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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.610254213213921] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[18.05127107 0. 0. ] [ 0. 18.05127107 0. ] [ 0. 0. 18.05127107]] Unrelaxed Cell Vector: [18.051271066069607, 0.0, 18.051271066069607, 0.0, 0.0, 18.051271066069607] Unrelaxed Cell Energy: -10503.533680889474 Energy of Unrelaxed Cell With Vacancy: -10503.533680889474 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:08 -10419.505411* 8.9928 FIRE: 1 19:09:08 -10423.047847* 4.9137 FIRE: 2 19:09:08 -10425.815813* 2.8410 FIRE: 3 19:09:08 -10428.018423* 2.3529 FIRE: 4 19:09:08 -10429.877991* 1.5599 FIRE: 5 19:09:08 -10431.412098* 1.5455 FIRE: 6 19:09:08 -10432.416124* 1.3647 FIRE: 7 19:09:08 -10432.797155* 1.1387 FIRE: 8 19:09:08 -10432.969027* 0.8021 FIRE: 9 19:09:08 -10433.098766* 0.6009 FIRE: 10 19:09:08 -10433.158591* 1.0288 FIRE: 11 19:09:08 -10433.176336* 0.9175 FIRE: 12 19:09:08 -10433.202319* 0.7104 FIRE: 13 19:09:08 -10433.223689* 0.4367 FIRE: 14 19:09:08 -10433.233042* 0.2914 FIRE: 15 19:09:08 -10433.234090* 0.4011 FIRE: 16 19:09:08 -10433.235323* 0.3891 FIRE: 17 19:09:08 -10433.237614* 0.3655 FIRE: 18 19:09:08 -10433.240644* 0.3314 FIRE: 19 19:09:08 -10433.244011* 0.2884 FIRE: 20 19:09:08 -10433.247305* 0.2386 FIRE: 21 19:09:09 -10433.250194* 0.1846 FIRE: 22 19:09:09 -10433.252503* 0.1598 FIRE: 23 19:09:09 -10433.254424* 0.1971 FIRE: 24 19:09:09 -10433.256090* 0.2232 FIRE: 25 19:09:09 -10433.257875* 0.2312 FIRE: 26 19:09:09 -10433.260201* 0.2293 FIRE: 27 19:09:09 -10433.263243* 0.2094 FIRE: 28 19:09:09 -10433.266663* 0.1608 FIRE: 29 19:09:09 -10433.269586* 0.0961 FIRE: 30 19:09:09 -10433.271134* 0.0724 FIRE: 31 19:09:09 -10433.271334* 0.0948 FIRE: 32 19:09:09 -10433.271471* 0.0902 FIRE: 33 19:09:09 -10433.271715* 0.0812 FIRE: 34 19:09:09 -10433.272014* 0.0684 FIRE: 35 19:09:09 -10433.272307* 0.0523 FIRE: 36 19:09:09 -10433.272539* 0.0340 FIRE: 37 19:09:09 -10433.272679* 0.0323 FIRE: 38 19:09:09 -10433.272734* 0.0347 FIRE: 39 19:09:09 -10433.272748* 0.0477 FIRE: 40 19:09:09 -10433.272756* 0.0470 FIRE: 41 19:09:09 -10433.272772* 0.0456 FIRE: 42 19:09:09 -10433.272794* 0.0436 FIRE: 43 19:09:09 -10433.272822* 0.0409 FIRE: 44 19:09:09 -10433.272854* 0.0376 FIRE: 45 19:09:09 -10433.272889* 0.0339 FIRE: 46 19:09:09 -10433.272924* 0.0297 FIRE: 47 19:09:09 -10433.272962* 0.0259 FIRE: 48 19:09:09 -10433.273001* 0.0243 FIRE: 49 19:09:09 -10433.273040* 0.0224 FIRE: 50 19:09:09 -10433.273077* 0.0199 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -349.844745 Iterations: 706 Function evaluations: 1194 Current VFE: -349.844745485947 Energy of Supercell: -10503.533680889474 Unrelaxed Cell Volume: 5881.977561996702 Current Relaxed Cell Volume: 5760.154302984419 Current Relaxation Volume: 121.82325901228342 Current Cell: [[ 2.23283388e+01 0.00000000e+00 0.00000000e+00] [-1.12094648e-03 1.60616022e+01 0.00000000e+00] [-1.04417456e-03 -3.52231721e-03 1.60616012e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:41 -10811.364292* 56.7004 FIRE: 1 19:09:41 -10841.233965* 29.3714 FIRE: 2 19:09:41 -10859.965224* 18.2499 FIRE: 3 19:09:41 -10872.008251* 14.5159 FIRE: 4 19:09:41 -10879.667205* 9.9471 FIRE: 5 19:09:41 -10884.048090* 8.8637 FIRE: 6 19:09:41 -10885.680118* 8.2462 FIRE: 7 19:09:41 -10889.330771* 4.5553 FIRE: 8 19:09:41 -10890.477466* 4.1655 FIRE: 9 19:09:41 -10890.757260* 3.6453 FIRE: 10 19:09:41 -10891.147251* 2.7023 FIRE: 11 19:09:41 -10891.440410* 1.8809 FIRE: 12 19:09:41 -10891.562268* 2.3634 FIRE: 13 19:09:41 -10891.615062* 2.8920 FIRE: 14 19:09:41 -10891.639920* 2.7965 FIRE: 15 19:09:41 -10891.685446* 2.6104 FIRE: 16 19:09:41 -10891.744143* 2.3428 FIRE: 17 19:09:41 -10891.806832* 2.0075 FIRE: 18 19:09:41 -10891.864682* 1.6225 FIRE: 19 19:09:41 -10891.911362* 1.2110 FIRE: 20 19:09:41 -10891.944907* 0.9711 FIRE: 21 19:09:41 -10891.970321* 1.1048 FIRE: 22 19:09:41 -10891.992788* 1.2105 FIRE: 23 19:09:41 -10892.020363* 1.2484 FIRE: 24 19:09:41 -10892.059066* 1.1837 FIRE: 25 19:09:41 -10892.107595* 0.9878 FIRE: 26 19:09:41 -10892.154440* 0.7304 FIRE: 27 19:09:41 -10892.181942* 0.4083 FIRE: 28 19:09:41 -10892.181444* 0.4480 FIRE: 29 19:09:41 -10892.183274* 0.4171 FIRE: 30 19:09:41 -10892.186534* 0.3574 FIRE: 31 19:09:41 -10892.190523* 0.2733 FIRE: 32 19:09:41 -10892.194407* 0.1969 FIRE: 33 19:09:41 -10892.197433* 0.1392 FIRE: 34 19:09:41 -10892.199147* 0.1591 FIRE: 35 19:09:41 -10892.199626* 0.1877 FIRE: 36 19:09:41 -10892.199672* 0.1864 FIRE: 37 19:09:42 -10892.199762* 0.1840 FIRE: 38 19:09:42 -10892.199893* 0.1803 FIRE: 39 19:09:42 -10892.200060* 0.1754 FIRE: 40 19:09:42 -10892.200257* 0.1695 FIRE: 41 19:09:42 -10892.200479* 0.1627 FIRE: 42 19:09:42 -10892.200718* 0.1549 FIRE: 43 19:09:42 -10892.200995* 0.1456 