Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ti hcp MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000 [2.943483835831289, 4.8066889759445495] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.71741918 0. 0. ] [-7.35870959 12.74565889 0. ] [ 0. 0. 24.03344488]] Unrelaxed Cell Vector: [14.717419179156446, -7.358709589578223, 12.745658887293803, 0.0, 0.0, 24.033444879722747] Unrelaxed Cell Energy: -1128.9877472756518 Energy of Unrelaxed Cell With Vacancy: -1128.9877472756518 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:51:51 -1122.827891 0.167091 FIRE: 1 10:51:51 -1122.832440 0.160717 FIRE: 2 10:51:51 -1122.840877 0.148168 FIRE: 3 10:51:51 -1122.852014 0.129879 FIRE: 4 10:51:51 -1122.864396 0.106608 FIRE: 5 10:51:51 -1122.876614 0.079573 FIRE: 6 10:51:51 -1122.887627 0.059653 FIRE: 7 10:51:51 -1122.896968 0.051207 FIRE: 8 10:51:52 -1122.905472 0.040692 FIRE: 9 10:51:52 -1122.913254 0.038823 FIRE: 10 10:51:52 -1122.920731 0.047249 FIRE: 11 10:51:52 -1122.928548 0.059529 FIRE: 12 10:51:52 -1122.937978 0.075993 FIRE: 13 10:51:52 -1122.952045 0.090365 FIRE: 14 10:51:52 -1122.977182 0.100337 FIRE: 15 10:51:52 -1123.025535 0.111022 FIRE: 16 10:51:52 -1123.119153 0.139289 FIRE: 17 10:51:52 -1123.289952 0.153512 FIRE: 18 10:51:52 -1123.495437 0.144716 FIRE: 19 10:51:52 -1123.721380 0.166003 FIRE: 20 10:51:52 -1123.955520 0.189386 FIRE: 21 10:51:52 -1124.188980 0.203425 FIRE: 22 10:51:52 -1124.415399 0.202920 FIRE: 23 10:51:52 -1124.630349 0.208637 FIRE: 24 10:51:52 -1124.832319 0.256244 FIRE: 25 10:51:52 -1125.024362 0.306372 FIRE: 26 10:51:52 -1125.213678 0.347008 FIRE: 27 10:51:52 -1125.407163 0.358835 FIRE: 28 10:51:52 -1125.605864 0.342545 FIRE: 29 10:51:52 -1125.803889 0.337141 FIRE: 30 10:51:52 -1125.990133 0.308813 FIRE: 31 10:51:52 -1126.155375 0.286644 FIRE: 32 10:51:52 -1126.314312 0.351024 FIRE: 33 10:51:52 -1126.490106 0.399599 FIRE: 34 10:51:52 -1126.680280 0.337207 FIRE: 35 10:51:52 -1126.863092 0.325987 FIRE: 36 10:51:52 -1127.018825 0.289635 FIRE: 37 10:51:52 -1127.135582 0.250038 FIRE: 38 10:51:52 -1127.214271 0.236952 FIRE: 39 10:51:52 -1127.259614 0.359463 FIRE: 40 10:51:52 -1127.472459 0.269293 FIRE: 41 10:51:52 -1127.579955 0.375778 FIRE: 42 10:51:52 -1127.680626 0.223641 FIRE: 43 10:51:52 -1127.719944 0.208985 FIRE: 44 10:51:52 -1127.746681 0.116055 FIRE: 45 10:51:52 -1127.770858 0.060106 FIRE: 46 10:51:52 -1127.780302 0.122513 FIRE: 47 10:51:52 -1127.782950 0.105352 FIRE: 48 10:51:52 -1127.787348 0.073975 FIRE: 49 10:51:52 -1127.792262 0.048541 FIRE: 50 10:51:52 -1127.796926 0.050488 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.155914 Iterations: 213 Function evaluations: 445 Current VFE: -4.155913662741796 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4493.175208008317 Current Relaxation Volume: 15.095399118406931 Current Cell: [[ 1.48420820e+01 0.00000000e+00 0.00000000e+00] [-7.42104141e+00 1.28536198e+01 0.00000000e+00] [ 1.40694140e-04 -4.48104947e-05 2.35522865e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:02 -1128.627710 0.186104 FIRE: 1 10:52:02 -1128.637047 0.178739 FIRE: 2 10:52:02 -1128.654512 0.164766 FIRE: 3 10:52:02 -1128.678170 0.145673 FIRE: 4 10:52:02 -1128.706144 0.142628 FIRE: 5 10:52:02 -1128.737362 0.141795 FIRE: 6 10:52:02 -1128.771833 0.141153 FIRE: 7 10:52:02 -1128.810243 0.140517 FIRE: 8 10:52:02 -1128.858005 0.139383 FIRE: 9 10:52:02 -1128.916877 0.136964 FIRE: 10 10:52:02 -1128.987610 0.132884 FIRE: 11 10:52:02 -1129.070469 0.143234 FIRE: 12 10:52:02 -1129.165886 0.167099 FIRE: 13 10:52:02 -1129.268541 0.215094 FIRE: 14 10:52:02 -1129.340416 0.232000 FIRE: 15 10:52:03 -1129.348965 0.213457 FIRE: 16 10:52:03 -1129.358835 0.192181 FIRE: 17 10:52:03 -1129.375714 0.182124 FIRE: 18 10:52:03 -1129.395072 0.167469 FIRE: 19 10:52:03 -1129.412580 0.148762 FIRE: 20 10:52:03 -1129.425895 0.127006 FIRE: 21 10:52:03 -1129.435526 0.104088 FIRE: 22 10:52:03 -1129.444014 0.107222 FIRE: 23 10:52:03 -1129.455415 0.117091 FIRE: 24 10:52:03 -1129.472094 0.110497 FIRE: 25 10:52:03 -1129.495875 0.091953 FIRE: 26 10:52:03 -1129.528494 0.101366 FIRE: 27 10:52:03 -1129.572390 0.113334 FIRE: 28 10:52:03 -1129.632395 0.126698 FIRE: 29 10:52:03 -1129.717263 0.136345 FIRE: 30 10:52:03 -1129.828892 0.131788 FIRE: 31 10:52:03 -1129.923069 0.116319 FIRE: 32 10:52:03 -1129.982647 0.102413 FIRE: 33 10:52:03 -1130.002821 0.113001 FIRE: 34 10:52:03 -1130.010801 0.104941 FIRE: 35 10:52:03 -1130.023552 0.089417 FIRE: 36 10:52:03 -1130.036515 0.067592 FIRE: 37 10:52:03 -1130.046317 0.040580 FIRE: 38 10:52:03 -1130.052399 0.041875 FIRE: 39 10:52:03 -1130.056419 0.045641 FIRE: 40 10:52:03 -1130.060237 0.046023 FIRE: 41 10:52:03 -1130.065429 0.063463 FIRE: 42 10:52:03 -1130.072490 0.068114 FIRE: 43 10:52:03 -1130.081439 0.056318 FIRE: 44 10:52:03 -1130.091950 0.041793 FIRE: 45 10:52:03 -1130.103226 0.048960 FIRE: 46 10:52:03 -1130.114982 0.070808 FIRE: 47 10:52:03 -1130.134173 0.093825 FIRE: 48 10:52:03 -1130.181897 0.123300 FIRE: 49 10:52:03 -1130.290992 0.174979 FIRE: 50 10:52:03 -1130.437523 0.203730 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.048499 Iterations: 578 Function evaluations: 995 Current VFE: -6.04849949568802 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4493.429012625693 Current Relaxation Volume: 14.841594501031068 Current Cell: [[ 1.48809859e+01 0.00000000e+00 0.00000000e+00] [-7.43318736e+00 1.28987385e+01 0.00000000e+00] [-2.21866618e-03 -3.78976945e-02 2.34098668e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:23 -1130.520296 0.218467 FIRE: 1 10:52:23 -1130.529929 0.220492 FIRE: 2 10:52:23 -1130.549020 0.224405 FIRE: 3 10:52:23 -1130.577346 0.229867 FIRE: 4 10:52:23 -1130.614839 0.236228 FIRE: 5 10:52:23 -1130.661744 0.242363 FIRE: 6 10:52:23 -1130.718597 0.246508 FIRE: 7 10:52:23 -1130.785980 0.246191 FIRE: 8 10:52:23 -1130.873090 0.237042 FIRE: 9 10:52:23 -1130.983684 0.212419 FIRE: 10 10:52:23 -1131.119758 0.220220 FIRE: 11 10:52:23 -1131.280011 0.237190 FIRE: 12 10:52:23 -1131.452395 0.244914 FIRE: 13 10:52:23 -1131.612964 0.241586 FIRE: 14 10:52:23 -1131.769468 0.233677 FIRE: 15 10:52:23 -1131.931210 0.268236 FIRE: 16 10:52:23 -1132.107725 0.318973 FIRE: 17 10:52:23 -1132.304331 0.359734 FIRE: 18 10:52:23 -1132.515796 0.371393 FIRE: 19 10:52:23 -1132.730028 0.335691 FIRE: 20 10:52:23 -1132.936842 0.283687 FIRE: 21 10:52:23 -1133.134361 0.327216 FIRE: 22 10:52:23 -1133.329869 0.354191 FIRE: 23 10:52:23 -1133.529033 0.351141 FIRE: 24 10:52:23 -1133.729280 0.316443 FIRE: 25 10:52:23 -1133.921028 0.296294 FIRE: 26 10:52:23 -1134.092990 0.235091 FIRE: 27 10:52:23 -1134.238072 0.230408 FIRE: 28 10:52:24 -1134.357175 0.247212 FIRE: 29 10:52:24 -1134.455368 0.233144 FIRE: 30 10:52:24 -1134.538503 0.224107 FIRE: 31 10:52:24 -1134.612636 0.246578 FIRE: 32 10:52:24 -1134.682201 0.213589 FIRE: 33 10:52:24 -1134.752134 0.264081 FIRE: 34 10:52:24 -1134.827417 0.292268 FIRE: 35 10:52:24 -1134.909675 0.266547 FIRE: 36 10:52:24 -1134.993708 0.203191 FIRE: 37 10:52:24 -1135.069918 0.163203 FIRE: 38 10:52:24 -1135.130653 0.185987 FIRE: 39 10:52:24 -1135.172282 0.204195 FIRE: 40 10:52:24 -1135.194331 0.204312 FIRE: 41 10:52:24 -1135.341238 0.137605 FIRE: 42 10:52:24 -1135.392792 0.131443 FIRE: 43 10:52:24 -1135.415248 0.112268 FIRE: 44 10:52:24 -1135.439109 0.089597 FIRE: 45 10:52:24 -1135.466143 0.080521 FIRE: 46 10:52:24 -1135.481128 0.078086 FIRE: 47 10:52:24 -1135.485293 0.061637 FIRE: 48 10:52:24 -1135.487430 0.058137 FIRE: 49 10:52:24 -1135.491216 0.051496 FIRE: 50 10:52:24 -1135.495835 0.045323 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.149841 Iterations: 654 Function evaluations: 1108 Current VFE: -11.149841115289064 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.24061585078 Current Relaxation Volume: 18.029991275943758 Current Cell: [[ 1.48823776e+01 0.00000000e+00 0.00000000e+00] [-7.42370949e+00 1.29738020e+01 0.00000000e+00] [ 2.70150596e-02 1.46521274e-02 2.32557327e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:46 -1135.621637 0.077630 FIRE: 1 10:52:46 -1135.623693 0.077397 FIRE: 2 10:52:46 -1135.627438 0.076993 FIRE: 3 10:52:46 -1135.632255 0.076537 FIRE: 4 10:52:46 -1135.637466 0.076203 FIRE: 5 10:52:46 -1135.642544 0.076201 FIRE: 6 10:52:46 -1135.647260 0.076736 FIRE: 7 10:52:46 -1135.651697 0.077950 FIRE: 8 10:52:46 -1135.656581 0.080111 FIRE: 9 10:52:46 -1135.662295 0.083368 FIRE: 10 10:52:46 -1135.669300 0.087806 FIRE: 11 10:52:46 -1135.678171 0.093457 FIRE: 12 10:52:46 -1135.689671 0.099979 FIRE: 13 10:52:46 -1135.704689 0.105894 FIRE: 14 10:52:46 -1135.724196 0.118773 FIRE: 15 10:52:46 -1135.749776 0.153006 FIRE: 16 10:52:46 -1135.783550 0.181686 FIRE: 17 10:52:46 -1135.822020 0.149421 FIRE: 18 10:52:46 -1135.842411 0.191493 FIRE: 19 10:52:46 -1135.845812 0.170321 FIRE: 20 10:52:46 -1135.851380 0.131984 FIRE: 21 10:52:46 -1135.857361 0.085214 FIRE: 22 10:52:46 -1135.862489 0.062872 FIRE: 23 10:52:46 -1135.866635 0.069202 FIRE: 24 10:52:46 -1135.870339 0.080710 FIRE: 25 10:52:46 -1135.874112 0.074336 FIRE: 26 10:52:46 -1135.878597 0.074404 FIRE: 27 10:52:46 -1135.883833 0.073115 FIRE: 28 10:52:46 -1135.889628 0.071348 FIRE: 29 10:52:46 -1135.895369 0.059754 FIRE: 30 10:52:46 -1135.900355 0.061362 FIRE: 31 10:52:46 -1135.904840 0.087640 FIRE: 32 10:52:46 -1135.910128 0.095882 FIRE: 33 10:52:46 -1135.918143 0.080911 FIRE: 34 10:52:46 -1135.930081 0.085117 FIRE: 35 10:52:46 -1135.940744 0.057212 FIRE: 36 10:52:46 -1135.942732 0.051153 FIRE: 37 10:52:46 -1135.945739 0.040455 FIRE: 38 10:52:46 -1135.948594 0.034468 FIRE: 39 10:52:46 -1135.950701 0.048016 FIRE: 40 10:52:47 -1135.952093 0.040160 FIRE: 41 10:52:47 -1135.952998 0.026969 FIRE: 42 10:52:47 -1135.953683 0.030972 FIRE: 43 10:52:47 -1135.954515 0.030464 FIRE: 44 10:52:47 -1135.955669 0.034385 FIRE: 45 10:52:47 -1135.957245 0.040305 FIRE: 46 10:52:47 -1135.959703 0.045298 FIRE: 47 10:52:47 -1135.963903 0.047027 FIRE: 48 10:52:47 -1135.970324 0.038842 FIRE: 49 10:52:47 -1135.977354 0.047709 FIRE: 50 10:52:47 -1135.981963 0.067328 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.543939 Iterations: 628 Function evaluations: 1072 Current VFE: -11.543939050873632 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.720007743489 Current Relaxation Volume: 17.55059938323484 Current Cell: [[14.9001584 0. 0. ] [-7.43175991 12.98982353 0. ] [-0.04909874 0.10778278 23.2018087 ]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 10:53:08 -1136.015735 0.075970 FIRE: 1 10:53:08 -1136.016422 0.075958 FIRE: 2 10:53:08 -1136.017687 0.075934 FIRE: 3 10:53:08 -1136.019351 0.075905 FIRE: 4 10:53:08 -1136.021222 0.075894 FIRE: 5 10:53:08 -1136.023156 0.075944 FIRE: 6 10:53:08 -1136.025098 0.076097 FIRE: 7 10:53:08 -1136.027078 0.076368 FIRE: 8 10:53:08 -1136.029395 0.076730 FIRE: 9 10:53:08 -1136.032194 0.076941 FIRE: 10 10:53:08 -1136.035610 0.076407 FIRE: 11 10:53:08 -1136.039742 0.073966 FIRE: 12 10:53:08 -1136.044591 0.067852 FIRE: 13 10:53:08 -1136.049890 0.056401 FIRE: 14 10:53:08 -1136.054881 0.040663 FIRE: 15 10:53:08 -1136.058676 0.039596 FIRE: 16 10:53:08 -1136.061069 0.066241 FIRE: 17 10:53:08 -1136.062792 0.085222 FIRE: 18 10:53:08 -1136.065686 0.078925 FIRE: 19 10:53:08 -1136.070779 0.063123 FIRE: 20 10:53:08 -1136.077920 0.043322 FIRE: 21 10:53:08 -1136.086249 0.057324 FIRE: 22 10:53:08 -1136.096252 0.085706 FIRE: 23 10:53:08 -1136.110159 0.116530 FIRE: 24 10:53:08 -1136.134056 0.147906 FIRE: 25 10:53:08 -1136.156893 0.158697 FIRE: 26 10:53:08 -1136.163704 0.111487 FIRE: 27 10:53:08 -1136.170233 0.071308 FIRE: 28 10:53:08 -1136.173794 0.064903 FIRE: 29 10:53:08 -1136.174217 0.074577 FIRE: 30 10:53:08 -1136.174727 0.068614 FIRE: 31 10:53:08 -1136.175553 0.057151 FIRE: 32 10:53:08 -1136.176433 0.042257 FIRE: 33 10:53:08 -1136.177191 0.027721 FIRE: 34 10:53:08 -1136.177774 0.022759 FIRE: 35 10:53:08 -1136.178179 0.023096 FIRE: 36 10:53:08 -1136.178424 0.030475 FIRE: 37 10:53:08 -1136.178640 0.039467 FIRE: 38 10:53:08 -1136.179025 0.041147 FIRE: 39 10:53:08 -1136.179704 0.034777 FIRE: 40 10:53:08 -1136.180580 0.021192 FIRE: 41 10:53:08 -1136.181519 0.015060 FIRE: 42 10:53:08 -1136.182413 0.015356 FIRE: 43 10:53:08 -1136.183105 0.021770 FIRE: 44 10:53:08 -1136.183844 0.022140 FIRE: 45 10:53:08 -1136.184915 0.028938 FIRE: 46 10:53:08 -1136.186918 0.039040 FIRE: 47 10:53:08 -1136.190813 0.050400 FIRE: 48 10:53:08 -1136.197167 0.050847 FIRE: 49 10:53:08 -1136.202731 0.025112 FIRE: 50 10:53:08 -1136.197502 0.093805 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.741971 Iterations: 423 Function evaluations: 750 Current VFE: -11.741970837666258 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.493329846405 Current Relaxation Volume: 17.77727728031914 Current Cell: [[14.91030505 0. 