energy of Supercell: -28821.6964203 Unrelaxed Cell Volume: 16140.1468299 Current Relaxed Cell Volume: 15740.510065 Current Relaxation Volume: 399.636764843 Current Cell: [[ 3.15754327e+01 0.00000000e+00 0.00000000e+00] [ 1.45085658e-06 2.23272259e+01 0.00000000e+00] [ 1.75557640e-06 -5.03416716e-05 2.23272237e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 21:26:53 -30055.909043 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.226758 Iterations: 158 Function evaluations: 365 Step Time Energy fmax FIRE: 0 21:27:06 -30055.909043 0.0008 FIRE: 1 21:27:06 -30055.909044 0.0018 FIRE: 2 21:27:06 -30055.909044 0.0005 FIRE: 3 21:27:06 -30055.909044 0.0014 FIRE: 4 21:27:06 -30055.909044 0.0011 FIRE: 5 21:27:06 -30055.909044 0.0005 FIRE: 6 21:27:06 -30055.909044 0.0005 FIRE: 7 21:27:06 -30055.909044 0.0005 FIRE: 8 21:27:06 -30055.909044 0.0004 FIRE: 9 21:27:06 -30055.909044 0.0004 FIRE: 10 21:27:06 -30055.909044 0.0004 FIRE: 11 21:27:06 -30055.909044 0.0003 FIRE: 12 21:27:06 -30055.909044 0.0003 FIRE: 13 21:27:06 -30055.909044 0.0003 FIRE: 14 21:27:06 -30055.909044 0.0004 FIRE: 15 21:27:06 -30055.909044 0.0004 FIRE: 16 21:27:06 -30055.909044 0.0004 FIRE: 17 21:27:06 -30055.909044 0.0003 FIRE: 18 21:27:06 -30055.909044 0.0002 FIRE: 19 21:27:06 -30055.909044 0.0002 Optimization terminated successfully. Current function value: -1276.226758 Iterations: 222 Function evaluations: 487 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1276.2267585 Vacancy Formation Energy (unrelaxed): 42.0141347234 Unrelaxed Cell Volume: 16140.1468299 Relaxed Cell Volume: 15740.510065 Relaxation Volume: 399.636764843 Relaxed Cell Vector: [31.575434229373503, 2.21825595428566e-06, 22.32722431641448, 2.0086982517579167e-06, 5.956636419038589e-07, 22.32722433160872] Unrelaxed Cell Vector: [25.271779701139998, 0.0, 25.271779701139998, 0.0, 0.0, 25.271779701139998] Relaxed Cell: [[3.15754342e+01 0.00000000e+00 0.00000000e+00] [2.21825595e-06 2.23272243e+01 0.00000000e+00] [2.00869825e-06 5.95663642e-07 2.23272243e+01]] Unrelaxed Cell: [[25.2717797 0. 0. ] [ 0. 25.2717797 0. ] [ 0. 0. 25.2717797]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [42.01413472347667, 42.014134723453026, 42.01413472344939] Formation Energy By Size: [-436.3133296046508, -786.9209448383444, -1276.2267584973742] Relaxation Volume By Size: [146.18625611517473, 251.9860415432995, 399.63676484288044] [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: [42.01413472 42.01413472] Fitting Results: (array([4.20141347e+01, 7.01833402e-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: [-436.3133296 -786.92094484] Fitting Results: (array([ -1268.52481192, 104026.43528912]), 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: [146.18625612 251.98604154] Fitting Results: (array([ 397.31541713, -31391.14512703]), 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: [42.01413472 42.01413472] Fitting Results: (array([4.20141347e+01, 2.12206133e-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: [ -786.92094484 -1276.2267585 ] Fitting Results: (array([ -2108.43192189, 285446.37104229]), 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: [251.98604154 399.63676484] Fitting Results: (array([ 650.75925486, -86135.01407732]), 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: [42.01413472 42.01413472 42.01413472] Fitting Results: (array([4.20141347e+01, 5.59761676e-09]), array([1.99331002e-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: [ -436.3133296 -786.92094484 -1276.2267585 ] Fitting Results: (array([ -1645.05312985, 156686.11018457]), array([27361.93204652]), 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: [146.18625612 251.98604154 399.63676484] Fitting Results: (array([ 510.93367417, -47281.31910087]), array([2491.42442079]), 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: [42.01413472 42.01413472 42.01413472] Fitting Results: (array([ 4.20141347e+01, -2.41397998e-08, 1.26771019e-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: [ -436.3133296 -786.92094484 -1276.2267585 ] Fitting Results: (array([-2.98897970e+03, 1.25845166e+06, -4.69684184e+06]), 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: [146.18625612 251.98604154 399.63676484] Fitting Results: (array([ 9.16466504e+02, -3.79741524e+05, 1.41728247e+06]), 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: [42.01413472 42.01413472 42.01413472] Fitting Results: (array([ 4.20141347e+01, -9.85776215e-09, 2.97183772e-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: [ -436.3133296 -786.92094484 -1276.2267585 ] Fitting Results: (array([-2.74736018e+03, 7.29304916e+05, -1.10106015e+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: [146.18625612 251.98604154 399.63676484] Fitting Results: (array([ 8.43557277e+02, -2.20070317e+05, 3.32247348e+06]), 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: [42.01413472 42.01413472 42.01413472] Fitting Results: (array([ 4.20141347e+01, -5.14396683e-09, 9.63045249e-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: [ -436.3133296 -786.92094484 -1276.2267585 ] Fitting Results: (array([-2.59003004e+03, 5.54659716e+05, -3.56806410e+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: [146.18625612 251.98604154 399.63676484] Fitting Results: (array([ 7.96082556e+02, -1.67370740e+05, 1.07667128e+07]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([42.01413472342054, 42.014134723443206]) list([42.014134723430715]) list([42.014134723466974]) list([42.014134723460444]) list([42.014134723456216])] Formation Energy Fits By Size: [list([-1268.5248119175938, -2108.43192188596]) list([-1645.0531298478193]) list([-2988.9796984656973]) list([-2747.3601789288746]) list([-2590.0300353999296])] Relaxation Volume Fits By Size: [list([397.3154171313829, 650.759254864215]) list([510.9336741728292]) list([916.4665041002479]) list([843.5572769062052]) list([796.082556316526])] [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" 42.014134723443206 "source-unit" "eV" "source-std-uncert-value" 8.238712329120512e-07 } "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" 3.61025424302 "source-unit" "angstrom" } "host-b" { "source-value" 3.61025424302 "source-unit" "angstrom" } "host-c" { "source-value" 3.61025424302 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 42.01413472356166 "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" 3.61025424302 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61025424302 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61025424302 "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" [ "Nb" ] } } { "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" -2108.43192188596 "source-unit" "eV" "source-std-uncert-value" 880.5477765797373 } "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" 3.61025424302 "source-unit" "angstrom" } "host-b" { "source-value" 3.61025424302 "source-unit" "angstrom" } "host-c" { "source-value" 3.61025424302 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 42.01413472356166 "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" 3.61025424302 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61025424302 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61025424302 "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" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 650.759254864215 "source-unit" "angstrom^3" "source-std-uncert-value" 265.70724923604234 } "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" 3.61025424302 "source-unit" "angstrom" } "host-b" { "source-value" 3.61025424302 "source-unit" "angstrom" } "host-c" { "source-value" 3.61025424302 "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" [ "Nb" ] } } ]