FIRE: 44 19:09:42 -10892.201309* 0.1344 FIRE: 45 19:09:42 -10892.201655* 0.1215 FIRE: 46 19:09:42 -10892.202031* 0.1070 FIRE: 47 19:09:42 -10892.202436* 0.0915 FIRE: 48 19:09:42 -10892.202879* 0.0790 FIRE: 49 19:09:42 -10892.203374* 0.0716 FIRE: 50 19:09:42 -10892.203934* 0.0634 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.254886 Iterations: 437 Function evaluations: 773 Current VFE: -436.2548858791779 Energy of Supercell: -10503.533680889474 Unrelaxed Cell Volume: 5881.977561996702 Current Relaxed Cell Volume: 5735.820209110506 Current Relaxation Volume: 146.15735288619635 Current Cell: [[ 2.25502985e+01 0.00000000e+00 0.00000000e+00] [-1.28397772e-03 1.59485657e+01 0.00000000e+00] [-1.38764993e-03 -6.59014938e-04 1.59485647e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:02 -10897.774432* 1.3621 FIRE: 1 19:10:02 -10897.793317* 1.0752 FIRE: 2 19:10:02 -10897.819878* 0.3427 FIRE: 3 19:10:02 -10897.808726* 0.7653 FIRE: 4 19:10:02 -10897.816315* 0.5891 FIRE: 5 19:10:02 -10897.824491* 0.3281 FIRE: 6 19:10:02 -10897.826140* 0.1999 FIRE: 7 19:10:02 -10897.826304* 0.1893 FIRE: 8 19:10:02 -10897.826600* 0.1717 FIRE: 9 19:10:02 -10897.826975* 0.1510 FIRE: 10 19:10:02 -10897.827367* 0.1264 FIRE: 11 19:10:02 -10897.827726* 0.1012 FIRE: 12 19:10:02 -10897.828027* 0.1086 FIRE: 13 19:10:02 -10897.828286* 0.1301 FIRE: 14 19:10:02 -10897.828567* 0.1521 FIRE: 15 19:10:02 -10897.828925* 0.1616 FIRE: 16 19:10:02 -10897.829402* 0.1538 FIRE: 17 19:10:02 -10897.829980* 0.1257 FIRE: 18 19:10:02 -10897.830555* 0.0773 FIRE: 19 19:10:02 -10897.830993* 0.0516 FIRE: 20 19:10:02 -10897.831290* 0.0643 FIRE: 21 19:10:02 -10897.831551* 0.0599 FIRE: 22 19:10:02 -10897.831702* 0.0249 FIRE: 23 19:10:02 -10897.831706* 0.0234 FIRE: 24 19:10:02 -10897.831712* 0.0204 FIRE: 25 19:10:02 -10897.831720* 0.0163 FIRE: 26 19:10:02 -10897.831728* 0.0127 FIRE: 27 19:10:02 -10897.831734* 0.0099 FIRE: 28 19:10:02 -10897.831739* 0.0107 FIRE: 29 19:10:02 -10897.831743* 0.0119 FIRE: 30 19:10:02 -10897.831748* 0.0136 FIRE: 31 19:10:02 -10897.831753* 0.0130 FIRE: 32 19:10:02 -10897.831760* 0.0097 FIRE: 33 19:10:02 -10897.831766* 0.0041 FIRE: 34 19:10:02 -10897.831768* 0.0047 FIRE: 35 19:10:02 -10897.831768* 0.0045 FIRE: 36 19:10:02 -10897.831768* 0.0041 FIRE: 37 19:10:02 -10897.831768* 0.0036 FIRE: 38 19:10:02 -10897.831768* 0.0030 FIRE: 39 19:10:02 -10897.831768* 0.0022 FIRE: 40 19:10:02 -10897.831769* 0.0014 FIRE: 41 19:10:02 -10897.831769* 0.0012 FIRE: 42 19:10:02 -10897.831769* 0.0012 FIRE: 43 19:10:02 -10897.831769* 0.0012 FIRE: 44 19:10:03 -10897.831769* 0.0011 FIRE: 45 19:10:03 -10897.831769* 0.0011 FIRE: 46 19:10:03 -10897.831769* 0.0011 FIRE: 47 19:10:03 -10897.831769* 0.0010 FIRE: 48 19:10:03 -10897.831769* 0.0010 FIRE: 49 19:10:03 -10897.831769* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.313322 Iterations: 543 Function evaluations: 939 Current VFE: -436.3133215206981 Energy of Supercell: -10503.533680889474 Unrelaxed Cell Volume: 5881.977561996702 Current Relaxed Cell Volume: 5735.791137181743 Current Relaxation Volume: 146.18642481495954 Current Cell: [[ 2.25529753e+01 0.00000000e+00 0.00000000e+00] [-4.92150095e-06 1.59475781e+01 0.00000000e+00] [-5.54865142e-06 -7.62875142e-06 1.59475784e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:27 -10897.832868* 0.0196 FIRE: 1 19:10:27 -10897.832869* 0.0168 FIRE: 2 19:10:27 -10897.832874* 0.0028 FIRE: 3 19:10:27 -10897.832872* 0.0132 FIRE: 4 19:10:27 -10897.832873* 0.0104 FIRE: 5 19:10:27 -10897.832875* 0.0056 FIRE: 6 19:10:27 -10897.832875* 0.0025 FIRE: 7 19:10:27 -10897.832875* 0.0024 FIRE: 8 19:10:27 -10897.832875* 0.0022 FIRE: 9 19:10:27 -10897.832875* 0.0018 FIRE: 10 19:10:27 -10897.832875* 0.0014 FIRE: 11 19:10:27 -10897.832875* 0.0013 FIRE: 12 19:10:27 -10897.832875* 0.0014 FIRE: 13 19:10:27 -10897.832875* 0.0015 FIRE: 14 19:10:27 -10897.832875* 0.0015 FIRE: 15 19:10:27 -10897.832875* 0.0015 FIRE: 16 19:10:27 -10897.832875* 0.0014 FIRE: 17 19:10:27 -10897.832875* 0.0012 FIRE: 18 19:10:27 -10897.832876* 0.0007 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.313329 Iterations: 146 Function evaluations: 325 Current VFE: -436.3133294365798 Energy of Supercell: -10503.533680889474 Unrelaxed Cell Volume: 5881.977561996702 Current Relaxed Cell Volume: 5735.791184545515 Current Relaxation Volume: 146.18637745118758 Current Cell: [[ 2.25529997e+01 0.00000000e+00 0.00000000e+00] [-4.92855110e-06 1.59475697e+01 0.00000000e+00] [-5.45931846e-06 -7.88140424e-06 1.59475698e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:36 -10897.832876* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -436.313329 Iterations: 132 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:44 -10897.832876* 0.0007 FIRE: 1 19:10:44 -10897.832876* 0.0013 FIRE: 2 19:10:44 -10897.832876* 0.0004 FIRE: 3 19:10:44 -10897.832876* 0.0010 FIRE: 4 19:10:44 -10897.832876* 0.0008 FIRE: 5 19:10:44 -10897.832876* 0.0004 FIRE: 6 19:10:44 -10897.832876* 0.0004 FIRE: 7 19:10:44 -10897.832876* 0.0003 FIRE: 8 19:10:44 -10897.832876* 0.0003 FIRE: 9 19:10:44 -10897.832876* 0.0003 FIRE: 10 19:10:44 -10897.832876* 0.0002 FIRE: 11 19:10:44 -10897.832876* 0.0002 FIRE: 12 19:10:44 -10897.832876* 0.0002 FIRE: 13 19:10:44 -10897.832876* 0.0002 FIRE: 14 19:10:44 -10897.832876* 0.0003 FIRE: 15 19:10:44 -10897.832876* 0.0003 FIRE: 16 19:10:44 -10897.832876* 0.0003 FIRE: 17 19:10:44 -10897.832876* 0.0002 FIRE: 18 19:10:44 -10897.832876* 0.0002 FIRE: 19 19:10:44 -10897.832876* 0.0001 FIRE: 20 19:10:44 -10897.832876* 0.0001 Optimization terminated successfully. Current function value: -436.313330 Iterations: 194 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -436.3133295855223 Vacancy Formation Energy (unrelaxed): 42.01413472353306 Unrelaxed Cell Volume: 5881.977561996702 Relaxed Cell Volume: 5735.791184545515 Relaxation Volume: 146.18637745118758 Relaxed Cell Vector: [22.55300324745997, -4.6117403416372084e-06, 15.947568827878298, -4.868901449574414e-06, -8.657355875484008e-06, 15.947568918176236] Unrelaxed Cell Vector: [18.051271066069607, 0.0, 18.051271066069607, 0.0, 0.0, 18.051271066069607] Relaxed Cell: [[ 2.25530032e+01 0.00000000e+00 0.00000000e+00] [-4.61174034e-06 1.59475688e+01 0.00000000e+00] [-4.86890145e-06 -8.65735588e-06 1.59475689e+01]] Unrelaxed Cell: [[18.05127107 0. 0. ] [ 0. 18.05127107 0. ] [ 0. 0. 18.05127107]] Supercell Size: 6 Unrelaxed Cell: [[21.66152528 0. 0. ] [ 0. 21.66152528 0. ] [ 0. 0. 21.66152528]] Unrelaxed Cell Vector: [21.661525279283527, 0.0, 21.661525279283527, 0.0, 0.0, 21.661525279283527] Unrelaxed Cell Energy: -18150.106200578066 Energy of Unrelaxed Cell With Vacancy: -18150.106200578066 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:56 -18066.077931* 8.9928 FIRE: 1 19:10:56 -18069.620422* 4.9138 FIRE: 2 19:10:56 -18072.387945* 2.8417 FIRE: 3 19:10:56 -18074.589599* 2.3602 FIRE: 4 19:10:56 -18076.447337* 1.5034 FIRE: 5 19:10:56 -18078.031514* 1.5559 FIRE: 6 19:10:56 -18079.509777* 1.3765 FIRE: 7 19:10:56 -18080.895417* 1.3671 FIRE: 8 19:10:56 -18082.023695* 1.4715 FIRE: 9 19:10:56 -18082.790704* 1.1215 FIRE: 10 19:10:56 -18083.133150* 1.4507 FIRE: 11 19:10:56 -18083.339554* 0.5632 FIRE: 12 19:10:56 -18083.514410* 0.7211 FIRE: 13 19:10:56 -18083.643042* 0.5889 FIRE: 14 19:10:56 -18083.701329* 0.4484 FIRE: 15 19:10:56 -18083.721341* 0.3317 FIRE: 16 19:10:56 -18083.749335* 0.2823 FIRE: 17 19:10:56 -18083.772555* 0.2034 FIRE: 18 19:10:56 -18083.787326* 0.2455 FIRE: 19 19:10:56 -18083.795718* 0.2157 FIRE: 20 19:10:56 -18083.798151* 0.2202 FIRE: 21 19:10:57 -18083.798947* 0.2147 FIRE: 22 19:10:57 -18083.800434* 0.2040 FIRE: 23 19:10:57 -18083.802430* 0.1885 FIRE: 24 19:10:57 -18083.804716* 0.1789 FIRE: 25 19:10:57 -18083.807090* 0.1649 FIRE: 26 19:10:57 -18083.809401* 0.1429 FIRE: 27 19:10:57 -18083.811567* 0.1249 FIRE: 28 19:10:57 -18083.813758* 0.1161 FIRE: 29 19:10:57 -18083.815921* 0.0879 FIRE: 30 19:10:57 -18083.818016* 0.0703 FIRE: 31 19:10:57 -18083.820037* 0.0696 FIRE: 32 19:10:57 -18083.822065* 0.0706 FIRE: 33 19:10:57 -18083.824301* 0.0717 FIRE: 34 19:10:57 -18083.826952* 0.0732 FIRE: 35 19:10:57 -18083.830031* 0.0872 FIRE: 36 19:10:57 -18083.832929* 0.0569 FIRE: 37 19:10:57 -18083.834537* 0.0392 FIRE: 38 19:10:57 -18083.834631* 0.0852 FIRE: 39 19:10:57 -18083.834732* 0.0779 FIRE: 40 19:10:57 -18083.834904* 0.0642 FIRE: 41 19:10:57 -18083.835104* 0.0459 FIRE: 42 19:10:57 -18083.835288* 0.0285 FIRE: 43 19:10:57 -18083.835428* 0.0345 FIRE: 44 19:10:57 -18083.835519* 0.0350 FIRE: 45 19:10:57 -18083.835569* 0.0293 FIRE: 46 19:10:57 -18083.835593* 0.0173 FIRE: 47 19:10:57 -18083.835597* 0.0168 FIRE: 48 19:10:57 -18083.835606* 0.0160 FIRE: 49 19:10:57 -18083.835617* 0.0147 FIRE: 50 19:10:57 -18083.835631* 0.0136 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -612.560099 Iterations: 522 Function evaluations: 922 Current VFE: -612.5600994175911 Energy of Supercell: -18150.106200578066 Unrelaxed Cell Volume: 10164.05722713031 Current Relaxed Cell Volume: 9964.452390498953 Current Relaxation Volume: 199.6048366313571 Current Cell: [[ 1.92926271e+01 0.00000000e+00 0.00000000e+00] [-4.54496716e-03 2.67713755e+01 0.00000000e+00] [-1.20820213e-03 -1.36013962e-04 1.92926276e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:36 -18720.652165* 72.6879 FIRE: 1 19:11:36 -18764.332424* 40.3361 FIRE: 2 19:11:36 -18795.413576* 21.8675 FIRE: 3 19:11:36 -18818.775413* 19.5799 FIRE: 4 19:11:36 -18836.909512* 17.5613 FIRE: 5 19:11:36 -18850.969355* 14.7001 FIRE: 6 19:11:36 -18861.443527* 10.9986 FIRE: 7 19:11:36 -18868.570811* 8.0892 FIRE: 8 19:11:36 -18872.605493* 9.1882 FIRE: 9 19:11:36 -18873.864014* 11.6282 FIRE: 10 19:11:36 -18879.516133* 4.2656 FIRE: 11 19:11:36 -18880.426111* 4.6863 FIRE: 12 19:11:36 -18880.887450* 3.1705 FIRE: 13 19:11:36 -18881.461168* 1.8758 FIRE: 14 19:11:36 -18881.800191* 2.2658 FIRE: 15 19:11:36 -18881.897622* 3.5683 FIRE: 16 19:11:37 -18881.932775* 3.3304 FIRE: 17 19:11:37 -18881.994976* 2.8743 FIRE: 18 19:11:37 -18882.070592* 2.2392 FIRE: 19 19:11:37 -18882.144908* 1.4834 FIRE: 20 19:11:37 -18882.207225* 1.0261 FIRE: 21 19:11:37 -18882.254983* 1.2523 FIRE: 22 19:11:37 -18882.293997* 1.4795 FIRE: 23 19:11:37 -18882.337530* 1.5483 FIRE: 24 19:11:37 -18882.393723* 1.4113 FIRE: 25 19:11:37 -18882.463779* 1.0649 FIRE: 26 19:11:37 -18882.537340* 0.8989 FIRE: 27 19:11:37 -18882.597439* 1.1499 FIRE: 28 19:11:37 -18882.636584* 0.9747 FIRE: 29 19:11:37 -18882.658729* 0.8568 FIRE: 30 19:11:37 -18882.659317* 0.6446 FIRE: 31 19:11:37 -18882.661709* 0.5974 FIRE: 32 19:11:37 -18882.665901* 0.5072 FIRE: 33 19:11:37 -18882.670887* 0.3820 FIRE: 34 19:11:37 -18882.675548* 0.2337 FIRE: 35 19:11:37 -18882.679013* 0.1461 FIRE: 36 19:11:37 -18882.680987* 0.1719 FIRE: 37 19:11:37 -18882.681893* 0.1895 FIRE: 38 19:11:37 -18882.682570* 0.2463 FIRE: 39 19:11:37 -18882.683757* 0.2893 FIRE: 40 19:11:37 -18882.685900* 0.2838 FIRE: 41 19:11:37 -18882.688766* 0.2189 FIRE: 42 19:11:37 -18882.691331* 0.0923 FIRE: 43 19:11:37 -18882.692299* 0.0856 FIRE: 44 19:11:37 -18882.692388* 0.0797 FIRE: 45 19:11:37 -18882.692544* 0.0683 FIRE: 46 19:11:37 -18882.692732* 0.0548 FIRE: 47 19:11:37 -18882.692909* 0.0428 FIRE: 48 19:11:37 -18882.693040* 0.0287 FIRE: 49 19:11:37 -18882.693110* 0.0267 FIRE: 50 19:11:37 -18882.693130* 0.0431 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.847763 Iterations: 331 Function evaluations: 621 Current VFE: -786.8477631888127 Energy of Supercell: -18150.106200578066 Unrelaxed Cell Volume: 10164.05722713031 Current Relaxed Cell Volume: 9912.108725432827 Current Relaxation Volume: 251.94850169748315 Current Cell: [[ 1.91382408e+01 0.00000000e+00 0.00000000e+00] [-1.95552850e-04 2.70621328e+01 0.00000000e+00] [-1.81731008e-03 -1.84817051e-04 1.91382410e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:03 -18894.939829* 1.5299 FIRE: 1 19:12:03 -18894.966633* 1.1411 FIRE: 2 19:12:03 -18894.998053* 0.3434 FIRE: 3 19:12:03 -18894.985511* 0.8299 FIRE: 4 19:12:03 -18894.993851* 0.6424 FIRE: 5 19:12:03 -18895.003124* 0.3899 FIRE: 6 19:12:03 -18895.005528* 0.2041 FIRE: 7 19:12:03 -18895.005677* 0.1964 FIRE: 8 19:12:03 -18895.005949* 0.1816 FIRE: 9 19:12:03 -18895.006304* 0.1612 FIRE: 10 19:12:03 -18895.006691* 0.1369 FIRE: 11 19:12:03 -18895.007070* 0.1166 FIRE: 12 19:12:03 -18895.007418* 0.1243 FIRE: 13 19:12:03 -18895.007741* 0.1314 FIRE: 14 19:12:03 -18895.008098* 0.1561 FIRE: 15 19:12:03 -18895.008532* 0.1674 FIRE: 16 19:12:03 -18895.009080* 0.1601 FIRE: 17 19:12:03 -18895.009734* 0.1309 FIRE: 18 19:12:03 -18895.010410* 0.0802 FIRE: 19 19:12:03 -18895.010990* 0.0547 FIRE: 20 19:12:03 -18895.011443* 0.0666 FIRE: 21 19:12:03 -18895.011837* 0.0525 FIRE: 22 19:12:03 -18895.012108* 0.0194 FIRE: 23 19:12:03 -18895.012068* 0.0536 FIRE: 24 19:12:03 -18895.012085* 0.0495 FIRE: 25 19:12:03 -18895.012113* 0.0419 FIRE: 26 19:12:03 -18895.012143* 0.0317 FIRE: 27 19:12:03 -18895.012169* 0.0209 FIRE: 28 19:12:03 -18895.012186* 0.0243 FIRE: 29 19:12:03 -18895.012199* 0.0320 FIRE: 30 19:12:03 -18895.012213* 0.0361 FIRE: 31 19:12:03 -18895.012234* 0.0341 FIRE: 32 19:12:03 -18895.012263* 0.0250 FIRE: 33 19:12:03 -18895.012291* 0.0148 FIRE: 34 19:12:03 -18895.012306* 0.0099 FIRE: 35 19:12:03 -18895.012308* 0.0221 FIRE: 36 19:12:03 -18895.012310* 0.0205 FIRE: 37 19:12:03 -18895.012312* 0.0175 FIRE: 38 19:12:03 -18895.012315* 0.0132 FIRE: 39 19:12:03 -18895.012318* 0.0080 FIRE: 40 19:12:04 -18895.012320* 0.0023 FIRE: 41 19:12:04 -18895.012320* 0.0033 FIRE: 42 19:12:04 -18895.012320* 0.0032 FIRE: 43 19:12:04 -18895.012320* 0.0031 FIRE: 44 19:12:04 -18895.012320* 0.0029 FIRE: 45 19:12:04 -18895.012320* 0.0027 FIRE: 46 19:12:04 -18895.012320* 0.0024 FIRE: 47 19:12:04 -18895.012320* 0.0021 FIRE: 48 19:12:04 -18895.012321* 0.0018 FIRE: 49 19:12:04 -18895.012321* 0.0018 FIRE: 50 19:12:04 -18895.012321* 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: -786.920927 Iterations: 407 Function evaluations: 737 Current VFE: -786.9209272373555 Energy of Supercell: -18150.106200578066 Unrelaxed Cell Volume: 10164.05722713031 Current Relaxed Cell Volume: 9912.070662484954 Current Relaxation Volume: 251.98656464535634 Current Cell: [[ 1.91374327e+01 0.00000000e+00 0.00000000e+00] [-3.34701423e-04 2.70643156e+01 0.00000000e+00] [-3.41514343e-05 -6.14080210e-05 1.91374322e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:34 -18895.012993* 0.0098 