0. ] [-7.48028514 12.97915335 0. ] [-0.08225013 0.15911738 23.2039095 ]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 10:53:23 -1136.213767 0.091025 FIRE: 1 10:53:23 -1136.214607 0.088205 FIRE: 2 10:53:23 -1136.215986 0.082700 FIRE: 3 10:53:23 -1136.217459 0.074726 FIRE: 4 10:53:23 -1136.218675 0.064555 FIRE: 5 10:53:23 -1136.219559 0.052673 FIRE: 6 10:53:23 -1136.220285 0.044035 FIRE: 7 10:53:23 -1136.221021 0.044011 FIRE: 8 10:53:23 -1136.221826 0.032159 FIRE: 9 10:53:23 -1136.222423 0.014402 FIRE: 10 10:53:23 -1136.222526 0.023985 FIRE: 11 10:53:23 -1136.222564 0.022753 FIRE: 12 10:53:23 -1136.222634 0.020378 FIRE: 13 10:53:23 -1136.222725 0.017049 FIRE: 14 10:53:23 -1136.222824 0.013064 FIRE: 15 10:53:23 -1136.222920 0.009892 FIRE: 16 10:53:23 -1136.223003 0.008803 FIRE: 17 10:53:23 -1136.223072 0.008650 FIRE: 18 10:53:23 -1136.223137 0.011517 FIRE: 19 10:53:23 -1136.223201 0.012741 FIRE: 20 10:53:23 -1136.223269 0.011767 FIRE: 21 10:53:23 -1136.223339 0.008389 FIRE: 22 10:53:23 -1136.223402 0.007102 FIRE: 23 10:53:23 -1136.223451 0.007093 FIRE: 24 10:53:23 -1136.223503 0.008283 FIRE: 25 10:53:24 -1136.223583 0.008395 FIRE: 26 10:53:24 -1136.223688 0.005723 FIRE: 27 10:53:24 -1136.223782 0.005971 FIRE: 28 10:53:24 -1136.223863 0.009906 FIRE: 29 10:53:24 -1136.223963 0.006476 FIRE: 30 10:53:24 -1136.224047 0.005598 FIRE: 31 10:53:24 -1136.224136 0.007310 FIRE: 32 10:53:24 -1136.224274 0.006703 FIRE: 33 10:53:24 -1136.224444 0.007415 FIRE: 34 10:53:24 -1136.224710 0.010057 FIRE: 35 10:53:24 -1136.225127 0.013896 FIRE: 36 10:53:24 -1136.225877 0.019842 FIRE: 37 10:53:24 -1136.227443 0.029457 FIRE: 38 10:53:24 -1136.230807 0.041817 FIRE: 39 10:53:24 -1136.236317 0.043101 FIRE: 40 10:53:24 -1136.231100 0.161060 FIRE: 41 10:53:24 -1136.238207 0.062591 FIRE: 42 10:53:24 -1136.238814 0.041889 FIRE: 43 10:53:24 -1136.239415 0.033232 FIRE: 44 10:53:24 -1136.239557 0.025825 FIRE: 45 10:53:24 -1136.239599 0.023941 FIRE: 46 10:53:24 -1136.239673 0.023216 FIRE: 47 10:53:24 -1136.239762 0.022136 FIRE: 48 10:53:24 -1136.239850 0.020702 FIRE: 49 10:53:24 -1136.239922 0.018912 FIRE: 50 10:53:24 -1136.239979 0.016789 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.773250 Iterations: 330 Function evaluations: 610 Current VFE: -11.773250117720863 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.402179563944 Current Relaxation Volume: 17.868427562780198 Current Cell: [[14.91154599 0. 0. ] [-7.50264735 12.98105871 0. ] [-0.12652154 0.16162485 23.19810199]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 10:53:36 -1136.245046 0.015420 FIRE: 1 10:53:36 -1136.245116 0.015286 FIRE: 2 10:53:36 -1136.245241 0.015063 FIRE: 3 10:53:36 -1136.245396 0.014828 FIRE: 4 10:53:36 -1136.245555 0.014663 FIRE: 5 10:53:36 -1136.245703 0.014617 FIRE: 6 10:53:36 -1136.245833 0.014674 FIRE: 7 10:53:36 -1136.245953 0.014757 FIRE: 8 10:53:36 -1136.246084 0.014771 FIRE: 9 10:53:36 -1136.246231 0.014629 FIRE: 10 10:53:36 -1136.246398 0.014336 FIRE: 11 10:53:36 -1136.246593 0.014050 FIRE: 12 10:53:36 -1136.246823 0.013997 FIRE: 13 10:53:36 -1136.247102 0.014215 FIRE: 14 10:53:36 -1136.247447 0.014427 FIRE: 15 10:53:36 -1136.247876 0.014316 FIRE: 16 10:53:36 -1136.248395 0.013741 FIRE: 17 10:53:36 -1136.249013 0.012491 FIRE: 18 10:53:36 -1136.249730 0.010240 FIRE: 19 10:53:36 -1136.250533 0.009976 FIRE: 20 10:53:36 -1136.251438 0.013500 FIRE: 21 10:53:36 -1136.252545 0.018165 FIRE: 22 10:53:36 -1136.254217 0.023625 FIRE: 23 10:53:36 -1136.257307 0.034881 FIRE: 24 10:53:36 -1136.262984 0.037776 FIRE: 25 10:53:36 -1136.268707 0.053063 FIRE: 26 10:53:36 -1136.260668 0.231897 FIRE: 27 10:53:36 -1136.270385 0.107278 FIRE: 28 10:53:36 -1136.271856 0.069786 FIRE: 29 10:53:36 -1136.273394 0.048471 FIRE: 30 10:53:36 -1136.274074 0.050530 FIRE: 31 10:53:36 -1136.274648 0.077711 FIRE: 32 10:53:36 -1136.275895 0.064945 FIRE: 33 10:53:36 -1136.277265 0.023534 FIRE: 34 10:53:36 -1136.277872 0.033569 FIRE: 35 10:53:36 -1136.278214 0.064417 FIRE: 36 10:53:36 -1136.279440 0.050839 FIRE: 37 10:53:37 -1136.281199 0.043957 FIRE: 38 10:53:37 -1136.282952 0.053011 FIRE: 39 10:53:37 -1136.286348 0.038518 FIRE: 40 10:53:37 -1136.290533 0.039615 FIRE: 41 10:53:37 -1136.296113 0.048234 FIRE: 42 10:53:37 -1136.302843 0.066393 FIRE: 43 10:53:37 -1136.311005 0.066003 FIRE: 44 10:53:37 -1136.317096 0.055891 FIRE: 45 10:53:37 -1136.317465 0.111996 FIRE: 46 10:53:37 -1136.321194 0.091845 FIRE: 47 10:53:37 -1136.324417 0.063663 FIRE: 48 10:53:37 -1136.327461 0.083569 FIRE: 49 10:53:37 -1136.331374 0.053113 FIRE: 50 10:53:37 -1136.334529 0.069602 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.886711 Iterations: 354 Function evaluations: 639 Current VFE: -11.88671127030102 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.494698345751 Current Relaxation Volume: 17.775908780972713 Current Cell: [[14.92147356 0. 0. ] [-7.53733928 12.97636374 0. ] [-0.18229402 0.26134357 23.19153334]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 10:53:49 -1136.358508 0.095371 FIRE: 1 10:53:49 -1136.359269 0.094698 FIRE: 2 10:53:49 -1136.360649 0.093610 FIRE: 3 10:53:49 -1136.362444 0.092596 FIRE: 4 10:53:49 -1136.364502 0.092315 FIRE: 5 10:53:49 -1136.366814 0.093445 FIRE: 6 10:53:49 -1136.369497 0.096492 FIRE: 7 10:53:49 -1136.372701 0.101648 FIRE: 8 10:53:49 -1136.376971 0.109560 FIRE: 9 10:53:49 -1136.382624 0.119811 FIRE: 10 10:53:49 -1136.390114 0.130311 FIRE: 11 10:53:49 -1136.400156 0.136297 FIRE: 12 10:53:49 -1136.413324 0.129559 FIRE: 13 10:53:49 -1136.428910 0.099495 FIRE: 14 10:53:49 -1136.443897 0.060783 FIRE: 15 10:53:49 -1136.453688 0.077172 FIRE: 16 10:53:49 -1136.455127 0.179337 FIRE: 17 10:53:49 -1136.456511 0.162791 FIRE: 18 10:53:49 -1136.458905 0.131683 FIRE: 19 10:53:49 -1136.461706 0.090065 FIRE: 20 10:53:49 -1136.464303 0.051996 FIRE: 21 10:53:50 -1136.466295 0.039365 FIRE: 22 10:53:50 -1136.467680 0.039850 FIRE: 23 10:53:50 -1136.468686 0.052081 FIRE: 24 10:53:50 -1136.469603 0.054635 FIRE: 25 10:53:50 -1136.470645 0.060846 FIRE: 26 10:53:50 -1136.472075 0.061984 FIRE: 27 10:53:50 -1136.474115 0.055438 FIRE: 28 10:53:50 -1136.476832 0.044553 FIRE: 29 10:53:50 -1136.480056 0.048283 FIRE: 30 10:53:50 -1136.483319 0.044958 FIRE: 31 10:53:50 -1136.485842 0.029289 FIRE: 32 10:53:50 -1136.486433 0.037309 FIRE: 33 10:53:50 -1136.486642 0.034504 FIRE: 34 10:53:50 -1136.486996 0.029160 FIRE: 35 10:53:50 -1136.487390 0.021768 FIRE: 36 10:53:50 -1136.487729 0.013024 FIRE: 37 10:53:50 -1136.487957 0.009425 FIRE: 38 10:53:50 -1136.488074 0.009005 FIRE: 39 10:53:50 -1136.488123 0.013480 FIRE: 40 10:53:50 -1136.488132 0.013220 FIRE: 41 10:53:50 -1136.488150 0.012706 FIRE: 42 10:53:50 -1136.488175 0.011951 FIRE: 43 10:53:50 -1136.488205 0.010971 FIRE: 44 10:53:50 -1136.488240 0.009792 FIRE: 45 10:53:50 -1136.488276 0.008446 FIRE: 46 10:53:50 -1136.488312 0.007951 FIRE: 47 10:53:50 -1136.488350 0.007893 FIRE: 48 10:53:50 -1136.488390 0.008038 FIRE: 49 10:53:50 -1136.488430 0.008146 FIRE: 50 10:53:50 -1136.488472 0.008185 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.019426 Iterations: 339 Function evaluations: 613 Current VFE: -12.01942586397604 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.3010836309695 Current Relaxation Volume: 17.9695234957544 Current Cell: [[14.91943078 0. 0. ] [-7.54257223 12.98467382 0. ] [-0.1957737 0.28936859 23.17886488]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 10:54:02 -1136.491222 0.008967 FIRE: 1 10:54:02 -1136.491254 0.008919 FIRE: 2 10:54:02 -1136.491311 0.008821 FIRE: 3 10:54:02 -1136.491383 0.008663 FIRE: 4 10:54:02 -1136.491456 0.008436 FIRE: 5 10:54:02 -1136.491523 0.008125 FIRE: 6 10:54:02 -1136.491580 0.007726 FIRE: 7 10:54:02 -1136.491629 0.007251 FIRE: 8 10:54:02 -1136.491680 0.006675 FIRE: 9 10:54:02 -1136.491735 0.006120 FIRE: 10 10:54:02 -1136.491797 0.006171 FIRE: 11 10:54:02 -1136.491867 0.006202 FIRE: 12 10:54:02 -1136.491945 0.006057 FIRE: 13 10:54:02 -1136.492033 0.005677 FIRE: 14 10:54:02 -1136.492128 0.005130 FIRE: 15 10:54:02 -1136.492226 0.004636 FIRE: 16 10:54:02 -1136.492324 0.003802 FIRE: 17 10:54:02 -1136.492409 0.002502 FIRE: 18 10:54:02 -1136.492473 0.002773 FIRE: 19 10:54:02 -1136.492501 0.002232 FIRE: 20 10:54:02 -1136.492507 0.002042 FIRE: 21 10:54:02 -1136.492514 0.001686 FIRE: 22 10:54:02 -1136.492521 0.001358 FIRE: 23 10:54:02 -1136.492525 0.001194 FIRE: 24 10:54:02 -1136.492528 0.001297 FIRE: 25 10:54:02 -1136.492530 0.001160 FIRE: 26 10:54:02 -1136.492532 0.000987 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.020857 Iterations: 247 Function evaluations: 490 Current VFE: -12.020857309431904 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.297127982506 Current Relaxation Volume: 17.97347914421789 Current Cell: [[14.92124009 0. 0. ] [-7.54342718 12.9849891 0. ] [-0.19518717 0.29586134 23.17547115]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 10:54:12 -1136.492654 0.002056 FIRE: 1 10:54:12 -1136.492655 0.001937 FIRE: 2 10:54:12 -1136.492658 0.001708 FIRE: 3 10:54:12 -1136.492661 0.001384 FIRE: 4 10:54:12 -1136.492664 0.001140 FIRE: 5 10:54:12 -1136.492667 0.001014 FIRE: 6 10:54:12 -1136.492669 0.001032 FIRE: 7 10:54:12 -1136.492671 0.001045 FIRE: 8 10:54:12 -1136.492672 0.001013 FIRE: 9 10:54:12 -1136.492673 0.001002 FIRE: 10 10:54:12 -1136.492674 0.001048 FIRE: 11 10:54:12 -1136.492675 0.000933 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.020882 Iterations: 246 Function evaluations: 480 Current VFE: -12.020881894029571 Energy of Supercell: -1128.9877472756518 Unrelaxed Cell Volume: 4508.270607126724 Current Relaxed Cell Volume: 4490.300550667618 Current Relaxation Volume: 17.970056459105763 Current Cell: [[14.9215686 0. 0. ] [-7.54355083 12.98501166 0. ] [-0.19505564 0.29670518 23.17493831]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 10:54:21 -1136.492678 0.000940 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.020882 Iterations: 264 Function evaluations: 487 Step Time Energy fmax FIRE: 0 10:54:31 -1136.492678 0.000940 FIRE: 1 10:54:31 -1136.492678 0.000931 FIRE: 2 10:54:31 -1136.492679 0.000912 FIRE: 3 10:54:31 -1136.492680 0.000885 FIRE: 4 10:54:31 -1136.492680 0.000852 FIRE: 5 10:54:31 -1136.492681 0.000812 FIRE: 6 10:54:31 -1136.492681 0.000768 FIRE: 7 10:54:31 -1136.492682 0.000767 FIRE: 8 10:54:31 -1136.492683 0.000759 FIRE: 9 10:54:31 -1136.492683 0.000738 FIRE: 10 10:54:31 -1136.492684 0.000702 FIRE: 11 10:54:31 -1136.492685 0.000651 FIRE: 12 10:54:31 -1136.492686 0.000588 FIRE: 13 10:54:31 -1136.492687 0.000516 FIRE: 14 10:54:31 -1136.492689 0.000452 FIRE: 15 10:54:31 -1136.492690 0.000421 FIRE: 16 10:54:31 -1136.492691 0.000337 FIRE: 17 10:54:31 -1136.492691 0.000198 FIRE: 18 10:54:31 -1136.492692 0.000171 FIRE: 19 10:54:31 -1136.492692 0.000151 FIRE: 20 10:54:31 -1136.492692 0.000114 Optimization terminated successfully. Current function value: -12.020896 Iterations: 294 Function evaluations: 590 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -12.02089617918864 Vacancy Formation Energy (unrelaxed): 1.6439053826622967 Unrelaxed Cell Volume: 4508.270607126724 Relaxed Cell Volume: 4490.300550667618 Relaxation Volume: 17.970056459105763 Relaxed Cell Vector: [14.921775091918803, -7.543598898582511, 12.984967308046752, -0.19484719532321032, 0.29688776975646386, 23.174685435100578] Unrelaxed Cell Vector: [14.717419179156446, -7.358709589578223, 12.745658887293803, 0.0, 0.0, 24.033444879722747] Relaxed Cell: [[14.92177509 0. 0. ] [-7.5435989 12.98496731 0. ] [-0.1948472 0.29688777 23.17468544]] Unrelaxed Cell: [[14.71741918 0. 0. ] [-7.35870959 12.74565889 0. ] [ 0. 0. 24.03344488]] Supercell Size: 6 Unrelaxed Cell: [[17.66090301 0. 0. ] [-8.83045151 15.29479066 0. ] [ 0. 0. 