FIRE: 1 19:12:34 -18895.012997* 0.0076 FIRE: 2 19:12:34 -18895.012999* 0.0022 FIRE: 3 19:12:34 -18895.012999* 0.0043 FIRE: 4 19:12:34 -18895.012999* 0.0034 FIRE: 5 19:12:34 -18895.012999* 0.0021 FIRE: 6 19:12:34 -18895.013000* 0.0011 FIRE: 7 19:12:34 -18895.013000* 0.0027 FIRE: 8 19:12:34 -18895.013000* 0.0026 FIRE: 9 19:12:34 -18895.013000* 0.0023 FIRE: 10 19:12:34 -18895.013000* 0.0020 FIRE: 11 19:12:34 -18895.013000* 0.0015 FIRE: 12 19:12:34 -18895.013000* 0.0011 FIRE: 13 19:12:34 -18895.013000* 0.0007 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.920944 Iterations: 347 Function evaluations: 631 Current VFE: -786.9209440789491 Energy of Supercell: -18150.106200578066 Unrelaxed Cell Volume: 10164.05722713031 Current Relaxed Cell Volume: 9912.070884917985 Current Relaxation Volume: 251.98634221232533 Current Cell: [[ 1.91374287e+01 0.00000000e+00 0.00000000e+00] [-6.20669056e-07 2.70643275e+01 0.00000000e+00] [-2.56168957e-06 3.45893566e-07 1.91374282e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:00 -18895.013010* 0.0018 FIRE: 1 19:13:00 -18895.013010* 0.0017 FIRE: 2 19:13:00 -18895.013010* 0.0031 FIRE: 3 19:13:00 -18895.013011* 0.0003 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.920945 Iterations: 131 Function evaluations: 302 Current VFE: -786.9209447302055 Energy of Supercell: -18150.106200578066 Unrelaxed Cell Volume: 10164.05722713031 Current Relaxed Cell Volume: 9912.071032106449 Current Relaxation Volume: 251.986195023861 Current Cell: [[ 1.91374283e+01 0.00000000e+00 0.00000000e+00] [-6.28960910e-07 2.70643284e+01 0.00000000e+00] [-2.49556329e-06 3.62989953e-07 1.91374282e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:13 -18895.013011* 0.0003 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -786.920945 Iterations: 107 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:24 -18895.013011* 0.0003 FIRE: 1 19:13:24 -18895.013011* 0.0004 FIRE: 2 19:13:24 -18895.013011* 0.0002 FIRE: 3 19:13:24 -18895.013011* 0.0004 FIRE: 4 19:13:24 -18895.013011* 0.0003 FIRE: 5 19:13:24 -18895.013011* 0.0002 FIRE: 6 19:13:24 -18895.013011* 0.0002 FIRE: 7 19:13:24 -18895.013011* 0.0003 FIRE: 8 19:13:24 -18895.013011* 0.0002 FIRE: 9 19:13:24 -18895.013011* 0.0002 FIRE: 10 19:13:24 -18895.013011* 0.0002 FIRE: 11 19:13:24 -18895.013011* 0.0002 FIRE: 12 19:13:24 -18895.013011* 0.0001 FIRE: 13 19:13:24 -18895.013011* 0.0001 FIRE: 14 19:13:24 -18895.013011* 0.0001 FIRE: 15 19:13:24 -18895.013011* 0.0001 FIRE: 16 19:13:24 -18895.013011* 0.0002 FIRE: 17 19:13:24 -18895.013011* 0.0002 FIRE: 18 19:13:24 -18895.013011* 0.0001 FIRE: 19 19:13:24 -18895.013011* 0.0001 FIRE: 20 19:13:24 -18895.013011* 0.0001 Optimization terminated successfully. Current function value: -786.920945 Iterations: 163 Function evaluations: 395 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -786.920944818361 Vacancy Formation Energy (unrelaxed): 42.014134723707684 Unrelaxed Cell Volume: 10164.05722713031 Relaxed Cell Volume: 9912.071032106449 Relaxation Volume: 251.986195023861 Relaxed Cell Vector: [19.137427831463686, -6.278311601564912e-07, 27.064329264862764, -2.4976695737127756e-06, 3.70392899933623e-07, 19.137428588711572] Unrelaxed Cell Vector: [21.661525279283527, 0.0, 21.661525279283527, 0.0, 0.0, 21.661525279283527] Relaxed Cell: [[ 1.91374278e+01 0.00000000e+00 0.00000000e+00] [-6.27831160e-07 2.70643293e+01 0.00000000e+00] [-2.49766957e-06 3.70392900e-07 1.91374286e+01]] Unrelaxed Cell: [[21.66152528 0. 0. ] [ 0. 21.66152528 0. ] [ 0. 0. 21.66152528]] Supercell Size: 7 Unrelaxed Cell: [[25.27177949 0. 0. ] [ 0. 25.27177949 0. ] [ 0. 0. 25.27177949]] Unrelaxed Cell Vector: [25.271779492497448, 0.0, 25.271779492497448, 0.0, 0.0, 25.271779492497448] Unrelaxed Cell Energy: -28821.69642037025 Energy of Unrelaxed Cell With Vacancy: -28821.69642037025 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:41 -28737.668151* 8.9928 FIRE: 1 19:13:41 -28741.210641* 4.9138 FIRE: 2 19:13:41 -28743.978122* 2.8417 FIRE: 3 19:13:41 -28746.179497* 2.3605 FIRE: 4 19:13:41 -28748.036663* 1.5054 FIRE: 5 19:13:41 -28749.620311* 1.5586 FIRE: 6 19:13:41 -28751.104949* 1.3774 FIRE: 7 19:13:41 -28752.654287* 1.3633 FIRE: 8 19:13:41 -28754.372007* 1.4801 FIRE: 9 19:13:41 -28756.063323* 1.3983 FIRE: 10 19:13:41 -28757.511527* 1.4545 FIRE: 11 19:13:41 -28758.742099* 1.2047 FIRE: 12 19:13:41 -28759.848930* 1.2207 FIRE: 13 19:13:41 -28760.915212* 0.9114 FIRE: 14 19:13:41 -28761.923369* 0.7116 FIRE: 15 19:13:41 -28762.771830* 0.5628 FIRE: 16 19:13:41 -28763.330130* 0.3949 FIRE: 17 19:13:41 -28763.581025* 0.6750 FIRE: 18 19:13:41 -28763.497384* 0.4911 FIRE: 19 19:13:41 -28763.287902* 2.0100 FIRE: 20 19:13:41 -28763.289281* 3.1628 FIRE: 21 19:13:41 -28763.676118* 1.1480 FIRE: 22 19:13:41 -28763.686564* 1.5957 FIRE: 23 