28.84013386]] Unrelaxed Cell Vector: [17.660903014987735, -8.830451507493867, 15.294790664752563, 0.0, 0.0, 28.840133855667297] Unrelaxed Cell Energy: -1950.8908272923713 Energy of Unrelaxed Cell With Vacancy: -1950.8908272923713 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:54:43 -1944.730971 0.167091 FIRE: 1 10:54:43 -1944.735522 0.160716 FIRE: 2 10:54:43 -1944.743970 0.148174 FIRE: 3 10:54:43 -1944.755150 0.129925 FIRE: 4 10:54:43 -1944.767643 0.106772 FIRE: 5 10:54:43 -1944.780112 0.080020 FIRE: 6 10:54:43 -1944.791627 0.062019 FIRE: 7 10:54:43 -1944.801880 0.054979 FIRE: 8 10:54:43 -1944.812078 0.046472 FIRE: 9 10:54:43 -1944.822727 0.042362 FIRE: 10 10:54:43 -1944.834532 0.042088 FIRE: 11 10:54:43 -1944.848032 0.054478 FIRE: 12 10:54:43 -1944.863743 0.068129 FIRE: 13 10:54:43 -1944.883427 0.078155 FIRE: 14 10:54:43 -1944.912295 0.081499 FIRE: 15 10:54:43 -1944.961808 0.098478 FIRE: 16 10:54:43 -1945.055330 0.130915 FIRE: 17 10:54:43 -1945.226130 0.158240 FIRE: 18 10:54:43 -1945.453007 0.168967 FIRE: 19 10:54:43 -1945.729061 0.187672 FIRE: 20 10:54:43 -1946.044457 0.198390 FIRE: 21 10:54:43 -1946.389520 0.199780 FIRE: 22 10:54:43 -1946.755138 0.200740 FIRE: 23 10:54:43 -1947.132532 0.214194 FIRE: 24 10:54:43 -1947.513082 0.219354 FIRE: 25 10:54:43 -1947.888416 0.219336 FIRE: 26 10:54:43 -1948.250817 0.222419 FIRE: 27 10:54:44 -1948.593927 0.215348 FIRE: 28 10:54:44 -1948.913607 0.218266 FIRE: 29 10:54:44 -1949.208793 0.248208 FIRE: 30 10:54:44 -1949.482230 0.284906 FIRE: 31 10:54:44 -1949.740909 0.329848 FIRE: 32 10:54:44 -1949.994089 0.381726 FIRE: 33 10:54:44 -1950.251828 0.433464 FIRE: 34 10:54:44 -1950.521337 0.469762 FIRE: 35 10:54:44 -1950.801897 0.468549 FIRE: 36 10:54:44 -1951.081611 0.409494 FIRE: 37 10:54:44 -1951.341754 0.286613 FIRE: 38 10:54:44 -1951.566718 0.237795 FIRE: 39 10:54:44 -1951.753400 0.260162 FIRE: 40 10:54:44 -1951.911493 0.270096 FIRE: 41 10:54:44 -1952.055699 0.372153 FIRE: 42 10:54:44 -1952.200251 0.487629 FIRE: 43 10:54:44 -1952.355931 0.547998 FIRE: 44 10:54:44 -1952.521986 0.551216 FIRE: 45 10:54:44 -1952.695576 0.499740 FIRE: 46 10:54:44 -1952.862932 0.401172 FIRE: 47 10:54:44 -1953.006536 0.310380 FIRE: 48 10:54:44 -1953.116191 0.269621 FIRE: 49 10:54:44 -1953.196955 0.302257 FIRE: 50 10:54:44 -1953.268433 0.404506 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.515769 Iterations: 236 Function evaluations: 477 Current VFE: -7.515768741060583 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7780.2551207509105 Current Relaxation Volume: 10.036488364075012 Current Cell: [[ 1.77663165e+01 0.00000000e+00 0.00000000e+00] [-8.88315854e+00 1.53860818e+01 0.00000000e+00] [ 2.02438712e-04 -9.72040517e-05 2.84621961e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:54:56 -1953.890645 0.514489 FIRE: 1 10:54:56 -1953.950130 0.485606 FIRE: 2 10:54:56 -1954.062589 0.428248 FIRE: 3 10:54:56 -1954.216628 0.344201 FIRE: 4 10:54:56 -1954.399063 0.298804 FIRE: 5 10:54:57 -1954.598604 0.312986 FIRE: 6 10:54:57 -1954.809292 0.331621 FIRE: 7 10:54:57 -1955.031137 0.345332 FIRE: 8 10:54:57 -1955.292343 0.348782 FIRE: 9 10:54:57 -1955.584552 0.331331 FIRE: 10 10:54:57 -1955.855308 0.289664 FIRE: 11 10:54:57 -1956.091163 0.226812 FIRE: 12 10:54:57 -1956.280464 0.220041 FIRE: 13 10:54:57 -1956.430066 0.216889 FIRE: 14 10:54:57 -1956.560775 0.281824 FIRE: 15 10:54:57 -1956.691389 0.294116 FIRE: 16 10:54:57 -1956.829292 0.254939 FIRE: 17 10:54:57 -1956.969234 0.180431 FIRE: 18 10:54:57 -1957.101623 0.194041 FIRE: 19 10:54:57 -1957.221783 0.186867 FIRE: 20 10:54:57 -1957.331700 0.156607 FIRE: 21 10:54:57 -1957.434795 0.132164 FIRE: 22 10:54:57 -1957.530495 0.131841 FIRE: 23 10:54:57 -1957.614495 0.112899 FIRE: 24 10:54:57 -1957.683684 0.121943 FIRE: 25 10:54:57 -1957.739932 0.118643 FIRE: 26 10:54:57 -1957.789779 0.111653 FIRE: 27 10:54:57 -1957.838632 0.130300 FIRE: 28 10:54:57 -1957.880834 0.154337 FIRE: 29 10:54:57 -1957.911747 0.126036 FIRE: 30 10:54:57 -1957.980647 0.050917 FIRE: 31 10:54:57 -1957.988267 0.047474 FIRE: 32 10:54:57 -1957.995433 0.037919 FIRE: 33 10:54:57 -1958.003389 0.022590 FIRE: 34 10:54:57 -1958.006042 0.015198 FIRE: 35 10:54:57 -1958.006279 0.014773 FIRE: 36 10:54:57 -1958.006694 0.013951 FIRE: 37 10:54:57 -1958.007192 0.012785 FIRE: 38 10:54:57 -1958.007670 0.011351 FIRE: 39 10:54:57 -1958.008058 0.009755 FIRE: 40 10:54:57 -1958.008343 0.008142 FIRE: 41 10:54:57 -1958.008573 0.008065 FIRE: 42 10:54:57 -1958.008839 0.008483 FIRE: 43 10:54:57 -1958.009192 0.008439 FIRE: 44 10:54:57 -1958.009635 0.007965 FIRE: 45 10:54:57 -1958.010095 0.009620 FIRE: 46 10:54:58 -1958.010472 0.011590 FIRE: 47 10:54:58 -1958.010781 0.013507 FIRE: 48 10:54:58 -1958.011179 0.015521 FIRE: 49 10:54:58 -1958.011804 0.018564 FIRE: 50 10:54:58 -1958.012744 0.026063 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.882205 Iterations: 203 Function evaluations: 440 Current VFE: -11.882204605268498 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7777.068407157599 Current Relaxation Volume: 13.223201957386664 Current Cell: [[ 1.78339220e+01 0.00000000e+00 0.00000000e+00] [-8.91743442e+00 1.54452090e+01 0.00000000e+00] [ 2.08195195e-04 -9.95713593e-05 2.82341858e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:55:09 -1958.257081 0.063413 FIRE: 1 10:55:09 -1958.259070 0.060793 FIRE: 2 10:55:09 -1958.262600 0.055714 FIRE: 3 10:55:09 -1958.266934 0.048475 FIRE: 4 10:55:09 -1958.271300 0.039508 FIRE: 5 10:55:09 -1958.275152 0.032742 FIRE: 6 10:55:09 -1958.278306 0.033101 FIRE: 7 10:55:09 -1958.280875 0.033765 FIRE: 8 10:55:09 -1958.283269 0.034301 FIRE: 9 10:55:09 -1958.285569 0.037713 FIRE: 10 10:55:09 -1958.288019 0.041954 FIRE: 11 10:55:09 -1958.291385 0.051462 FIRE: 12 10:55:09 -1958.297068 0.066359 FIRE: 13 10:55:09 -1958.306857 0.087104 FIRE: 14 10:55:09 -1958.323287 0.117799 FIRE: 15 10:55:09 -1958.351656 0.161109 FIRE: 16 10:55:09 -1958.402419 0.209410 FIRE: 17 10:55:09 -1958.491788 0.243876 FIRE: 18 10:55:09 -1958.630181 0.391671 FIRE: 19 10:55:09 -1958.795896 0.466322 FIRE: 20 10:55:09 -1958.978864 0.374850 FIRE: 21 10:55:09 -1959.136466 0.372381 FIRE: 22 10:55:09 -1959.244425 0.322254 FIRE: 23 10:55:09 -1959.334411 0.484641 FIRE: 24 10:55:09 -1959.437310 0.429399 FIRE: 25 10:55:09 -1959.564738 0.467764 FIRE: 26 10:55:10 -1959.715789 0.513549 FIRE: 27 10:55:10 -1959.869952 0.376195 FIRE: 28 10:55:10 -1960.003176 0.220444 FIRE: 29 10:55:10 -1960.112561 0.223691 FIRE: 30 10:55:10 -1960.215065 0.232033 FIRE: 31 10:55:10 -1960.330538 0.269365 FIRE: 32 10:55:10 -1960.464983 0.276271 FIRE: 33 10:55:10 -1960.613135 0.278912 FIRE: 34 10:55:10 -1960.769755 0.323234 FIRE: 35 10:55:10 -1960.931377 0.349741 FIRE: 36 10:55:10 -1961.090990 0.289810 FIRE: 37 10:55:10 -1961.239665 0.226105 FIRE: 38 10:55:10 -1961.373513 0.226176 FIRE: 39 10:55:10 -1961.495378 0.299562 FIRE: 40 10:55:10 -1961.611682 0.344039 FIRE: 41 10:55:10 -1961.730969 0.359931 FIRE: 42 10:55:10 -1961.859172 0.362221 FIRE: 43 10:55:10 -1961.994849 0.302288 FIRE: 44 10:55:10 -1962.132656 0.305397 FIRE: 45 10:55:10 -1962.267266 0.326924 FIRE: 46 10:55:10 -1962.394773 0.326028 FIRE: 47 10:55:10 -1962.512358 0.295517 FIRE: 48 10:55:10 -1962.617561 0.302543 FIRE: 49 10:55:10 -1962.706860 0.270180 FIRE: 50 10:55:10 -1962.777969 0.225885 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -16.612201 Iterations: 195 Function evaluations: 419 Current VFE: -16.61220071229468 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7777.95697328825 Current Relaxation Volume: 12.334635826735393 Current Cell: [[ 1.78087211e+01 0.00000000e+00 0.00000000e+00] [-9.02277553e+00 1.55342559e+01 0.00000000e+00] [ 2.12952929e-04 -1.01459295e-04 2.81152758e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 10:55:21 -1962.987077 0.239185 FIRE: 1 10:55:21 -1963.011858 0.230360 FIRE: 2 10:55:21 -1963.057896 0.230507 FIRE: 3 10:55:21 -1963.119098 0.236668 FIRE: 4 10:55:21 -1963.188452 0.246908 FIRE: 5 10:55:21 -1963.259961 0.260791 FIRE: 6 10:55:21 -1963.330189 0.278554 FIRE: 7 10:55:21 -1963.398814 0.298719 FIRE: 8 10:55:21 -1963.475212 0.319415 FIRE: 9 10:55:21 -1963.563760 0.329548 FIRE: 10 10:55:21 -1963.668694 0.305059 FIRE: 11 10:55:21 -1963.790084 0.279611 FIRE: 12 10:55:21 -1963.919604 0.250671 FIRE: 13 10:55:21 -1964.030626 0.269413 FIRE: 14 10:55:21 -1964.126658 0.415165 FIRE: 15 10:55:21 -1964.221335 0.425852 FIRE: 16 10:55:21 -1964.324452 0.320442 FIRE: 17 10:55:21 -1964.437099 0.277618 FIRE: 18 10:55:21 -1964.555832 0.233990 FIRE: 19 10:55:21 -1964.678133 0.211998 FIRE: 20 10:55:21 -1964.804342 0.236142 FIRE: 21 10:55:21 -1964.936707 0.262328 FIRE: 22 10:55:21 -1965.070346 0.267832 FIRE: 23 10:55:21 -1965.192175 0.213389 FIRE: 24 10:55:21 -1965.294115 0.200193 FIRE: 25 10:55:21 -1965.383692 0.224844 FIRE: 26 10:55:21 -1965.476480 0.234465 FIRE: 27 10:55:21 -1965.579042 0.202528 FIRE: 28 10:55:21 -1965.684384 0.185684 FIRE: 29 10:55:21 -1965.782334 0.175819 FIRE: 30 10:55:21 -1965.871821 0.220862 FIRE: 31 10:55:21 -1965.961671 0.254731 FIRE: 32 10:55:21 -1966.058273 0.255977 FIRE: 33 10:55:21 -1966.158236 0.200985 FIRE: 34 10:55:21 -1966.251084 0.156124 FIRE: 35 10:55:21 -1966.327118 0.147759 FIRE: 36 10:55:22 -1966.389864 0.269437 FIRE: 37 10:55:22 -1966.457843 0.320225 FIRE: 38 10:55:22 -1966.536383 0.304538 FIRE: 39 10:55:22 -1966.615309 0.252914 FIRE: 40 10:55:22 -1966.683425 0.197643 FIRE: 41 10:55:22 -1966.739765 0.212416 FIRE: 42 10:55:22 -1966.790424 0.260720 FIRE: 43 10:55:22 -1966.840799 0.266575 FIRE: 44 10:55:22 -1966.890632 0.275732 FIRE: 45 10:55:22 -1966.935379 0.239998 FIRE: 46 10:55:22 -1966.972503 0.198493 FIRE: 47 10:55:22 -1967.136453 0.129219 FIRE: 48 10:55:22 -1967.214489 0.139736 FIRE: 49 10:55:22 -1967.267134 0.187163 FIRE: 50 10:55:22 -1967.332596 0.223156 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -21.310162 Iterations: 589 Function evaluations: 1016 Current VFE: -21.310161874858068 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7765.2935492588795 Current Relaxation Volume: 24.99805985610601 Current Cell: [[17.73002397 0. 0. ] [-9.16162831 15.61552683 0. ] [-0.15412128 -0.09348268 28.04735518]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 10:55:47 -1967.685038 0.227575 FIRE: 1 10:55:47 -1967.694925 0.227282 FIRE: 2 10:55:47 -1967.713501 0.226588 FIRE: 3 10:55:47 -1967.738704 0.225223 FIRE: 4 10:55:47 -1967.768197 0.222643 FIRE: 5 10:55:47 -1967.800010 0.217908 FIRE: 6 10:55:47 -1967.832989 0.209641 FIRE: 7 10:55:47 -1967.866832 0.196213 FIRE: 8 10:55:47 -1967.905502 0.183676 FIRE: 9 10:55:47 -1967.949902 0.188747 FIRE: 10 10:55:47 -1968.000537 0.187921 FIRE: 11 10:55:47 -1968.057098 0.170084 FIRE: 12 10:55:47 -1968.117629 0.169308 FIRE: 13 10:55:47 -1968.176838 0.150433 FIRE: 14 10:55:47 -1968.227330 0.147199 FIRE: 15 10:55:47 -1968.266772 0.203322 FIRE: 16 10:55:48 -1968.295068 0.204975 FIRE: 17 10:55:48 -1968.303351 0.198140 FIRE: 18 10:55:48 -1968.318370 0.184807 FIRE: 19 10:55:48 -1968.337476 0.165713 FIRE: 20 10:55:48 -1968.357654 0.142133 FIRE: 21 10:55:48 -1968.376331 0.116124 FIRE: 22 10:55:48 -1968.391956 0.091103 FIRE: 23 10:55:48 -1968.404172 0.072298 FIRE: 24 10:55:48 -1968.414365 0.080769 FIRE: 25 10:55:48 -1968.423045 0.091332 FIRE: 26 10:55:48 -1968.431732 0.098472 FIRE: 27 10:55:48 -1968.442837 0.092627 FIRE: 28 10:55:48 -1968.458654 0.087092 FIRE: 29 10:55:48 -1968.479903 0.084077 FIRE: 30 10:55:48 -1968.505521 0.099883 FIRE: 31 10:55:48 -1968.535756 0.127362 FIRE: 32 10:55:48 -1968.580453 0.161006 FIRE: 33 10:55:48 -1968.665718 0.189677 FIRE: 34 10:55:48 -1968.784224 0.229040 FIRE: 35 10:55:48 -1968.923707 0.273279 FIRE: 36 10:55:48 -1969.069858 0.284565 FIRE: 37 10:55:48 -1969.207713 0.255385 FIRE: 38 10:55:48 -1969.320289 0.236260 FIRE: 39 10:55:48 -1969.397653 0.198332 FIRE: 40 10:55:48 -1969.442872 0.247287 FIRE: 41 10:55:48 -1969.474400 0.218544 FIRE: 42 10:55:48 -1969.521885 0.253695 FIRE: 43 10:55:48 -1969.604758 0.264107 FIRE: 44 10:55:48 -1969.709098 0.227327 FIRE: 45 10:55:48 -1969.802743 0.149030 FIRE: 46 10:55:48 -1969.861988 0.168987 FIRE: 47 10:55:48 -1969.887408 0.227289 FIRE: 48 10:55:48 -1969.979406 0.139661 FIRE: 49 10:55:48 -1970.032955 0.169610 FIRE: 50 10:55:48 -1970.089025 0.130777 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -23.794523 Iterations: 404 Function evaluations: 730 Current VFE: -23.794522837925342 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7759.953138986631 Current Relaxation Volume: 30.338470128354857 Current Cell: [[ 1.76860329e+01 0.00000000e+00 0.00000000e+00] [-9.23156941e+00 1.56446446e+01 0.00000000e+00] [-1.22570119e-01 -1.95819723e-02 2.80454859e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 10:56:06 -1970.169399 0.145909 FIRE: 1 10:56:06 -1970.173271 0.144492 FIRE: 2 10:56:06 -1970.180498 0.141755 FIRE: 3 10:56:06 -1970.190180 0.137860 FIRE: 4 10:56:06 -1970.201270 0.132971 FIRE: 5 10:56:06 -1970.212835 0.127160 FIRE: 6 10:56:06 -1970.224269 0.120335 FIRE: 7 10:56:06 -1970.235364 0.112243 FIRE: 8 10:56:06 -1970.247358 0.101509 FIRE: 