19:13:41 -28763.711571* 1.3524 FIRE: 24 19:13:41 -28763.747726* 0.9043 FIRE: 25 19:13:41 -28763.775540* 0.3244 FIRE: 26 19:13:41 -28763.782271* 0.2768 FIRE: 27 19:13:41 -28763.782817* 0.2641 FIRE: 28 19:13:41 -28763.783874* 0.2391 FIRE: 29 19:13:41 -28763.785376* 0.2031 FIRE: 30 19:13:41 -28763.787237* 0.1929 FIRE: 31 19:13:41 -28763.789370* 0.1911 FIRE: 32 19:13:41 -28763.791696* 0.1892 FIRE: 33 19:13:41 -28763.794167* 0.1870 FIRE: 34 19:13:41 -28763.797052* 0.1844 FIRE: 35 19:13:41 -28763.800458* 0.1856 FIRE: 36 19:13:41 -28763.804575* 0.1864 FIRE: 37 19:13:41 -28763.809675* 0.2037 FIRE: 38 19:13:41 -28763.816055* 0.2048 FIRE: 39 19:13:41 -28763.823925* 0.1800 FIRE: 40 19:13:41 -28763.833298* 0.1736 FIRE: 41 19:13:41 -28763.844045* 0.1653 FIRE: 42 19:13:41 -28763.856209* 0.1558 FIRE: 43 19:13:42 -28763.870228* 0.1465 FIRE: 44 19:13:42 -28763.886413* 0.1381 FIRE: 45 19:13:42 -28763.904179* 0.1297 FIRE: 46 19:13:42 -28763.922882* 0.1369 FIRE: 47 19:13:42 -28763.942658* 0.0960 FIRE: 48 19:13:42 -28763.961966* 0.0736 FIRE: 49 19:13:42 -28763.979513* 0.0645 FIRE: 50 19:13:42 -28763.993505* 0.1117 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -846.017984 Iterations: 520 Function evaluations: 909 Current VFE: -846.017984089809 Energy of Supercell: -28821.69642037025 Unrelaxed Cell Volume: 16140.146430118966 Current Relaxed Cell Volume: 15877.060993976502 Current Relaxation Volume: 263.08543614246446 Current Cell: [[ 2.26152148e+01 0.00000000e+00 0.00000000e+00] [ 3.59993796e-04 3.10433566e+01 0.00000000e+00] [-1.31201187e-03 8.56669715e-06 2.26152151e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:42 -29625.700270* 88.4083 FIRE: 1 19:14:42 -29693.088901* 53.9908 FIRE: 2 19:14:42 -29747.312435* 32.7393 FIRE: 3 19:14:42 -29792.652119* 27.3136 FIRE: 4 19:14:42 -29831.445013* 26.0393 FIRE: 5 19:14:42 -29864.961893* 24.3119 FIRE: 6 19:14:42 -29893.893115* 22.1153 FIRE: 7 19:14:42 -29918.635044* 19.4757 FIRE: 8 19:14:42 -29939.495297* 16.4457 FIRE: 9 19:14:42 -29956.717813* 13.1053 FIRE: 10 19:14:42 -29970.544589* 9.5474 FIRE: 11 19:14:42 -29981.223226* 6.5114 FIRE: 12 19:14:42 -29989.017353* 8.6486 FIRE: 13 19:14:42 -29994.199935* 9.3562 FIRE: 14 19:14:42 -29997.065121* 8.6493 FIRE: 15 19:14:42 -29997.931555* 7.5981 FIRE: 16 19:14:42 -30004.521376* 3.3545 FIRE: 17 19:14:42 -30005.936801* 4.1836 FIRE: 18 19:14:42 -30007.034217* 1.6514 FIRE: 19 19:14:42 -30007.205467* 3.9027 FIRE: 20 19:14:42 -30007.418563* 3.0665 FIRE: 21 19:14:43 -30007.673824* 1.6538 FIRE: 22 19:14:43 -30007.802716* 1.3103 FIRE: 23 19:14:43 -30007.826046* 2.0612 FIRE: 24 19:14:43 -30007.847378* 1.9671 FIRE: 25 19:14:43 -30007.885770* 1.7859 FIRE: 26 19:14:43 -30007.933833* 1.5317 FIRE: 27 19:14:43 -30007.983133* 1.2280 FIRE: 28 19:14:43 -30008.026729* 0.9126 FIRE: 29 19:14:43 -30008.061630* 0.8888 FIRE: 30 19:14:43 -30008.089990* 1.2171 FIRE: 31 19:14:43 -30008.120413* 1.4566 FIRE: 32 19:14:43 -30008.160456* 1.5514 FIRE: 33 19:14:43 -30008.216098* 1.4543 FIRE: 34 19:14:43 -30008.286107* 1.1386 FIRE: 35 19:14:43 -30008.358877* 0.6235 FIRE: 36 19:14:43 -30008.418704* 0.4661 FIRE: 37 19:14:43 -30008.464128* 0.6385 FIRE: 38 19:14:43 -30008.507025* 0.6216 FIRE: 39 19:14:43 -30008.543401* 0.3118 FIRE: 40 19:14:43 -30008.551050* 0.3815 FIRE: 41 19:14:43 -30008.552918* 0.3443 FIRE: 42 19:14:43 -30008.555925* 0.2909 FIRE: 43 19:14:43 -30008.558962* 0.2192 FIRE: 44 19:14:43 -30008.561084* 0.1394 FIRE: 45 19:14:43 -30008.562085* 0.1607 FIRE: 46 19:14:43 -30008.562609* 0.2473 FIRE: 47 19:14:43 -30008.563478* 0.2835 FIRE: 48 19:14:43 -30008.565285* 0.2645 FIRE: 49 19:14:43 -30008.567922* 0.1835 FIRE: 50 19:14:43 -30008.570438* 0.0732 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.054792 Iterations: 190 Function evaluations: 407 Current VFE: -1276.0547923901904 Energy of Supercell: -28821.69642037025 Unrelaxed Cell Volume: 16140.146430118966 Current Relaxed Cell Volume: 15740.577558040224 Current Relaxation Volume: 399.56887207874206 Current Cell: [[ 2.23281421e+01 0.00000000e+00 0.00000000e+00] [ 3.66411768e-04 3.15729736e+01 0.00000000e+00] [-1.26796817e-03 8.86793270e-06 2.23281422e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:09 -30055.737078* 2.2348 FIRE: 1 19:15:09 -30055.793637* 1.7290 FIRE: 2 19:15:09 -30055.867637* 0.5304 FIRE: 3 19:15:09 -30055.840604* 1.1322 FIRE: 4 19:15:09 -30055.859300* 0.9266 FIRE: 5 19:15:09 -30055.880277* 0.5633 FIRE: 6 19:15:09 -30055.886231* 0.2849 FIRE: 7 19:15:09 -30055.886583* 0.2747 FIRE: 8 19:15:09 -30055.887233* 0.2551 FIRE: 9 19:15:09 -30055.888085* 0.2279 FIRE: 10 19:15:09 -30055.889031* 0.1958 FIRE: 11 19:15:09 -30055.889978* 0.1778 FIRE: 12 19:15:09 -30055.890881* 0.1895 FIRE: 13 19:15:09 -30055.891754* 0.1969 FIRE: 14 19:15:09 -30055.892752* 0.2245 FIRE: 15 19:15:09 -30055.893980* 0.2408 FIRE: 16 19:15:09 -30055.895527* 0.2323 FIRE: 17 19:15:09 -30055.897381* 0.1943 FIRE: 18 19:15:09 -30055.899371* 0.1274 FIRE: 19 19:15:09 -30055.901259* 0.0837 FIRE: 20 19:15:09 -30055.903003* 0.0988 FIRE: 21 19:15:09 -30055.904737* 0.0795 FIRE: 22 19:15:09 -30055.906264* 0.0362 FIRE: 23 19:15:09 -30055.907111* 0.0624 FIRE: 24 19:15:09 -30055.907463* 0.0866 FIRE: 25 19:15:09 -30055.907513* 0.0789 FIRE: 26 19:15:09 -30055.907596* 0.0646 FIRE: 27 19:15:09 -30055.907683* 0.0461 FIRE: 28 19:15:09 -30055.907751* 0.0388 FIRE: 29 19:15:09 -30055.907799* 0.0476 FIRE: 30 19:15:09 -30055.907839* 0.0537 FIRE: 31 19:15:09 -30055.907891* 0.0543 FIRE: 32 19:15:09 -30055.907966* 0.0450 FIRE: 33 19:15:09 -30055.908052* 0.0314 FIRE: 34 19:15:09 -30055.908115* 0.0116 FIRE: 35 19:15:09 -30055.908137* 0.0282 FIRE: 36 19:15:09 -30055.908140* 0.0263 FIRE: 37 19:15:09 -30055.908146* 0.0224 FIRE: 38 19:15:10 -30055.908153* 0.0171 FIRE: 39 19:15:10 -30055.908159* 0.0105 FIRE: 40 19:15:10 -30055.908164* 0.0048 FIRE: 41 19:15:10 -30055.908168* 0.0044 FIRE: 42 19:15:10 -30055.908170* 0.0093 FIRE: 43 19:15:10 -30055.908171* 0.0136 FIRE: 44 19:15:10 -30055.908175* 0.0157 FIRE: 45 19:15:10 -30055.908180* 0.0151 FIRE: 46 19:15:10 -30055.908188* 0.0113 FIRE: 47 19:15:10 -30055.908195* 0.0045 FIRE: 48 19:15:10 -30055.908201* 0.0049 FIRE: 49 19:15:10 -30055.908204* 0.0095 FIRE: 50 19:15:10 -30055.908208* 0.0101 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.226745 Iterations: 390 Function evaluations: 696 Current VFE: -1276.2267449680876 Energy of Supercell: -28821.69642037025 Unrelaxed Cell Volume: 16140.146430118966 Current Relaxed Cell Volume: 15740.510211073166 Current Relaxation Volume: 399.6362190458003 Current Cell: [[ 2.23272286e+01 0.00000000e+00 0.00000000e+00] [ 7.66588945e-07 3.15754225e+01 0.00000000e+00] [-5.88487297e-06 1.91030041e-05 2.23272285e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:53 -30055.909031* 0.0135 FIRE: 1 19:15:53 -30055.909002* 0.0333 FIRE: 2 19:15:53 -30055.909039* 0.0036 FIRE: 3 19:15:53 -30055.909039* 0.0032 FIRE: 4 19:15:53 -30055.909040* 0.0023 FIRE: 5 19:15:53 -30055.909040* 0.0015 FIRE: 6 19:15:53 -30055.909040* 0.0016 FIRE: 7 19:15:53 -30055.909041* 0.0018 FIRE: 8 19:15:53 -30055.909041* 0.0016 FIRE: 9 19:15:53 -30055.909042* 0.0015 FIRE: 10 19:15:53 -30055.909042* 0.0013 FIRE: 11 19:15:53 -30055.909043* 0.0011 FIRE: 12 19:15:53 -30055.909043* 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.226758 Iterations: 167 Function evaluations: 361 Current VFE: -1276.2267578259598 Energy of Supercell: -28821.69642037025 Unrelaxed Cell Volume: 16140.146430118966 Current Relaxed Cell Volume: 15740.509768803386 Current Relaxation Volume: 399.63666131558057 Current Cell: [[ 2.23272246e+01 0.00000000e+00 0.00000000e+00] [ 1.08485764e-06 3.15754331e+01 0.00000000e+00] [-7.65858558e-06 3.23964305e-07 2.23272243e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:16 -30055.909043* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1276.226758 Iterations: 111 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:33 -30055.909043* 0.0008 FIRE: 1 19:16:33 -30055.909044* 0.0018 FIRE: 2 19:16:33 -30055.909044* 0.0005 FIRE: 3 19:16:33 -30055.909044* 0.0014 FIRE: 4 19:16:33 -30055.909044* 0.0011 FIRE: 5 19:16:33 -30055.909044* 0.0005 FIRE: 6 19:16:33 -30055.909044* 0.0005 FIRE: 7 19:16:33 -30055.909044* 0.0005 FIRE: 8 19:16:33 -30055.909044* 0.0004 FIRE: 9 19:16:33 -30055.909044* 0.0004 FIRE: 10 19:16:33 -30055.909044* 0.0004 FIRE: 11 19:16:33 -30055.909044* 0.0003 FIRE: 12 19:16:33 -30055.909044* 0.0003 FIRE: 13 19:16:33 -30055.909044* 0.0003 FIRE: 14 19:16:33 -30055.909044* 0.0004 FIRE: 15 19:16:33 -30055.909044* 0.0004 FIRE: 16 19:16:33 -30055.909044* 0.0004 FIRE: 17 19:16:33 -30055.909044* 0.0003 FIRE: 18 19:16:33 -30055.909044* 0.0002 FIRE: 19 19:16:33 -30055.909044* 0.0002 FIRE: 20 19:16:33 -30055.909044* 0.0002 Optimization terminated successfully. Current function value: -1276.226758 Iterations: 167 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1276.2267584596812 Vacancy Formation Energy (unrelaxed): 42.01413472359491 Unrelaxed Cell Volume: 16140.146430118966 Relaxed Cell Volume: 15740.509768803386 Relaxation Volume: 399.63666131558057 Relaxed Cell Vector: [22.327223674317196, 1.094619213144792e-06, 31.5754340649407, -7.692547300949888e-06, 3.3430703097856425e-07, 22.32722395733834] Unrelaxed Cell Vector: [25.271779492497448, 0.0, 25.271779492497448, 0.0, 0.0, 25.271779492497448] Relaxed Cell: [[ 2.23272237e+01 0.00000000e+00 0.00000000e+00] [ 1.09461921e-06 3.15754341e+01 0.00000000e+00] [-7.69254730e-06 3.34307031e-07 2.23272240e+01]] Unrelaxed Cell: [[25.27177949 0. 0. ] [ 0. 25.27177949 0. ] [ 0. 0. 