9 10:56:06 -1970.260605 0.101959 FIRE: 10 10:56:06 -1970.275746 0.106758 FIRE: 11 10:56:07 -1970.293905 0.106724 FIRE: 12 10:56:07 -1970.316532 0.110427 FIRE: 13 10:56:07 -1970.345606 0.126724 FIRE: 14 10:56:07 -1970.381057 0.132375 FIRE: 15 10:56:07 -1970.417726 0.124898 FIRE: 16 10:56:07 -1970.446643 0.116743 FIRE: 17 10:56:07 -1970.464408 0.158139 FIRE: 18 10:56:07 -1970.470195 0.148812 FIRE: 19 10:56:07 -1970.480530 0.130915 FIRE: 20 10:56:07 -1970.493416 0.105953 FIRE: 21 10:56:07 -1970.506868 0.088730 FIRE: 22 10:56:07 -1970.519617 0.087270 FIRE: 23 10:56:07 -1970.531452 0.080870 FIRE: 24 10:56:07 -1970.542685 0.069068 FIRE: 25 10:56:07 -1970.554881 0.062103 FIRE: 26 10:56:07 -1970.568352 0.070879 FIRE: 27 10:56:07 -1970.583355 0.082160 FIRE: 28 10:56:07 -1970.600218 0.095361 FIRE: 29 10:56:07 -1970.619740 0.111866 FIRE: 30 10:56:07 -1970.644224 0.129194 FIRE: 31 10:56:07 -1970.677522 0.128752 FIRE: 32 10:56:07 -1970.719077 0.096208 FIRE: 33 10:56:07 -1970.761681 0.176798 FIRE: 34 10:56:07 -1970.809799 0.209302 FIRE: 35 10:56:07 -1970.874913 0.187015 FIRE: 36 10:56:07 -1970.950915 0.154962 FIRE: 37 10:56:07 -1971.030711 0.145253 FIRE: 38 10:56:07 -1971.104708 0.152351 FIRE: 39 10:56:07 -1971.169833 0.223967 FIRE: 40 10:56:07 -1971.232649 0.213858 FIRE: 41 10:56:07 -1971.287717 0.195771 FIRE: 42 10:56:07 -1971.319274 0.174750 FIRE: 43 10:56:07 -1971.361469 0.146793 FIRE: 44 10:56:07 -1971.395807 0.124673 FIRE: 45 10:56:07 -1971.419719 0.118658 FIRE: 46 10:56:07 -1971.440087 0.104504 FIRE: 47 10:56:07 -1971.459978 0.130788 FIRE: 48 10:56:07 -1971.487082 0.145299 FIRE: 49 10:56:07 -1971.528259 0.133344 FIRE: 50 10:56:07 -1971.581688 0.143513 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.269542 Iterations: 475 Function evaluations: 836 Current VFE: -25.269541635652786 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7755.930035052376 Current Relaxation Volume: 34.36157406260918 Current Cell: [[ 1.76233334e+01 0.00000000e+00 0.00000000e+00] [-9.23656921e+00 1.56794719e+01 0.00000000e+00] [-1.43394161e-01 2.35792522e-02 2.80681891e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 10:56:28 -1971.644418 0.155715 FIRE: 1 10:56:28 -1971.648936 0.156348 FIRE: 2 10:56:28 -1971.657626 0.157547 FIRE: 3 10:56:28 -1971.669909 0.159320 FIRE: 4 10:56:28 -1971.685165 0.168680 FIRE: 5 10:56:28 -1971.702968 0.182322 FIRE: 6 10:56:28 -1971.723266 0.201052 FIRE: 7 10:56:28 -1971.746438 0.225163 FIRE: 8 10:56:28 -1971.776297 0.257127 FIRE: 9 10:56:28 -1971.815731 0.294444 FIRE: 10 10:56:28 -1971.868376 0.325660 FIRE: 11 10:56:28 -1971.936827 0.321690 FIRE: 12 10:56:28 -1972.017027 0.261207 FIRE: 13 10:56:28 -1972.092223 0.302342 FIRE: 14 10:56:28 -1972.141441 0.250379 FIRE: 15 10:56:28 -1972.150010 0.352591 FIRE: 16 10:56:28 -1972.157281 0.337455 FIRE: 17 10:56:28 -1972.170516 0.307705 FIRE: 18 10:56:28 -1972.187424 0.264224 FIRE: 19 10:56:28 -1972.205290 0.208187 FIRE: 20 10:56:28 -1972.221616 0.141460 FIRE: 21 10:56:28 -1972.234718 0.097916 FIRE: 22 10:56:28 -1972.244174 0.099075 FIRE: 23 10:56:28 -1972.251260 0.097993 FIRE: 24 10:56:28 -1972.256890 0.130907 FIRE: 25 10:56:28 -1972.262365 0.162980 FIRE: 26 10:56:29 -1972.268715 0.170024 FIRE: 27 10:56:29 -1972.276175 0.148114 FIRE: 28 10:56:29 -1972.283994 0.093778 FIRE: 29 10:56:29 -1972.291439 0.106410 FIRE: 30 10:56:29 -1972.300522 0.126278 FIRE: 31 10:56:29 -1972.316536 0.108963 FIRE: 32 10:56:29 -1972.346289 0.135641 FIRE: 33 10:56:29 -1972.399408 0.168949 FIRE: 34 10:56:29 -1972.487704 0.261010 FIRE: 35 10:56:29 -1972.590112 0.322040 FIRE: 36 10:56:29 -1972.688610 0.270034 FIRE: 37 10:56:29 -1972.762524 0.232398 FIRE: 38 10:56:29 -1972.821106 0.265695 FIRE: 39 10:56:29 -1972.887224 0.244351 FIRE: 40 10:56:29 -1972.960741 0.265219 FIRE: 41 10:56:29 -1973.020771 0.214887 FIRE: 42 10:56:29 -1973.064174 0.233500 FIRE: 43 10:56:29 -1973.095746 0.242505 FIRE: 44 10:56:29 -1973.150878 0.138391 FIRE: 45 10:56:29 -1973.193510 0.126662 FIRE: 46 10:56:29 -1973.229657 0.156819 FIRE: 47 10:56:29 -1973.280930 0.179152 FIRE: 48 10:56:29 -1973.338109 0.161358 FIRE: 49 10:56:29 -1973.405396 0.203914 FIRE: 50 10:56:29 -1973.476177 0.150222 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -27.221624 Iterations: 507 Function evaluations: 886 Current VFE: -27.221623662920592 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7751.424145563395 Current Relaxation Volume: 38.867463551590845 Current Cell: [[17.53966389 0. 0. ] [-9.24826609 15.73590451 0. ] [-0.10497328 0.05198725 28.08461813]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 10:56:51 -1973.596500 0.176511 FIRE: 1 10:56:51 -1973.601248 0.172822 FIRE: 2 10:56:51 -1973.610205 0.165539 FIRE: 3 10:56:51 -1973.622413 0.154844 FIRE: 4 10:56:51 -1973.636695 0.140976 FIRE: 5 10:56:51 -1973.651896 0.124980 FIRE: 6 10:56:51 -1973.667069 0.119934 FIRE: 7 10:56:51 -1973.681568 0.112538 FIRE: 8 10:56:51 -1973.696363 0.106339 FIRE: 9 10:56:51 -1973.710775 0.099697 FIRE: 10 10:56:51 -1973.723798 0.081568 FIRE: 11 10:56:51 -1973.734112 0.056180 FIRE: 12 10:56:51 -1973.740590 0.067670 FIRE: 13 10:56:51 -1973.743544 0.096043 FIRE: 14 10:56:51 -1973.744412 0.092194 FIRE: 15 10:56:51 -1973.746062 0.084706 FIRE: 16 10:56:51 -1973.748332 0.073997 FIRE: 17 10:56:51 -1973.751019 0.060687 FIRE: 18 10:56:51 -1973.753905 0.053352 FIRE: 19 10:56:51 -1973.756795 0.056128 FIRE: 20 10:56:51 -1973.759556 0.059184 FIRE: 21 10:56:51 -1973.762388 0.062780 FIRE: 22 10:56:51 -1973.765256 0.066845 FIRE: 23 10:56:51 -1973.768224 0.071146 FIRE: 24 10:56:51 -1973.771500 0.075131 FIRE: 25 10:56:51 -1973.775448 0.077598 FIRE: 26 10:56:51 -1973.780523 0.076157 FIRE: 27 10:56:51 -1973.787035 0.066601 FIRE: 28 10:56:51 -1973.794690 0.043476 FIRE: 29 10:56:51 -1973.802274 0.036528 FIRE: 30 10:56:51 -1973.808638 0.060066 FIRE: 31 10:56:51 -1973.815270 0.106279 FIRE: 32 10:56:51 -1973.826647 0.117705 FIRE: 33 10:56:52 -1973.846951 0.095407 FIRE: 34 10:56:52 -1973.879701 0.135136 FIRE: 35 10:56:52 -1973.935156 0.184739 FIRE: 36 10:56:52 -1974.010063 0.225130 FIRE: 37 10:56:52 -1974.088621 0.215784 FIRE: 38 10:56:52 -1974.150176 0.177486 FIRE: 39 10:56:52 -1974.207247 0.283245 FIRE: 40 10:56:52 -1974.270954 0.288357 FIRE: 41 10:56:52 -1974.322875 0.192337 FIRE: 42 10:56:52 -1974.365242 0.229540 FIRE: 43 10:56:52 -1974.418361 0.220206 FIRE: 44 10:56:52 -1974.471880 0.188159 FIRE: 45 10:56:52 -1974.499870 0.220369 FIRE: 46 10:56:52 -1974.561656 0.113530 FIRE: 47 10:56:52 -1974.592663 0.178176 FIRE: 48 10:56:52 -1974.607286 0.125600 FIRE: 49 10:56:52 -1974.625811 0.118185 FIRE: 50 10:56:52 -1974.639732 0.107372 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -28.301167 Iterations: 501 Function evaluations: 860 Current VFE: -28.301166723995948 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7747.9097979056305 Current Relaxation Volume: 42.381811209354964 Current Cell: [[17.49247239 0. 0. ] [-9.26057577 15.75716166 0. ] [-0.09550049 0.04371542 28.10964546]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 10:57:13 -1974.676043 0.099653 FIRE: 1 10:57:13 -1974.677381 0.098946 FIRE: 2 10:57:13 -1974.679896 0.097613 FIRE: 3 10:57:13 -1974.683318 0.095823 FIRE: 4 10:57:13 -1974.687354 0.093843 FIRE: 5 10:57:13 -1974.691782 0.092045 FIRE: 6 10:57:13 -1974.696521 0.090887 FIRE: 7 10:57:13 -1974.701624 0.090858 FIRE: 8 10:57:13 -1974.707849 0.092593 FIRE: 9 10:57:13 -1974.715612 0.096857 FIRE: 10 10:57:13 -1974.725408 0.103925 FIRE: 11 10:57:13 -1974.737835 0.117756 FIRE: 12 10:57:13 -1974.753822 0.134639 FIRE: 13 10:57:13 -1974.774710 0.143738 FIRE: 14 10:57:13 -1974.801431 0.122393 FIRE: 15 10:57:13 -1974.832238 0.127463 FIRE: 16 10:57:13 -1974.863552 0.160985 FIRE: 17 10:57:14 -1974.900126 0.284853 FIRE: 18 10:57:14 -1974.956189 0.255937 FIRE: 19 10:57:14 -1975.024463 0.192724 FIRE: 20 10:57:14 -1975.081476 0.169172 FIRE: 21 10:57:14 -1975.134319 0.188132 FIRE: 22 10:57:14 -1975.201436 0.193118 FIRE: 23 10:57:14 -1975.292964 0.233573 FIRE: 24 10:57:14 -1975.399585 0.291087 FIRE: 25 10:57:14 -1975.505148 0.300524 FIRE: 26 10:57:14 -1975.601201 0.239276 FIRE: 27 10:57:14 -1975.677011 0.245251 FIRE: 28 10:57:14 -1975.733826 0.280212 FIRE: 29 10:57:14 -1975.779046 0.264881 FIRE: 30 10:57:14 -1975.823464 0.282214 FIRE: 31 10:57:14 -1975.884992 0.275163 FIRE: 32 10:57:14 -1975.947646 0.224893 FIRE: 33 10:57:14 -1975.984767 0.211658 FIRE: 34 10:57:14 -1976.061715 0.190811 FIRE: 35 10:57:14 -1976.095325 0.176864 FIRE: 36 10:57:14 -1976.113123 0.194261 FIRE: 37 10:57:14 -1976.137695 0.219715 FIRE: 38 10:57:14 -1976.163459 0.224828 FIRE: 39 10:57:14 -1976.194827 0.184637 FIRE: 40 10:57:14 -1976.227500 0.135834 FIRE: 41 10:57:14 -1976.249390 0.271890 FIRE: 42 10:57:14 -1976.263495 0.289623 FIRE: 43 10:57:14 -1976.291136 0.265942 FIRE: 44 10:57:14 -1976.363527 0.358865 FIRE: 45 10:57:14 -1976.484174 0.357807 FIRE: 46 10:57:14 -1976.577218 0.133389 FIRE: 47 10:57:14 -1976.605243 0.144436 FIRE: 48 10:57:14 -1976.618604 0.117780 FIRE: 49 10:57:14 -1976.637186 0.088636 FIRE: 50 10:57:14 -1976.652958 0.106320 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -30.351589 Iterations: 539 Function evaluations: 924 Current VFE: -30.351588662026188 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7743.319381353855 Current Relaxation Volume: 46.97222776113085 Current Cell: [[17.44977656 0. 0. ] [-9.32886939 15.78805152 0. ] [-0.1800657 0.04106506 28.10662941]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 10:57:37 -1976.726465 0.136823 FIRE: 1 10:57:37 -1976.728441 0.134838 FIRE: 2 10:57:37 -1976.732206 0.131313 FIRE: 3 10:57:37 -1976.737453 0.127152 FIRE: 4 10:57:37 -1976.743863 0.123696 FIRE: 5 10:57:37 -1976.751227 0.122588 FIRE: 6 10:57:37 -1976.759530 0.125491 FIRE: 7 10:57:37 -1976.768961 0.133697 FIRE: 8 10:57:37 -1976.781110 0.149715 FIRE: 9 10:57:37 -1976.797227 0.175525 FIRE: 10 10:57:37 -1976.819166 0.211271 FIRE: 11 10:57:37 -1976.849573 0.251260 FIRE: 12 10:57:37 -1976.891363 0.274263 FIRE: 13 10:57:37 -1976.943680 0.232268 FIRE: 14 10:57:37 -1976.992055 0.117469 FIRE: 15 10:57:37 -1977.014846 0.183291 FIRE: 16 10:57:37 -1977.017908 0.173444 FIRE: 17 10:57:37 -1977.023639 0.154249 FIRE: 18 10:57:37 -1977.031370 0.127542 FIRE: 19 10:57:37 -1977.040386 0.121675 FIRE: 20 10:57:37 -1977.050136 0.124966 FIRE: 21 10:57:37 -1977.060419 0.128692 FIRE: 22 10:57:37 -1977.071417 0.135617 FIRE: 23 10:57:37 -1977.084926 0.149327 FIRE: 24 10:57:37 -1977.102167 0.165636 FIRE: 25 10:57:37 -1977.124540 0.181189 FIRE: 26 10:57:37 -1977.153092 0.187396 FIRE: 27 10:57:37 -1977.187620 0.169784 FIRE: 28 10:57:37 -1977.225985 0.128192 FIRE: 29 10:57:37 -1977.267978 0.146559 FIRE: 30 10:57:37 -1977.318952 0.155695 FIRE: 31 10:57:37 -1977.377448 0.150149 FIRE: 32 10:57:37 -1977.426032 0.176572 FIRE: 33 10:57:37 -1977.472014 0.186246 FIRE: 34 10:57:37 -1977.537741 0.259328 FIRE: 35 10:57:37 -1977.631319 0.308459 FIRE: 36 10:57:37 -1977.744663 0.308482 FIRE: 37 10:57:37 -1977.859124 0.311925 FIRE: 38 10:57:38 -1977.955081 0.223874 FIRE: 39 10:57:38 -1978.025100 0.293437 FIRE: 40 10:57:38 -1978.086918 0.242833 FIRE: 41 10:57:38 -1978.159890 0.293261 FIRE: 42 10:57:38 -1978.244778 0.270650 FIRE: 43 10:57:38 -1978.341133 0.271415 FIRE: 44 10:57:38 -1978.450651 0.259343 FIRE: 45 10:57:38 -1978.563420 0.239849 FIRE: 46 10:57:38 -1978.660152 0.188281 FIRE: 47 10:57:38 -1978.739229 0.239455 FIRE: 48 10:57:38 -1978.817996 0.281691 FIRE: 49 10:57:38 -1978.908496 0.269090 FIRE: 50 10:57:38 -1979.005667 0.276071 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.846576 Iterations: 503 Function evaluations: 863 Current VFE: -32.84657600950095 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7736.211619780092 Current Relaxation Volume: 54.07998933489307 Current Cell: [[17.35768411 0. 0. ] [-9.41625204 15.86111997 0. ] [-0.21540999 0.03740519 28.09976646]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 10:57:58 -1979.221452 0.294537 FIRE: 1 10:57:58 -1979.234935 0.292556 FIRE: 2 10:57:59 -1979.260576 0.288391 FIRE: 3 10:57:59 -1979.296010 0.281412 FIRE: 4 10:57:59 -1979.338330 0.271991 FIRE: 5 10:57:59 -1979.384618 0.263425 FIRE: 6 10:57:59 -1979.432308 0.244601 FIRE: 7 10:57:59 -1979.479318 0.215997 FIRE: 8 10:57:59 -1979.528618 0.211753 FIRE: 9 10:57:59 -1979.578294 0.205052 FIRE: 10 10:57:59 -1979.628287 0.205633 FIRE: 11 10:57:59 -1979.683928 0.227182 FIRE: 12 10:57:59 -1979.756410 0.242960 FIRE: 13 10:57:59 -1979.854976 0.326730 FIRE: 14 10:57:59 -1979.970388 0.411613 FIRE: 15 10:57:59 -1980.075433 0.379847 FIRE: 16 10:57:59 -1980.164250 0.220839 FIRE: 17 10:57:59 -1980.234100 0.204868 FIRE: 18 10:57:59 -1980.307338 0.221216 FIRE: 19 10:57:59 -1980.404658 0.292042 FIRE: 20 10:57:59 -1980.530748 0.353104 FIRE: 21 10:57:59 -1980.677368 0.353692 FIRE: 22 10:57:59 -1980.835816 0.391613 FIRE: 23 10:57:59 -1981.004043 0.355317 FIRE: 24 10:57:59 -1981.170546 0.312954 FIRE: 25 10:57:59 -1981.314671 0.300956 FIRE: 26 10:57:59 -1981.431410 0.285088 FIRE: 27 10:57:59 -1981.537774 0.342924 FIRE: 28 10:57:59 -1981.658893 0.372640 FIRE: 29 10:57:59 -1981.801100 0.312690 FIRE: 30 10:57:59 -1981.942267 0.326589 FIRE: 31 10:57:59 -1982.060009 0.321617 FIRE: 32 10:57:59 -1982.149414 0.289518 FIRE: 33 10:57:59 -1982.209554 0.298553 FIRE: 34 10:57:59 -1982.246571 0.294861 FIRE: 35 10:57:59 -1982.275054 0.258190 FIRE: 36 10:57:59 -1982.420695 0.250718 FIRE: 37 10:57:59 -1982.482604 0.164405 FIRE: 38 10:57:59 -1982.505681 0.187800 FIRE: 39 10:57:59 -1982.527632 0.145993 FIRE: 40 10:57:59 -1982.557388 0.167502 FIRE: 41 10:57:59 -1982.586831 0.206639 FIRE: 42 10:57:59 -1982.625554 0.219813 FIRE: 43 10:57:59 -1982.689554 0.294043 FIRE: 44 10:57:59 -1982.791063 0.430596 FIRE: 45 10:57:59 -1982.945342 0.515151 FIRE: 46 10:57:59 -1983.113558 0.457176 FIRE: 47 10:58:00 -1983.257873 0.287604 FIRE: 48 10:58:00 -1983.356242 0.325076 FIRE: 49 10:58:00 -1983.414886 0.318620 FIRE: 50 10:58:00 -1983.462891 0.283869 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -37.414343 Iterations: 653 Function evaluations: 1080 Current VFE: -37.414342868729136 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7727.689984722916 Current Relaxation Volume: 62.601624392069425 Current Cell: [[17.2454187 0. 0. ] [-9.45328072 15.9639243 0. ] [-0.37999381 -0.0638042 28.06960416]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 10:58:25 -1983.789219 0.298278 FIRE: 1 10:58:25 -1983.798924 0.297600 FIRE: 2 10:58:25 -1983.817176 0.296046 FIRE: 3 10:58:25 -1983.841917 0.293101 FIRE: 4 10:58:25 -1983.870631 0.287741 FIRE: 5 10:58:25 -1983.900870 0.278276 FIRE: 6 10:58:25 -1983.930703 0.262382 FIRE: 7 10:58:25 -1983.958977 0.237636 FIRE: 8 10:58:25 -1983.987939 0.263186 FIRE: 9 10:58:25 -1984.017282 0.285335 FIRE: 10 10:58:25 -1984.046968 0.280654 FIRE: 11 10:58:25 -1984.076688 0.233479 FIRE: 12 10:58:25 -1984.106536 0.206028 FIRE: 13 10:58:25 -1984.141553 0.279902 FIRE: 14 10:58:25 -1984.196816 0.378489 FIRE: 15 10:58:25 -1984.301026 0.506540 FIRE: 16 10:58:25 -1984.472897 0.575440 FIRE: 17 10:58:25 -1984.660566 0.494144 FIRE: 18 10:58:25 -1984.807370 0.324561 FIRE: 19 10:58:25 -1984.891474 0.389043 FIRE: 20 10:58:25 -1984.928671 0.483255 FIRE: 21 10:58:25 -1984.953344 0.401002 FIRE: 22 10:58:25 -1984.990432 0.256890 FIRE: 23 10:58:25 -1985.024108 0.141404 FIRE: 24 10:58:25 -1985.045265 0.108320 FIRE: 25 10:58:25 -1985.055382 0.203550 FIRE: 26 10:58:25 -1985.060774 0.245320 FIRE: 27 10:58:25 -1985.062374 0.235216 FIRE: 28 10:58:25 -1985.065369 0.215529 FIRE: 29 10:58:25 -1985.069387 0.187304 FIRE: 30 10:58:25 -1985.073950 0.152095 FIRE: 31 10:58:25 -1985.078568 0.111958 FIRE: 32 10:58:25 -1985.082830 0.069525 FIRE: 33 10:58:25 -1985.086491 0.067574 FIRE: 34 10:58:26 -1985.089820 0.073371 FIRE: 35 10:58:26 -1985.092927 0.079511 FIRE: 36 10:58:26 -1985.096289 0.085667 FIRE: 37 10:58:26 -1985.100673 0.095151 FIRE: 38 10:58:26 -1985.106927 0.098517 FIRE: 39 10:58:26 -1985.115751 0.107597 FIRE: 40 10:58:26 -1985.127483 0.115441 FIRE: 41 10:58:26 -1985.141673 0.109759 FIRE: 42 10:58:26 -1985.155981 0.076334 FIRE: 43 10:58:26 -1985.165360 0.073089 FIRE: 44 10:58:26 -1985.168024 0.120470 FIRE: 45 10:58:26 -1985.169416 0.113696 FIRE: 46 10:58:26 -1985.171941 0.100583 FIRE: 47 10:58:26 -1985.175168 0.082043 FIRE: 48 10:58:26 -1985.178650 0.068803 FIRE: 49 10:58:26 -1985.182097 0.070994 FIRE: 50 10:58:26 -1985.185507 0.083295 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.851057 Iterations: 440 Function evaluations: 795 Current VFE: -38.85105699773544 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7725.024750842923 Current Relaxation Volume: 65.26685827206256 Current Cell: [[17.21513429 0. 0. ] [-9.48974614 15.99749081 0. ] [-0.46196382 -0.05021726 28.05030549]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 10:58:44 -1985.225933 0.083456 FIRE: 1 10:58:44 -1985.226610 0.083143 FIRE: 2 10:58:44 -1985.227928 0.082634 FIRE: 3 10:58:44 -1985.229831 0.082176 FIRE: 4 10:58:44 -1985.232266 0.086507 FIRE: 5 10:58:44 -1985.235215 0.093884 FIRE: 6 10:58:44 -1985.238720 0.103171 FIRE: 7 10:58:44 -1985.242902 0.114594 FIRE: 8 10:58:44 -1985.248563 0.130075 FIRE: 9 10:58:44 -1985.256541 0.151137 FIRE: 10 10:58:44 -1985.268302 0.179606 FIRE: 11 10:58:44 -1985.286474 0.217364 FIRE: 12 10:58:44 -1985.315717 0.260744 FIRE: 13 10:58:44 -1985.363454 0.292628 FIRE: 14 10:58:44 -1985.437997 0.348952 FIRE: 15 10:58:44 -1985.538938 0.345087 FIRE: 16 10:58:44 -1985.641159 0.315822 FIRE: 17 10:58:44 -1985.707271 0.288889 FIRE: 18 10:58:44 -1985.755345 0.318506 FIRE: 19 10:58:44 -1985.796215 0.324435 FIRE: 20 10:58:44 -1985.811762 0.313697 FIRE: 21 10:58:45 -1985.830228 0.276300 FIRE: 22 10:58:45 -1985.859675 0.211256 FIRE: 23 10:58:45 -1985.890171 0.136606 FIRE: 24 10:58:45 -1985.915607 0.135152 FIRE: 25 10:58:45 -1985.936385 0.127288 FIRE: 26 10:58:45 -1985.956550 0.131347 FIRE: 27 10:58:45 -1985.979262 0.129525 FIRE: 28 10:58:45 -1986.008151 0.135414 FIRE: 29 10:58:45 -1986.042196 0.138491 FIRE: 30 10:58:45 -1986.079417 0.189541 FIRE: 31 10:58:45 -1986.122225 0.256548 FIRE: 32 10:58:45 -1986.179972 0.260205 FIRE: 33 10:58:45 -1986.245545 0.220325 FIRE: 34 10:58:45 -1986.299814 0.199817 FIRE: 35 10:58:45 -1986.348610 0.328437 FIRE: 36 10:58:45 -1986.412139 0.262249 FIRE: 37 10:58:45 -1986.494177 0.412718 FIRE: 38 10:58:45 -1986.611596 0.427438 FIRE: 39 10:58:45 -1986.744150 0.278072 FIRE: 40 10:58:45 -1986.854576 0.297981 FIRE: 41 10:58:45 -1986.936224 0.302369 FIRE: 42 10:58:45 -1986.985225 0.336328 FIRE: 43 10:58:45 -1987.005439 0.277991 FIRE: 44 10:58:45 -1987.091102 0.169638 FIRE: 45 10:58:45 -1987.138910 0.149041 FIRE: 46 10:58:45 -1987.148678 0.115401 FIRE: 47 10:58:45 -1987.162006 0.085625 FIRE: 48 10:58:45 -1987.173123 0.077329 FIRE: 49 10:58:45 -1987.182621 0.106278 FIRE: 50 10:58:45 -1987.194899 0.118131 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.932602 Iterations: 446 Function evaluations: 775 Current VFE: -40.93260175489672 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7719.744881704759 Current Relaxation Volume: 70.5467274102266 Current Cell: [[17.16279789 0. 0. ] [-9.36409679 16.04772803 0. ] [-0.54314851 -0.08915633 28.02859347]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax FIRE: 0 10:59:03 -1987.307478 0.117356 FIRE: 1 10:59:03 -1987.309591 0.115007 FIRE: 2 10:59:03 -1987.313583 0.110651 FIRE: 3 10:59:03 -1987.319067 0.104954 FIRE: 4 10:59:03 -1987.325641 0.099709 FIRE: 5 10:59:03 -1987.333051 0.101518 FIRE: 6 10:59:03 -1987.341303 0.105114 FIRE: 7 10:59:03 -1987.350689 0.113561 FIRE: 8 10:59:03 -1987.362997 0.127161 FIRE: 9 10:59:03 -1987.379810 0.143374 FIRE: 10 10:59:03 -1987.403373 0.160914 FIRE: 11 10:59:03 -1987.436727 0.183165 FIRE: 12 10:59:03 -1987.483785 0.218386 FIRE: 13 10:59:03 -1987.549112 0.256690 FIRE: 14 10:59:03 -1987.636844 0.283735 FIRE: 15 10:59:03 -1987.747970 0.274788 FIRE: 16 10:59:03 -1987.859765 0.261817 FIRE: 17 10:59:03 -1987.958106 0.298596 FIRE: 18 10:59:03 -1988.037430 0.297755 FIRE: 19 10:59:03 -1988.105257 0.333851 FIRE: 20 10:59:03 -1988.173578 0.322289 FIRE: 21 10:59:03 -1988.248766 0.290123 FIRE: 22 10:59:03 -1988.322192 0.275080 FIRE: 23 10:59:03 -1988.369852 0.240941 FIRE: 24 10:59:03 -1988.395637 0.321534 FIRE: 25 10:59:03 -1988.434256 0.240127 FIRE: 26 10:59:03 -1988.480522 0.151615 FIRE: 27 10:59:03 -1988.514229 0.145984 FIRE: 28 10:59:03 -1988.543659 0.167713 FIRE: 29 10:59:03 -1988.580601 0.182545 FIRE: 30 10:59:03 -1988.622054 0.208363 FIRE: 31 10:59:03 -1988.655922 0.175580 FIRE: 32 10:59:03 -1988.674508 0.143309 FIRE: 33 10:59:03 -1988.678777 0.134853 FIRE: 34 10:59:03 -1988.686166 0.118429 FIRE: 35 10:59:03 -1988.694828 0.095087 FIRE: 36 10:59:04 -1988.702931 0.066586 FIRE: 37 10:59:04 -1988.709338 0.068055 FIRE: 38 10:59:04 -1988.713894 0.060942 FIRE: 39 10:59:04 -1988.717088 0.060651 FIRE: 40 10:59:04 -1988.719624 0.070716 FIRE: 41 10:59:04 -1988.721427 0.066092 FIRE: 42 10:59:04 -1988.722332 0.050686 FIRE: 43 10:59:04 -1988.722595 0.049312 FIRE: 44 10:59:04 -1988.723091 0.046618 FIRE: 45 10:59:04 -1988.723769 0.042712 FIRE: 46 10:59:04 -1988.724560 0.037752 FIRE: 47 10:59:04 -1988.725392 0.031941 FIRE: 48 10:59:04 -1988.726199 0.025526 FIRE: 49 10:59:04 -1988.726930 0.018800 FIRE: 50 10:59:04 -1988.727614 0.015060 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.417048 Iterations: 456 Function evaluations: 787 Current VFE: -42.41704824682165 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7716.684672168141 Current Relaxation Volume: 73.60693694684414 Current Cell: [[17.14573023 0. 0. ] [-9.26230141 16.07930561 0. ] [-0.48668774 -0.03019798 27.99029515]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax FIRE: 0 10:59:22 -1988.791925 0.024284 FIRE: 1 10:59:22 -1988.792391 0.023599 FIRE: 2 10:59:22 -1988.793262 0.022269 FIRE: 3 10:59:22 -1988.794425 0.020374 FIRE: 4 10:59:22 -1988.795746 0.018026 FIRE: 5 10:59:22 -1988.797097 0.015373 FIRE: 6 10:59:22 -1988.798382 0.014326 FIRE: 7 10:59:22 -1988.799556 0.016082 FIRE: 8 10:59:22 -1988.800717 0.015978 FIRE: 9 10:59:22 -1988.801843 0.013015 FIRE: 10 10:59:22 -1988.802902 0.009992 FIRE: 11 10:59:22 -1988.803833 0.009504 FIRE: 12 10:59:22 -1988.804593 0.009767 FIRE: 13 10:59:22 -1988.805238 0.011321 FIRE: 14 10:59:22 -1988.805877 0.008275 FIRE: 15 10:59:22 -1988.806497 0.008034 FIRE: 16 10:59:22 -1988.806943 0.007105 FIRE: 17 10:59:22 -1988.807186 0.008062 FIRE: 18 10:59:22 -1988.807263 0.007587 FIRE: 19 10:59:22 -1988.807401 0.006695 FIRE: 20 10:59:22 -1988.807572 0.005503 FIRE: 21 10:59:22 -1988.807748 0.004191 FIRE: 22 10:59:22 -1988.807913 0.003517 FIRE: 23 10:59:22 -1988.808062 0.003217 FIRE: 24 10:59:22 -1988.808197 0.003028 FIRE: 25 10:59:22 -1988.808329 0.002572 FIRE: 26 10:59:22 -1988.808445 0.002246 FIRE: 27 10:59:22 -1988.808528 0.002414 FIRE: 28 10:59:22 -1988.808580 0.002348 FIRE: 29 10:59:22 -1988.808619 0.002652 FIRE: 30 10:59:22 -1988.808651 0.003100 FIRE: 31 10:59:22 -1988.808658 0.003039 FIRE: 32 10:59:22 -1988.808672 0.002920 FIRE: 33 10:59:22 -1988.808691 0.002749 FIRE: 34 10:59:22 -1988.808714 0.002536 FIRE: 35 10:59:22 -1988.808739 0.002298 FIRE: 36 10:59:22 -1988.808765 0.002075 FIRE: 37 10:59:22 -1988.808790 0.001833 FIRE: 38 10:59:22 -1988.808818 0.001554 FIRE: 39 10:59:22 -1988.808845 0.001243 FIRE: 40 10:59:23 -1988.808870 0.001020 FIRE: 41 10:59:23 -1988.808893 0.000819 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.436809 Iterations: 324 Function evaluations: 601 Current VFE: -42.436808945459006 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7716.623387452044 Current Relaxation Volume: 73.6682216629415 Current Cell: [[17.14484699 0. 0. ] [-9.24220465 16.08644675 0. ] [-0.47580066 -0.02971129 27.97908873]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax FIRE: 0 10:59:36 -1988.811685 0.005474 FIRE: 1 10:59:36 -1988.811705 0.005218 FIRE: 2 10:59:36 -1988.811741 0.004727 FIRE: 3 10:59:36 -1988.811791 0.004301 FIRE: 4 10:59:36 -1988.811847 0.004130 FIRE: 5 10:59:36 -1988.811906 0.003961 FIRE: 6 10:59:36 -1988.811963 0.003798 FIRE: 7 10:59:36 -1988.812016 0.003627 FIRE: 8 10:59:36 -1988.812070 0.003409 FIRE: 9 10:59:36 -1988.812124 0.003121 FIRE: 10 10:59:36 -1988.812177 0.002776 FIRE: 11 10:59:36 -1988.812226 0.002439 FIRE: 12 10:59:36 -1988.812269 0.002173 FIRE: 13 10:59:36 -1988.812307 0.001909 FIRE: 14 10:59:36 -1988.812344 0.001561 FIRE: 15 10:59:36 -1988.812379 0.001534 FIRE: 16 10:59:36 -1988.812403 0.001316 FIRE: 17 10:59:36 -1988.812415 0.001513 FIRE: 18 10:59:36 -1988.812419 0.001424 FIRE: 19 10:59:36 -1988.812425 0.001257 FIRE: 20 10:59:37 -1988.812432 0.001072 FIRE: 21 10:59:37 -1988.812440 0.000966 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.437746 Iterations: 337 Function evaluations: 608 Current VFE: -42.43774649399984 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7716.609664563191 Current Relaxation Volume: 73.68194455179491 Current Cell: [[17.1446621 0. 