25.27177949]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [42.01413472353306, 42.014134723707684, 42.01413472359491] Formation Energy By Size: [-436.3133295855223, -786.920944818361, -1276.2267584596812] Relaxation Volume By Size: [146.18637745118758, 251.986195023861, 399.63666131558057] [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, -5.18146246e-08]), 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: [-436.31332959 -786.92094482] Fitting Results: (array([ -1268.5248119 , 104026.43528886]), 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: [146.18637745 251.98619502] Fitting Results: (array([ 397.31561477, -31391.15466442]), 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, 6.57838999e-08]), 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: [ -786.92094482 -1276.22675846] Fitting Results: (array([ -2108.43192182, 285446.37103195]), 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: [251.98619502 399.63666132] Fitting Results: (array([ 650.75871422, -86134.86414662]), 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, -1.76778577e-08]), array([1.14982369e-20]), 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: [ -436.31332959 -786.92094482 -1276.22675846] Fitting Results: (array([ -1645.05312981, 156686.11018139]), array([27361.93204348]), 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: [146.18637745 251.98619502 399.63666132] Fitting Results: (array([ 510.93354084, -47281.28235042]), array([2491.40990584]), 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, 6.96541202e-07, -3.04472576e-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: [ -436.31332959 -786.92094482 -1276.22675846] 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: [146.18637745 251.98619502 399.63666132] Fitting Results: (array([ 9.16465189e+02, -3.79740519e+05, 1.41727834e+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, 3.53522044e-07, -7.13761782e-06]), 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: [ -436.31332959 -786.92094482 -1276.22675846] 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: [146.18637745 251.98619502 399.63666132] Fitting Results: (array([ 8.43556175e+02, -2.20069777e+05, 3.32246380e+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, 2.40308366e-07, -2.31299606e-05]), 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: [ -436.31332959 -786.92094482 -1276.22675846] 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: [146.18637745 251.98619502 399.63666132] Fitting Results: (array([ 7.96081592e+02, -1.67370353e+05, 1.07666814e+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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[42.01413472394757, 42.01413472340311], [42.01413472370349], [42.014134722832274], [42.014134722988906], [42.01413472309092]] Formation Energy Fits By Size: [[-1268.524811896436, -2108.4319218181467], [-1645.0531298057458], [-2988.97969834897], [-2747.360178825569], [-2590.0300353053644]] Relaxation Volume Fits By Size: [[397.3156147665443, 650.7587142211825], [510.93354083966886], [916.465189455883], [843.5561746453533], [796.0815923488412]] [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" 42.01413472340311 "source-unit" "eV" "source-std-uncert-value" 6.337216133753742e-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" 3.610254213213921 "source-unit" "angstrom" } "host-b" { "source-value" 3.610254213213921 "source-unit" "angstrom" } "host-c" { "source-value" 3.610254213213921 "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" 42.014134723561575 "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" 3.610254213213921 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.610254213213921 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.610254213213921 "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" -2108.4319218181467 "source-unit" "eV" "source-std-uncert-value" 880.5477765308233 } "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" 3.610254213213921 "source-unit" "angstrom" } "host-b" { "source-value" 3.610254213213921 "source-unit" "angstrom" } "host-c" { "source-value" 3.610254213213921 "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" 42.014134723561575 "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" 3.610254213213921 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.610254213213921 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.610254213213921 "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" 650.7587142211825 "source-unit" "angstrom^3" "source-std-uncert-value" 265.70647523505073 } "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" 3.610254213213921 "source-unit" "angstrom" } "host-b" { "source-value" 3.610254213213921 "source-unit" "angstrom" } "host-c" { "source-value" 3.610254213213921 "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" ] } } ]