0. ] [-9.23695212 16.08814601 0. ] [-0.47260391 -0.03018452 27.97638547]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax FIRE: 0 10:59:50 -1988.812623 0.001499 FIRE: 1 10:59:50 -1988.812624 0.001423 FIRE: 2 10:59:50 -1988.812628 0.001279 FIRE: 3 10:59:50 -1988.812632 0.001075 FIRE: 4 10:59:50 -1988.812636 0.000865 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.437760 Iterations: 225 Function evaluations: 450 Current VFE: -42.43776008644318 Energy of Supercell: -1950.8908272923713 Unrelaxed Cell Volume: 7790.2916091149855 Current Relaxed Cell Volume: 7716.610241988807 Current Relaxation Volume: 73.68136712617888 Current Cell: [[17.14465842 0. 0. ] [-9.23673925 16.08816055 0. ] [-0.47253765 -0.03020688 27.97636828]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax FIRE: 0 11:00:00 -1988.812636 0.000888 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.437760 Iterations: 240 Function evaluations: 463 Step Time Energy fmax FIRE: 0 11:00:11 -1988.812636 0.000888 FIRE: 1 11:00:11 -1988.812637 0.000867 FIRE: 2 11:00:11 -1988.812639 0.000826 FIRE: 3 11:00:11 -1988.812641 0.000775 FIRE: 4 11:00:11 -1988.812644 0.000725 FIRE: 5 11:00:11 -1988.812647 0.000668 FIRE: 6 11:00:11 -1988.812650 0.000606 FIRE: 7 11:00:11 -1988.812652 0.000540 FIRE: 8 11:00:11 -1988.812655 0.000466 FIRE: 9 11:00:11 -1988.812658 0.000450 FIRE: 10 11:00:11 -1988.812661 0.000434 FIRE: 11 11:00:11 -1988.812664 0.000476 FIRE: 12 11:00:11 -1988.812668 0.000485 FIRE: 13 11:00:11 -1988.812672 0.000452 FIRE: 14 11:00:11 -1988.812677 0.000376 FIRE: 15 11:00:11 -1988.812683 0.000300 FIRE: 16 11:00:11 -1988.812688 0.000343 FIRE: 17 11:00:11 -1988.812693 0.000343 FIRE: 18 11:00:11 -1988.812697 0.000323 FIRE: 19 11:00:11 -1988.812701 0.000276 FIRE: 20 11:00:11 -1988.812704 0.000214 Optimization terminated successfully. Current function value: -42.437832 Iterations: 287 Function evaluations: 594 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -42.437831788091444 Vacancy Formation Energy (unrelaxed): 1.6439053826622967 Unrelaxed Cell Volume: 7790.2916091149855 Relaxed Cell Volume: 7716.610241988807 Relaxation Volume: 73.68136712617888 Relaxed Cell Vector: [17.144584627658997, -9.236516942220517, 16.088584667628428, -0.47270717319211686, -0.03062307817251969, 27.975751540079788] Unrelaxed Cell Vector: [17.660903014987735, -8.830451507493867, 15.294790664752563, 0.0, 0.0, 28.840133855667297] Relaxed Cell: [[17.14458463 0. 0. ] [-9.23651694 16.08858467 0. ] [-0.47270717 -0.03062308 27.97575154]] Unrelaxed Cell: [[17.66090301 0. 0. ] [-8.83045151 15.29479066 0. ] [ 0. 0. 28.84013386]] Supercell Size: 7 Unrelaxed Cell: [[ 20.60438685 0. 0. ] [-10.30219343 17.84392244 0. ] [ 0. 0. 33.64682283]] Unrelaxed Cell Vector: [20.604386850819026, -10.302193425409513, 17.843922442211323, 0.0, 0.0, 33.64682283161184] Unrelaxed Cell Energy: -3097.9423785245044 Energy of Unrelaxed Cell With Vacancy: -3097.9423785245044 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:00:25 -3091.782522 0.167091 FIRE: 1 11:00:25 -3091.787073 0.160716 FIRE: 2 11:00:25 -3091.795521 0.148174 FIRE: 3 11:00:25 -3091.806702 0.129926 FIRE: 4 11:00:25 -3091.819201 0.106776 FIRE: 5 11:00:25 -3091.831691 0.080035 FIRE: 6 11:00:25 -3091.843268 0.062190 FIRE: 7 11:00:25 -3091.853681 0.055350 FIRE: 8 11:00:25 -3091.864295 0.047246 FIRE: 9 11:00:25 -3091.875937 0.044472 FIRE: 10 11:00:25 -3091.889903 0.047566 FIRE: 11 11:00:25 -3091.907633 0.053296 FIRE: 12 11:00:25 -3091.930709 0.066339 FIRE: 13 11:00:25 -3091.961668 0.075596 FIRE: 14 11:00:25 -3092.005789 0.077241 FIRE: 15 11:00:25 -3092.073718 0.088328 FIRE: 16 11:00:25 -3092.186735 0.112677 FIRE: 17 11:00:25 -3092.351465 0.134554 FIRE: 18 11:00:25 -3092.567430 0.148487 FIRE: 19 11:00:25 -3092.839005 0.154900 FIRE: 20 11:00:25 -3093.164933 0.162748 FIRE: 21 11:00:25 -3093.540721 0.183688 FIRE: 22 11:00:25 -3093.960413 0.202714 FIRE: 23 11:00:25 -3094.417419 0.219954 FIRE: 24 11:00:25 -3094.904797 0.234643 FIRE: 25 11:00:25 -3095.415432 0.243759 FIRE: 26 11:00:25 -3095.942180 0.246525 FIRE: 27 11:00:25 -3096.478045 0.242625 FIRE: 28 11:00:25 -3097.016454 0.232431 FIRE: 29 11:00:25 -3097.551514 0.216925 FIRE: 30 11:00:25 -3098.078130 0.206485 FIRE: 31 11:00:26 -3098.591979 0.214767 FIRE: 32 11:00:26 -3099.088905 0.218218 FIRE: 33 11:00:26 -3099.565252 0.216189 FIRE: 34 11:00:26 -3100.017981 0.208366 FIRE: 35 11:00:26 -3100.444808 0.228935 FIRE: 36 11:00:26 -3100.844481 0.256765 FIRE: 37 11:00:26 -3101.217199 0.289490 FIRE: 38 11:00:26 -3101.565128 0.327518 FIRE: 39 11:00:26 -3101.892831 0.370594 FIRE: 40 11:00:26 -3102.207340 0.417053 FIRE: 41 11:00:26 -3102.517548 0.462773 FIRE: 42 11:00:26 -3102.832614 0.500202 FIRE: 43 11:00:26 -3103.159474 0.518390 FIRE: 44 11:00:26 -3103.500194 0.505287 FIRE: 45 11:00:26 -3103.850486 0.452371 FIRE: 46 11:00:26 -3104.200950 0.359688 FIRE: 47 11:00:26 -3104.540444 0.335533 FIRE: 48 11:00:26 -3104.858553 0.314479 FIRE: 49 11:00:26 -3105.147346 0.290911 FIRE: 50 11:00:26 -3105.402785 0.302857 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.364626 Iterations: 198 Function evaluations: 427 Current VFE: -12.364625766971585 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12364.149104954917 Current Relaxation Volume: 6.545441000826031 Current Cell: [[ 2.06846553e+01 0.00000000e+00 0.00000000e+00] [-1.03423280e+01 1.79134368e+01 0.00000000e+00] [-5.42659337e-06 1.11035162e-04 3.33685265e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:00:40 -3105.791053 0.333926 FIRE: 1 11:00:41 -3105.867978 0.326648 FIRE: 2 11:00:41 -3106.014489 0.312417 FIRE: 3 11:00:41 -3106.217633 0.299753 FIRE: 4 11:00:41 -3106.463074 0.297116 FIRE: 5 11:00:41 -3106.736221 0.293393 FIRE: 6 11:00:41 -3107.022714 0.292733 FIRE: 7 11:00:41 -3107.311364 0.286009 FIRE: 8 11:00:41 -3107.620873 0.264629 FIRE: 9 11:00:41 -3107.886951 0.244628 FIRE: 10 11:00:41 -3108.108607 0.219351 FIRE: 11 11:00:41 -3108.285748 0.198635 FIRE: 12 11:00:41 -3108.422746 0.224774 FIRE: 13 11:00:41 -3108.533083 0.227343 FIRE: 14 11:00:41 -3108.638682 0.211491 FIRE: 15 11:00:41 -3108.760801 0.270925 FIRE: 16 11:00:41 -3108.907755 0.285155 FIRE: 17 11:00:41 -3109.076860 0.240832 FIRE: 18 11:00:41 -3109.256437 0.200766 FIRE: 19 11:00:41 -3109.437224 0.211873 FIRE: 20 11:00:41 -3109.617477 0.224051 FIRE: 21 11:00:41 -3109.802605 0.269281 FIRE: 22 11:00:41 -3110.005220 0.322370 FIRE: 23 11:00:41 -3110.239691 0.381866 FIRE: 24 11:00:41 -3110.510118 0.441738 FIRE: 25 11:00:41 -3110.807358 0.490579 FIRE: 26 11:00:41 -3111.117370 0.512155 FIRE: 27 11:00:41 -3111.427849 0.488488 FIRE: 28 11:00:41 -3111.727139 0.407461 FIRE: 29 11:00:41 -3112.001736 0.272526 FIRE: 30 11:00:41 -3112.237922 0.240835 FIRE: 31 11:00:41 -3112.426396 0.224537 FIRE: 32 11:00:42 -3112.565761 0.197882 FIRE: 33 11:00:42 -3112.664660 0.255936 FIRE: 34 11:00:42 -3112.738970 0.278614 FIRE: 35 11:00:42 -3112.805602 0.258851 FIRE: 36 11:00:42 -3112.873060 0.217047 FIRE: 37 11:00:42 -3112.936827 0.228525 FIRE: 38 11:00:42 -3112.988758 0.247081 FIRE: 39 11:00:42 -3113.027552 0.266638 FIRE: 40 11:00:42 -3113.268776 0.216890 FIRE: 41 11:00:42 -3113.409983 0.172622 FIRE: 42 11:00:42 -3113.498199 0.135430 FIRE: 43 11:00:42 -3113.555126 0.161053 FIRE: 44 11:00:42 -3113.584508 0.107169 FIRE: 45 11:00:42 -3113.609163 0.086161 FIRE: 46 11:00:42 -3113.638288 0.080185 FIRE: 47 11:00:42 -3113.657057 0.094577 FIRE: 48 11:00:42 -3113.666517 0.101976 FIRE: 49 11:00:42 -3113.672109 0.084869 FIRE: 50 11:00:42 -3113.674364 0.081384 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -20.960751 Iterations: 193 Function evaluations: 415 Current VFE: -20.960751200349478 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12352.121498413799 Current Relaxation Volume: 18.573047541944106 Current Cell: [[ 2.07890849e+01 0.00000000e+00 0.00000000e+00] [-1.03954119e+01 1.80034684e+01 0.00000000e+00] [-5.56247309e-06 1.14311848e-04 3.30027402e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:00:56 -3114.387179 0.100326 FIRE: 1 11:00:56 -3114.394588 0.096337 FIRE: 2 11:00:56 -3114.407902 0.091303 FIRE: 3 11:00:56 -3114.424602 0.084371 FIRE: 4 11:00:56 -3114.441978 0.075467 FIRE: 5 11:00:56 -3114.457974 0.071671 FIRE: 6 11:00:56 -3114.471727 0.073005 FIRE: 7 11:00:56 -3114.483476 0.072616 FIRE: 8 11:00:56 -3114.494985 0.070175 FIRE: 9 11:00:56 -3114.506767 0.065790 FIRE: 10 11:00:56 -3114.519788 0.075973 FIRE: 11 11:00:56 -3114.536578 0.093265 FIRE: 12 11:00:56 -3114.562156 0.115940 FIRE: 13 11:00:57 -3114.603862 0.146223 FIRE: 14 11:00:57 -3114.672751 0.188586 FIRE: 15 11:00:57 -3114.791636 0.243822 FIRE: 16 11:00:57 -3114.984992 0.287801 FIRE: 17 11:00:57 -3115.221116 0.304359 FIRE: 18 11:00:57 -3115.477988 0.287768 FIRE: 19 11:00:57 -3115.728443 0.278300 FIRE: 20 11:00:57 -3115.951537 0.238859 FIRE: 21 11:00:57 -3116.140071 0.232884 FIRE: 22 11:00:57 -3116.300725 0.198435 FIRE: 23 11:00:57 -3116.443064 0.175284 FIRE: 24 11:00:57 -3116.574588 0.199210 FIRE: 25 11:00:57 -3116.701755 0.207624 FIRE: 26 11:00:57 -3116.830336 0.193755 FIRE: 27 11:00:57 -3116.964761 0.207164 FIRE: 28 11:00:57 -3117.107101 0.233012 FIRE: 29 11:00:57 -3117.257491 0.242428 FIRE: 30 11:00:57 -3117.413055 0.248337 FIRE: 31 11:00:57 -3117.569952 0.242645 FIRE: 32 11:00:57 -3117.723656 0.210121 FIRE: 33 11:00:57 -3117.873759 0.167447 FIRE: 34 11:00:57 -3118.023195 0.184385 FIRE: 35 11:00:57 -3118.174919 0.195635 FIRE: 36 11:00:57 -3118.329937 0.224016 FIRE: 37 11:00:57 -3118.488160 0.228085 FIRE: 38 11:00:57 -3118.649310 0.250836 FIRE: 39 11:00:57 -3118.812677 0.262353 FIRE: 40 11:00:57 -3118.977113 0.244997 FIRE: 41 11:00:57 -3119.140899 0.228863 FIRE: 42 11:00:57 -3119.303369 0.242863 FIRE: 43 11:00:57 -3119.465776 0.252887 FIRE: 44 11:00:57 -3119.630258 0.263981 FIRE: 45 11:00:58 -3119.798433 0.273317 FIRE: 46 11:00:58 -3119.970271 0.305145 FIRE: 47 11:00:58 -3120.142590 0.325015 FIRE: 48 11:00:58 -3120.309841 0.349903 FIRE: 49 11:00:58 -3120.465450 0.324207 FIRE: 50 11:00:58 -3120.605243 0.306432 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -27.374080 Iterations: 558 Function evaluations: 966 Current VFE: -27.374080464848248 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12349.260055847202 Current Relaxation Volume: 21.434490108540558 Current Cell: [[ 2.08720453e+01 0.00000000e+00 0.00000000e+00] [-1.04932750e+01 1.80155131e+01 0.00000000e+00] [-1.49368407e-03 -6.72793810e-02 3.28419771e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 11:01:30 -3120.800508 0.331872 FIRE: 1 11:01:30 -3120.830798 0.304455 FIRE: 2 11:01:30 -3120.887862 0.268006 FIRE: 3 11:01:30 -3120.965565 0.230023 FIRE: 4 11:01:30 -3121.056752 0.198224 FIRE: 5 11:01:30 -3121.155010 0.207493 FIRE: 6 11:01:30 -3121.256109 0.218674 FIRE: 7 11:01:30 -3121.358495 0.231290 FIRE: 8 11:01:30 -3121.473827 0.245466 FIRE: 9 11:01:30 -3121.605556 0.257898 FIRE: 10 11:01:30 -3121.757705 0.261253 FIRE: 11 11:01:30 -3121.931607 0.243546 FIRE: 12 11:01:30 -3122.104256 0.250009 FIRE: 13 11:01:30 -3122.281009 0.272421 FIRE: 14 11:01:30 -3122.463458 0.256895 FIRE: 15 11:01:30 -3122.649360 0.237541 FIRE: 16 11:01:30 -3122.833735 0.248524 FIRE: 17 11:01:30 -3123.009638 0.233369 FIRE: 18 11:01:30 -3123.171040 0.202645 FIRE: 19 11:01:30 -3123.321615 0.212191 FIRE: 20 11:01:30 -3123.474974 0.270264 FIRE: 21 11:01:30 -3123.642829 0.295104 FIRE: 22 11:01:30 -3123.824325 0.249929 FIRE: 23 11:01:30 -3124.008479 0.246828 FIRE: 24 11:01:30 -3124.185235 0.251377 FIRE: 25 11:01:30 -3124.351656 0.232930 FIRE: 26 11:01:30 -3124.510453 0.247643 FIRE: 27 11:01:30 -3124.664774 0.254304 FIRE: 28 11:01:30 -3124.813694 0.218348 FIRE: 29 11:01:31 -3124.950566 0.239695 FIRE: 30 11:01:31 -3125.068787 0.212435 FIRE: 31 11:01:31 -3125.169338 0.227529 FIRE: 32 11:01:31 -3125.257389 0.267543 FIRE: 33 11:01:31 -3125.340264 0.279672 FIRE: 34 11:01:31 -3125.422978 0.236364 FIRE: 35 11:01:31 -3125.505236 0.191226 FIRE: 36 11:01:31 -3125.583014 0.186277 FIRE: 37 11:01:31 -3125.653460 0.224488 FIRE: 38 11:01:31 -3125.717127 0.273808 FIRE: 39 11:01:31 -3125.776338 0.250976 FIRE: 40 11:01:31 -3125.832939 0.222695 FIRE: 41 11:01:31 -3125.888276 0.198920 FIRE: 42 11:01:31 -3125.945296 0.221711 FIRE: 43 11:01:31 -3126.007837 0.226130 FIRE: 44 11:01:31 -3126.076595 0.210926 FIRE: 45 11:01:31 -3126.148751 0.177323 FIRE: 46 11:01:31 -3126.220465 0.192338 FIRE: 47 11:01:31 -3126.289518 0.213864 FIRE: 48 11:01:31 -3126.354540 0.203382 FIRE: 49 11:01:31 -3126.413748 0.192045 FIRE: 50 11:01:31 -3126.464561 0.194431 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -33.290730 Iterations: 347 Function evaluations: 639 Current VFE: -33.29072991085877 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12340.337912264475 Current Relaxation Volume: 30.356633691268144 Current Cell: [[ 2.09593831e+01 0.00000000e+00 0.00000000e+00] [-1.05955773e+01 1.80237749e+01 0.00000000e+00] [-9.31917526e-04 -1.88293572e-01 3.26665149e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 11:01:52 -3126.717157 0.243340 FIRE: 1 11:01:52 -3126.734902 0.230199 FIRE: 2 11:01:52 -3126.767649 0.205037 FIRE: 3 11:01:52 -3126.810603 0.170032 FIRE: 4 11:01:52 -3126.858153 0.147169 FIRE: 5 11:01:52 -3126.905186 0.150335 FIRE: 6 11:01:52 -3126.948235 0.153246 FIRE: 7 11:01:52 -3126.985992 0.154079 FIRE: 8 11:01:52 -3127.022173 0.149673 FIRE: 9 11:01:52 -3127.057187 0.142401 FIRE: 10 11:01:52 -3127.092037 0.136471 FIRE: 11 11:01:52 -3127.127826 0.110753 FIRE: 12 11:01:52 -3127.165674 0.100505 FIRE: 13 11:01:52 -3127.206992 0.100268 FIRE: 14 11:01:52 -3127.253607 0.155827 FIRE: 15 11:01:52 -3127.311728 0.187136 FIRE: 16 11:01:52 -3127.388843 0.184555 FIRE: 17 11:01:52 -3127.487104 0.232297 FIRE: 18 11:01:52 -3127.612305 0.306549 FIRE: 19 11:01:52 -3127.762434 0.343669 FIRE: 20 11:01:52 -3127.918664 0.281272 FIRE: 21 11:01:52 -3128.051172 0.175733 FIRE: 22 11:01:53 -3128.146455 0.148171 FIRE: 23 11:01:53 -3128.220139 0.241864 FIRE: 24 11:01:53 -3128.295548 0.293672 FIRE: 25 11:01:53 -3128.380695 0.281225 FIRE: 26 11:01:53 -3128.463403 0.226843 FIRE: 27 11:01:53 -3128.528682 0.196954 FIRE: 28 11:01:53 -3128.578032 0.218921 FIRE: 29 11:01:53 -3128.624890 0.221795 FIRE: 30 11:01:53 -3128.680470 0.238156 FIRE: 31 11:01:53 -3128.748658 0.213522 FIRE: 32 11:01:53 -3128.819175 0.174106 FIRE: 33 11:01:53 -3128.880660 0.160367 FIRE: 34 11:01:53 -3128.936208 0.227614 FIRE: 35 11:01:53 -3128.996251 0.249030 FIRE: 36 11:01:53 -3129.060848 0.252084 FIRE: 37 11:01:53 -3129.120652 0.198936 FIRE: 38 11:01:53 -3129.171729 0.198272 FIRE: 39 11:01:53 -3129.218244 0.242720 FIRE: 40 11:01:53 -3129.266507 0.258868 FIRE: 41 11:01:53 -3129.317427 0.219980 FIRE: 42 11:01:53 -3129.364559 0.169440 FIRE: 43 11:01:53 -3129.399441 0.168840 FIRE: 44 11:01:53 -3129.421098 0.171946 FIRE: 45 11:01:53 -3129.542139 0.117387 FIRE: 46 11:01:53 -3129.588594 0.107412 FIRE: 47 11:01:53 -3129.611320 0.145405 FIRE: 48 11:01:53 -3129.629788 0.132290 FIRE: 49 11:01:53 -3129.654676 0.114085 FIRE: 50 11:01:53 -3129.677226 0.095264 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -36.402791 Iterations: 340 Function evaluations: 622 Current VFE: -36.40279070794395 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12334.548662717967 Current Relaxation Volume: 36.145883237775706 Current Cell: [[ 2.10530047e+01 0.00000000e+00 0.00000000e+00] [-1.06504859e+01 1.79674038e+01 0.00000000e+00] [-1.07634884e-03 -2.75317607e-01 3.26079763e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 11:02:14 -3129.829218 0.103230 FIRE: 1 11:02:14 -3129.832082 0.101310 FIRE: 2 11:02:14 -3129.837366 0.097782 FIRE: 3 11:02:14 -3129.844320 0.094271 FIRE: 4 11:02:14 -3129.852125 0.089585 FIRE: 5 11:02:14 -3129.860137 0.085977 FIRE: 6 11:02:14 -3129.868034 0.082535 FIRE: 7 11:02:14 -3129.875775 0.076933 FIRE: 8 11:02:14 -3129.884218 0.067318 FIRE: 9 11:02:14 -3129.893281 0.059910 FIRE: 10 11:02:14 -3129.902497 0.064397 FIRE: 11 11:02:14 -3129.911133 0.069436 FIRE: 12 11:02:14 -3129.918796 0.073223 FIRE: 13 11:02:14 -3129.925842 0.073171 FIRE: 14 11:02:14 -3129.932972 0.070071 FIRE: 15 11:02:14 -3129.940732 0.060185 FIRE: 16 11:02:14 -3129.949560 0.068623 FIRE: 17 11:02:14 -3129.960311 0.075069 FIRE: 18 11:02:14 -3129.974850 0.068515 FIRE: 19 11:02:14 -3129.993004 0.085224 FIRE: 20 11:02:14 -3130.014671 0.115463 FIRE: 21 11:02:14 -3130.049552 0.132606 FIRE: 22 11:02:14 -3130.096936 0.076561 FIRE: 23 11:02:14 -3130.136041 0.099117 FIRE: 24 11:02:14 -3130.164797 0.119786 FIRE: 25 11:02:14 -3130.206057 0.159159 FIRE: 26 11:02:14 -3130.274822 0.192637 FIRE: 27 11:02:14 -3130.358489 0.193237 FIRE: 28 11:02:14 -3130.427509 0.217331 FIRE: 29 11:02:14 -3130.471848 0.242715 FIRE: 30 11:02:14 -3130.500687 0.189533 FIRE: 31 11:02:14 -3130.556805 0.103172 FIRE: 32 11:02:14 -3130.585191 0.135283 FIRE: 33 11:02:15 -3130.594417 0.104840 FIRE: 34 11:02:15 -3130.608481 0.094814 FIRE: 35 11:02:15 -3130.623448 0.095131 FIRE: 36 11:02:15 -3130.639748 0.104391 FIRE: 37 11:02:15 -3130.660719 0.108199 FIRE: 38 11:02:15 -3130.687390 0.121568 FIRE: 39 11:02:15 -3130.715049 0.112772 FIRE: 40 11:02:15 -3130.735923 0.086202 FIRE: 41 11:02:15 -3130.739902 0.103486 FIRE: 42 11:02:15 -3130.742366 0.092523 FIRE: 43 11:02:15 -3130.746637 0.075642 FIRE: 44 11:02:15 -3130.751679 0.067846 FIRE: 45 11:02:15 -3130.756520 0.068110 FIRE: 46 11:02:15 -3130.760647 0.069075 FIRE: 47 11:02:15 -3130.764154 0.070949 FIRE: 48 11:02:15 -3130.767537 0.073650 FIRE: 49 11:02:15 -3130.771767 0.076941 FIRE: 50 11:02:15 -3130.777492 0.079295 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -37.418115 Iterations: 588 Function evaluations: 1001 Current VFE: -37.41811478830823 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12332.942333019468 Current Relaxation Volume: 37.7522129362751 Current Cell: [[ 2.11162258e+01 0.00000000e+00 0.00000000e+00] [-1.06674528e+01 1.79211668e+01 0.00000000e+00] [-1.04048965e-02 -2.79273263e-01 3.25899819e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 11:02:47 -3130.844542 0.079841 FIRE: 1 11:02:47 -3130.845745 0.079715 FIRE: 2 11:02:47 -3130.847963 0.079446 FIRE: 3 11:02:48 -3130.850875 0.078996 FIRE: 4 11:02:48 -3130.854122 0.078283 FIRE: 5 11:02:48 -3130.857405 0.077173 FIRE: 6 11:02:48 -3130.860562 0.075455 FIRE: 7 11:02:48 -3130.863584 0.072857 FIRE: 8 11:02:48 -3130.866866 0.068593 FIRE: 9 11:02:48 -3130.870531 0.061744 FIRE: 10 11:02:48 -3130.874670 0.058284 FIRE: 11 11:02:48 -3130.879303 0.062331 FIRE: 12 11:02:48 -3130.884448 0.066422 FIRE: 13 11:02:48 -3130.890212 0.068879 FIRE: 14 11:02:48 -3130.896787 0.065926 FIRE: 15 11:02:48 -3130.904136 0.065402 FIRE: 16 11:02:48 -3130.911416 0.071799 FIRE: 17 11:02:48 -3130.917328 0.063220 FIRE: 18 11:02:48 -3130.921990 0.094202 FIRE: 19 11:02:48 -3130.928636 0.087568 FIRE: 20 11:02:48 -3130.941565 0.092130 FIRE: 21 11:02:48 -3130.959685 0.065448 FIRE: 22 11:02:48 -3130.973877 0.091516 FIRE: 23 11:02:48 -3130.977650 0.075850 FIRE: 24 11:02:48 -3130.983291 0.048318 FIRE: 25 11:02:48 -3130.988652 0.041378 FIRE: 26 11:02:48 -3130.992901 0.040930 FIRE: 27 11:02:48 -3130.996598 0.047192 FIRE: 28 11:02:48 -3131.000792 0.053808 FIRE: 29 11:02:48 -3131.006244 0.055476 FIRE: 30 11:02:48 -3131.014045 0.045957 FIRE: 31 11:02:48 -3131.024772 0.054898 FIRE: 32 11:02:48 -3131.039418 0.080790 FIRE: 33 11:02:48 -3131.060124 0.119956 FIRE: 34 11:02:48 -3131.090901 0.152893 FIRE: 35 11:02:48 -3131.135462 0.222526 FIRE: 36 11:02:49 -3131.185468 0.192018 FIRE: 37 11:02:49 -3131.212113 0.248947 FIRE: 38 11:02:49 -3131.225129 0.193706 FIRE: 39 11:02:49 -3131.241631 0.097069 FIRE: 40 11:02:49 -3131.252330 0.088127 FIRE: 41 11:02:49 -3131.256509 0.115365 FIRE: 42 11:02:49 -3131.257384 0.108479 FIRE: 43 11:02:49 -3131.258930 0.094983 FIRE: 44 11:02:49 -3131.260787 0.073149 FIRE: 45 11:02:49 -3131.262558 0.047845 FIRE: 46 11:02:49 -3131.263974 0.036483 FIRE: 47 11:02:49 -3131.264993 0.037370 FIRE: 48 11:02:49 -3131.265797 0.039791 FIRE: 49 11:02:49 -3131.266724 0.048768 FIRE: 50 11:02:49 -3131.268002 0.054972 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -37.857462 Iterations: 414 Function evaluations: 740 Current VFE: -37.85746183717356 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12331.9918423258 Current Relaxation Volume: 38.702703629942334 Current Cell: [[ 2.11344877e+01 0.00000000e+00 0.00000000e+00] [-1.06681760e+01 1.79017644e+01 0.00000000e+00] [-1.90426951e-02 -2.16021447e-01 3.25946007e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 11:03:13 -3131.283889 0.056064 FIRE: 1 11:03:13 -3131.284296 0.052839 FIRE: 2 11:03:13 -3131.285039 0.049752 FIRE: 3 11:03:13 -3131.286000 0.050136 FIRE: 4 11:03:13 -3131.287049 0.050699 FIRE: 5 11:03:13 -3131.288083 0.051440 FIRE: 6 11:03:13 -3131.289062 0.052308 FIRE: 7 11:03:13 -3131.290013 0.053205 FIRE: 8 11:03:13 -3131.291113 0.054075 FIRE: 9 11:03:13 -3131.292482 0.054691 FIRE: 10 11:03:13 -3131.294228 0.054692 FIRE: 11 11:03:13 -3131.296396 0.053505 FIRE: 12 11:03:13 -3131.298928 0.050291 FIRE: 13 11:03:13 -3131.301642 0.044283 FIRE: 14 11:03:13 -3131.304229 0.036497 FIRE: 15 11:03:13 -3131.306266 0.033132 FIRE: 16 11:03:13 -3131.307443 0.039339 FIRE: 17 11:03:13 -3131.308168 0.047634 FIRE: 18 11:03:13 -3131.309977 0.055142 FIRE: 19 11:03:13 -3131.315342 0.073279 FIRE: 20 11:03:13 -3131.328500 0.125182 FIRE: 21 11:03:14 -3131.359944 0.186164 FIRE: 22 11:03:14 -3131.415331 0.114410 FIRE: 23 11:03:14 -3131.431748 0.207142 FIRE: 24 11:03:14 -3131.441196 0.157971 FIRE: 25 11:03:14 -3131.453585 0.118739 FIRE: 26 11:03:14 -3131.463649 0.116315 FIRE: 27 11:03:14 -3131.472743 0.110804 FIRE: 28 11:03:14 -3131.483939 0.124810 FIRE: 29 11:03:14 -3131.495954 0.094167 FIRE: 30 11:03:14 -3131.504864 0.084991 FIRE: 31 11:03:14 -3131.510831 0.129641 FIRE: 32 11:03:14 -3131.519494 0.159024 FIRE: 33 11:03:14 -3131.539650 0.185511 FIRE: 34 11:03:14 -3131.583753 0.283528 FIRE: 35 11:03:14 -3131.673760 0.317653 FIRE: 36 11:03:14 -3131.757175 0.286320 FIRE: 37 11:03:14 -3131.808739 0.260223 FIRE: 38 11:03:14 -3131.827904 0.330147 FIRE: 39 11:03:14 -3131.854483 0.191380 FIRE: 40 11:03:14 -3131.883261 0.146558 FIRE: 41 11:03:14 -3131.899827 0.222482 FIRE: 42 11:03:14 -3131.910786 0.188371 FIRE: 43 11:03:14 -3131.924759 0.191577 FIRE: 44 11:03:14 -3131.943903 0.193969 FIRE: 45 11:03:14 -3131.963503 0.126060 FIRE: 46 11:03:14 -3131.977861 0.145191 FIRE: 47 11:03:14 -3131.987260 0.186322 FIRE: 48 11:03:14 -3131.992525 0.171301 FIRE: 49 11:03:14 -3132.001603 0.143376 FIRE: 50 11:03:14 -3132.012314 0.105977 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.618502 Iterations: 462 Function evaluations: 809 Current VFE: -38.618502462413744 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12329.323904820752 Current Relaxation Volume: 41.370641134990365 Current Cell: [[ 2.11735406e+01 0.00000000e+00 0.00000000e+00] [-1.06937653e+01 1.78642543e+01 0.00000000e+00] [-2.86170278e-02 -2.21472285e-01 3.25957429e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 11:03:41 -3132.044930 0.107440 FIRE: 1 11:03:41 -3132.046526 0.104019 FIRE: 2 11:03:41 -3132.049594 0.104017 FIRE: 3 11:03:41 -3132.053920 0.104581 FIRE: 4 11:03:41 -3132.059262 0.105179 FIRE: 5 11:03:41 -3132.065426 0.105665 FIRE: 6 11:03:41 -3132.072329 0.105847 FIRE: 7 11:03:41 -3132.080027 0.105475 FIRE: 8 11:03:41 -3132.089699 0.105578 FIRE: 9 11:03:41 -3132.102255 0.114454 FIRE: 10 11:03:41 -3132.119170 0.129017 FIRE: 11 11:03:41 -3132.142722 0.145757 FIRE: 12 11:03:41 -3132.176164 0.160833 FIRE: 13 11:03:41 -3132.223285 0.174801 FIRE: 14 11:03:41 -3132.286324 0.198385 FIRE: 15 11:03:41 -3132.361532 0.196750 FIRE: 16 11:03:41 -3132.433434 0.147035 FIRE: 17 11:03:41 -3132.480439 0.186390 FIRE: 18 11:03:41 -3132.515955 0.245695 FIRE: 19 11:03:41 -3132.560983 0.282001 FIRE: 20 11:03:41 -3132.620300 0.307845 FIRE: 21 11:03:41 -3132.672598 0.245148 FIRE: 22 11:03:42 -3132.700189 0.165156 FIRE: 23 11:03:42 -3132.720977 0.142515 FIRE: 24 11:03:42 -3132.751115 0.122409 FIRE: 25 11:03:42 -3132.778151 0.134903 FIRE: 26 11:03:42 -3132.799091 0.150336 FIRE: 27 11:03:42 -3132.819898 0.170963 FIRE: 28 11:03:42 -3132.847192 0.204401 FIRE: 29 11:03:42 -3132.883910 0.224375 FIRE: 30 11:03:42 -3132.932539 0.194928 FIRE: 31 11:03:42 -3132.977973 0.121784 FIRE: 32 11:03:42 -3132.999168 0.201887 FIRE: 33 11:03:42 -3133.006053 0.180437 FIRE: 34 11:03:42 -3133.018265 0.153718 FIRE: 35 11:03:42 -3133.033367 0.150921 FIRE: 36 11:03:42 -3133.049090 0.146320 FIRE: 37 11:03:42 -3133.064195 0.137993 FIRE: 38 11:03:42 -3133.078573 0.122861 FIRE: 39 11:03:42 -3133.092558 0.127004 FIRE: 40 11:03:42 -3133.107645 0.129399 FIRE: 41 11:03:42 -3133.123239 0.120721 FIRE: 42 11:03:42 -3133.138414 0.110817 FIRE: 43 11:03:42 -3133.151607 0.141650 FIRE: 44 11:03:42 -3133.159680 0.144751 FIRE: 45 11:03:42 -3133.161233 0.137524 FIRE: 46 11:03:42 -3133.164066 0.123486 FIRE: 47 11:03:42 -3133.167701 0.103482 FIRE: 48 11:03:42 -3133.171568 0.079030 FIRE: 49 11:03:42 -3133.175142 0.051823 FIRE: 50 11:03:42 -3133.178063 0.038248 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -39.806444 Iterations: 471 Function evaluations: 833 Current VFE: -39.806444397606356 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12326.065288420425 Current Relaxation Volume: 44.629257535318175 Current Cell: [[ 21.22466856 0. 0. ] [-10.74081503 17.82071309 0. ] [ -0.03663539 -0.17887509 32.58805709]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 11:04:09 -3133.232872 0.058698 FIRE: 1 11:04:09 -3133.233720 0.057024 FIRE: 2 11:04:09 -3133.235280 0.053973 FIRE: 3 11:04:09 -3133.237317 0.050116 FIRE: 4 11:04:09 -3133.239574 0.046209 FIRE: 5 11:04:09 -3133.241842 0.045779 FIRE: 6 11:04:09 -3133.244022 0.048044 FIRE: 7 11:04:09 -3133.246128 0.049401 FIRE: 8 11:04:09 -3133.248468 0.049600 FIRE: 9 11:04:09 -3133.251172 0.048573 FIRE: 10 11:04:10 -3133.254377 0.046847 FIRE: 11 11:04:10 -3133.258219 0.051959 FIRE: 12 11:04:10 -3133.262916 0.056226 FIRE: 13 11:04:10 -3133.268831 0.056321 FIRE: 14 11:04:10 -3133.276381 0.054171 FIRE: 15 11:04:10 -3133.285630 0.049718 FIRE: 16 11:04:10 -3133.295587 0.058205 FIRE: 17 11:04:10 -3133.304032 0.055405 FIRE: 18 11:04:10 -3133.309766 0.087751 FIRE: 19 11:04:10 -3133.315893 0.090010 FIRE: 20 11:04:10 -3133.329694 0.115849 FIRE: 21 11:04:10 -3133.359144 0.119624 FIRE: 22 11:04:10 -3133.394411 0.085955 FIRE: 23 11:04:10 -3133.400178 0.224912 FIRE: 24 11:04:10 -3133.411783 0.173910 FIRE: 25 11:04:10 -3133.426342 0.086296 FIRE: 26 11:04:10 -3133.436142 0.073449 FIRE: 27 11:04:10 -3133.441279 0.081274 FIRE: 28 11:04:10 -3133.445435 0.109586 FIRE: 29 11:04:10 -3133.449984 0.104203 FIRE: 30 11:04:10 -3133.453909 0.078672 FIRE: 31 11:04:10 -3133.456187 0.065862 FIRE: 32 11:04:10 -3133.456987 0.061134 FIRE: 33 11:04:10 -3133.458417 0.052285 FIRE: 34 11:04:10 -3133.460192 0.041827 FIRE: 35 11:04:10 -3133.461998 0.034720 FIRE: 36 11:04:10 -3133.463583 0.030031 FIRE: 37 11:04:10 -3133.464802 0.026300 FIRE: 38 11:04:10 -3133.465630 0.024498 FIRE: 39 11:04:10 -3133.466162 0.029312 FIRE: 40 11:04:10 -3133.466436 0.031857 FIRE: 41 11:04:10 -3133.466480 0.031486 FIRE: 42 11:04:10 -3133.466567 0.030757 FIRE: 43 11:04:11 -3133.466689 0.029698 FIRE: 44 11:04:11 -3133.466841 0.028352 FIRE: 45 11:04:11 -3133.467015 0.026777 FIRE: 46 11:04:11 -3133.467202 0.025049 FIRE: 47 11:04:11 -3133.467396 0.023261 FIRE: 48 11:04:11 -3133.467612 0.021344 FIRE: 49 11:04:11 -3133.467846 0.020135 FIRE: 50 11:04:11 -3133.468097 0.021370 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.060839 Iterations: 607 Function evaluations: 1036 Current VFE: -40.06083873716716 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12325.525518799981 Current Relaxation Volume: 45.169027155761796 Current Cell: [[ 21.25414843 0. 0. ] [-10.75810141 17.79240926 0. ] [ -0.04742476 -0.16077137 32.59319811]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 11:04:44 -3133.487266 0.025168 FIRE: 1 11:04:44 -3133.487505 0.025226 FIRE: 2 11:04:44 -3133.487940 0.025341 FIRE: 3 11:04:44 -3133.488495 0.025512 FIRE: 4 11:04:44 -3133.489092 0.025731 FIRE: 5 11:04:44 -3133.489665 0.025982 FIRE: 6 11:04:44 -3133.490189 0.026245 FIRE: 7 11:04:44 -3133.490675 0.026502 FIRE: 8 11:04:44 -3133.491206 0.026776 FIRE: 9 11:04:44 -3133.491827 0.027101 FIRE: 10 11:04:44 -3133.492583 0.027564 FIRE: 11 11:04:44 -3133.493520 0.028336 FIRE: 12 11:04:44 -3133.494700 0.030237 FIRE: 13 11:04:45 -3133.496238 0.034219 FIRE: 14 11:04:45 -3133.498316 0.038157 FIRE: 15 11:04:45 -3133.501197 0.040864 FIRE: 16 11:04:45 -3133.505213 0.047134 FIRE: 17 11:04:45 -3133.510785 0.067428 FIRE: 18 11:04:45 -3133.518833 0.100846 FIRE: 19 11:04:45 -3133.533010 0.148511 FIRE: 20 11:04:45 -3133.563616 0.183934 FIRE: 21 11:04:45 -3133.616860 0.221486 FIRE: 22 11:04:45 -3133.668880 0.257331 FIRE: 23 11:04:45 -3133.707500 0.189033 FIRE: 24 11:04:45 -3133.720584 0.221014 FIRE: 25 11:04:45 -3133.741672 0.182758 FIRE: 26 11:04:45 -3133.770301 0.181784 FIRE: 27 11:04:45 -3133.800089 0.243946 FIRE: 28 11:04:45 -3133.843039 0.341620 FIRE: 29 11:04:45 -3133.917526 0.397300 FIRE: 30 11:04:45 -3134.016472 0.365421 FIRE: 31 11:04:45 -3134.102955 0.332903 FIRE: 32 11:04:45 -3134.154171 0.221333 FIRE: 33 11:04:45 -3134.155630 0.304458 FIRE: 34 11:04:45 -3134.168713 0.271759 FIRE: 35 11:04:45 -3134.189637 0.213366 FIRE: 36 11:04:45 -3134.211023 0.160403 FIRE: 37 11:04:45 -3134.227488 0.127129 FIRE: 38 11:04:45 -3134.238151 0.167582 FIRE: 39 11:04:45 -3134.245469 0.172544 FIRE: 40 11:04:45 -3134.252242 0.149252 FIRE: 41 11:04:45 -3134.261325 0.147073 FIRE: 42 11:04:45 -3134.274355 0.159284 FIRE: 43 11:04:45 -3134.291502 0.137614 FIRE: 44 11:04:45 -3134.309292 0.113291 FIRE: 45 11:04:45 -3134.323106 0.108109 FIRE: 46 11:04:46 -3134.332780 0.168103 FIRE: 47 11:04:46 -3134.335677 0.156591 FIRE: 48 11:04:46 -3134.340638 0.134572 FIRE: 49 11:04:46 -3134.346315 0.104102 FIRE: 50 11:04:46 -3134.351348 0.069905 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.959656 Iterations: 428 Function evaluations: 766 Current VFE: -40.95965560609375 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12322.472566572971 Current Relaxation Volume: 48.22197938277168 Current Cell: [[ 2.12880791e+01 0.00000000e+00 0.00000000e+00] [-1.07660455e+01 1.77521463e+01 0.00000000e+00] [-1.77952306e-02 -1.63186037e-01 3.26069753e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 11:05:10 -3134.386083 0.072918 FIRE: 1 11:05:10 -3134.386817 0.070524 FIRE: 2 11:05:10 -3134.388174 0.065870 FIRE: 3 11:05:10 -3134.389961 0.059218 FIRE: 4 11:05:11 -3134.391951 0.050955 FIRE: 5 11:05:11 -3134.393940 0.041590 FIRE: 6 11:05:11 -3134.395786 0.031754 FIRE: 7 11:05:11 -3134.397426 0.025123 FIRE: 8 11:05:11 -3134.398993 0.023587 FIRE: 9 11:05:11 -3134.400444 0.023326 FIRE: 10 11:05:11 -3134.401730 0.022878 FIRE: 11 11:05:11 -3134.402819 0.022299 FIRE: 12 11:05:11 -3134.403742 0.026051 FIRE: 13 11:05:11 -3134.404610 0.027335 FIRE: 14 11:05:11 -3134.405550 0.024840 FIRE: 15 11:05:11 -3134.406632 0.019109 FIRE: 16 11:05:11 -3134.407798 0.018693 FIRE: 17 11:05:11 -3134.408861 0.018565 FIRE: 18 11:05:11 -3134.409591 0.018426 FIRE: 19 11:05:11 -3134.409900 0.020153 FIRE: 20 11:05:11 -3134.410081 0.018967 FIRE: 21 11:05:11 -3134.410392 0.016744 FIRE: 22 11:05:11 -3134.410758 0.013743 FIRE: 23 11:05:11 -3134.411118 0.010254 FIRE: 24 11:05:11 -3134.411443 0.010297 FIRE: 25 11:05:11 -3134.411727 0.010754 FIRE: 26 11:05:11 -3134.411976 0.011200 FIRE: 27 11:05:11 -3134.412224 0.011970 FIRE: 28 11:05:11 -3134.412493 0.012760 FIRE: 29 11:05:11 -3134.412820 0.013295 FIRE: 30 11:05:11 -3134.413243 0.014379 FIRE: 31 11:05:11 -3134.413801 0.015239 FIRE: 32 11:05:11 -3134.414546 0.015185 FIRE: 33 11:05:11 -3134.415553 0.015240 FIRE: 34 11:05:11 -3134.416898 0.015913 FIRE: 35 11:05:11 -3134.418596 0.020652 FIRE: 36 11:05:11 -3134.420519 0.025255 FIRE: 37 11:05:12 -3134.422929 0.028011 FIRE: 38 11:05:12 -3134.425530 0.029433 FIRE: 39 11:05:12 -3134.424903 0.055768 FIRE: 40 11:05:12 -3134.425940 0.042073 FIRE: 41 11:05:12 -3134.427164 0.024288 FIRE: 42 11:05:12 -3134.428133 0.013269 FIRE: 43 11:05:12 -3134.428577 0.017133 FIRE: 44 11:05:12 -3134.428810 0.018998 FIRE: 45 11:05:12 -3134.429008 0.021758 FIRE: 46 11:05:12 -3134.429082 0.020826 FIRE: 47 11:05:12 -3134.429208 0.019134 FIRE: 48 11:05:12 -3134.429366 0.016925 FIRE: 49 11:05:12 -3134.429545 0.014358 FIRE: 50 11:05:12 -3134.429739 0.013260 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -41.007939 Iterations: 402 Function evaluations: 695 Current VFE: -41.00793886136853 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12322.297394123785 Current Relaxation Volume: 48.39715183195767 Current Cell: [[ 2.13042594e+01 0.00000000e+00 0.00000000e+00] [-1.07737929e+01 1.77386392e+01 0.00000000e+00] [-1.95866713e-02 -1.67837980e-01 3.26065570e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 11:05:35 -3134.434366 0.016208 FIRE: 1 11:05:35 -3134.434446 0.015929 FIRE: 2 11:05:35 -3134.434590 0.015405 FIRE: 3 11:05:35 -3134.434775 0.014702 FIRE: 4 11:05:35 -3134.434978 0.013912 FIRE: 5 11:05:35 -3134.435179 0.013415 FIRE: 6 11:05:35 -3134.435371 0.013867 FIRE: 7 11:05:35 -3134.435555 0.014219 FIRE: 8 11:05:35 -3134.435754 0.014419 FIRE: 9 11:05:35 -3134.435970 0.014360 FIRE: 10 11:05:35 -3134.436205 0.013927 FIRE: 11 11:05:35 -3134.436461 0.013038 FIRE: 12 11:05:35 -3134.436736 0.011862 FIRE: 13 11:05:35 -3134.437030 0.011128 FIRE: 14 11:05:35 -3134.437358 0.010026 FIRE: 15 11:05:35 -3134.437731 0.011010 FIRE: 16 11:05:35 -3134.438137 0.011935 FIRE: 17 11:05:35 -3134.438570 0.013170 FIRE: 18 11:05:35 -3134.439043 0.015491 FIRE: 19 11:05:35 -3134.439648 0.019045 FIRE: 20 11:05:35 -3134.440617 0.023035 FIRE: 21 11:05:35 -3134.442331 0.027791 FIRE: 22 11:05:35 -3134.445034 0.028521 FIRE: 23 11:05:35 -3134.448050 0.016013 FIRE: 24 11:05:35 -3134.448309 0.054958 FIRE: 25 11:05:35 -3134.448977 0.026035 FIRE: 26 11:05:35 -3134.449094 0.053037 FIRE: 27 11:05:35 -3134.449269 0.038786 FIRE: 28 11:05:35 -3134.449469 0.016697 FIRE: 29 11:05:35 -3134.449547 0.014781 FIRE: 30 11:05:35 -3134.449554 0.014665 FIRE: 31 11:05:35 -3134.449569 0.014434 FIRE: 32 11:05:36 -3134.449588 0.014090 FIRE: 33 11:05:36 -3134.449611 0.013635 FIRE: 34 11:05:36 -3134.449637 0.013071 FIRE: 35 11:05:36 -3134.449663 0.012406 FIRE: 36 11:05:36 -3134.449691 0.011647 FIRE: 37 11:05:36 -3134.449723 0.010715 FIRE: 38 11:05:36 -3134.449761 0.009597 FIRE: 39 11:05:36 -3134.449806 0.008283 FIRE: 40 11:05:36 -3134.449857 0.006770 FIRE: 41 11:05:36 -3134.449909 0.005064 FIRE: 42 11:05:36 -3134.449959 0.003203 FIRE: 43 11:05:36 -3134.450006 0.005083 FIRE: 44 11:05:36 -3134.450050 0.003755 FIRE: 45 11:05:36 -3134.450088 0.002911 FIRE: 46 11:05:36 -3134.450116 0.005006 FIRE: 47 11:05:36 -3134.450141 0.005490 FIRE: 48 11:05:36 -3134.450164 0.006004 FIRE: 49 11:05:36 -3134.450186 0.005813 FIRE: 50 11:05:36 -3134.450212 0.004909 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -41.025063 Iterations: 347 Function evaluations: 644 Current VFE: -41.02506296648835 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12322.244885443664 Current Relaxation Volume: 48.44966051207848 Current Cell: [[ 2.13112212e+01 0.00000000e+00 0.00000000e+00] [-1.07749842e+01 1.77317781e+01 0.00000000e+00] [-2.16730247e-02 -1.78347508e-01 3.26083792e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax FIRE: 0 11:05:57 -3134.451491 0.007521 FIRE: 1 11:05:57 -3134.451507 0.007367 FIRE: 2 11:05:57 -3134.451536 0.007067 FIRE: 3 11:05:57 -3134.451573 0.006634 FIRE: 4 11:05:57 -3134.451612 0.006088 FIRE: 5 11:05:57 -3134.451649 0.005452 FIRE: 6 11:05:57 -3134.451680 0.004753 FIRE: 7 11:05:57 -3134.451705 0.004025 FIRE: 8 11:05:57 -3134.451728 0.003222 FIRE: 9 11:05:57 -3134.451748 0.002370 FIRE: 10 11:05:57 -3134.451766 0.001496 FIRE: 11 11:05:57 -3134.451780 0.001297 FIRE: 12 11:05:57 -3134.451788 0.001125 FIRE: 13 11:05:57 -3134.451791 0.001305 FIRE: 14 11:05:57 -3134.451793 0.001291 FIRE: 15 11:05:57 -3134.451796 0.001263 FIRE: 16 11:05:57 -3134.451799 0.001220 FIRE: 17 11:05:57 -3134.451803 0.001162 FIRE: 18 11:05:57 -3134.451808 0.001086 FIRE: 19 11:05:57 -3134.451811 0.000990 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: -41.025444 Iterations: 279 Function evaluations: 537 Current VFE: -41.025443533353155 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12322.235399152965 Current Relaxation Volume: 48.45914680277747 Current Cell: [[ 2.13128849e+01 0.00000000e+00 0.00000000e+00] [-1.07753639e+01 1.77303668e+01 0.00000000e+00] [-2.21426828e-02 -1.80609901e-01 3.26084038e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax FIRE: 0 11:06:15 -3134.451871 0.001079 FIRE: 1 11:06:15 -3134.451872 0.001046 FIRE: 2 11:06:15 -3134.451873 0.000983 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -41.025445 Iterations: 231 Function evaluations: 460 Current VFE: -41.02544549381582 Energy of Supercell: -3097.9423785245044 Unrelaxed Cell Volume: 12370.694545955743 Current Relaxed Cell Volume: 12322.235295133261 Current Relaxation Volume: 48.45925082248141 Current Cell: [[ 2.13129045e+01 0.00000000e+00 0.00000000e+00] [-1.07753682e+01 1.77303524e+01 0.00000000e+00] [-2.21465976e-02 -1.80630161e-01 3.26084000e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax FIRE: 0 11:06:30 -3134.451873 0.000991 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -41.025445 Iterations: 245 Function evaluations: 466 Step Time Energy fmax FIRE: 0 11:06:45 -3134.451873 0.000991 FIRE: 1 11:06:45 -3134.451874 0.000966 FIRE: 2 11:06:45 -3134.451875 0.000941 FIRE: 3 11:06:45 -3134.451876 0.000926 FIRE: 4 11:06:45 -3134.451878 0.000907 FIRE: 5 11:06:45 -3134.451879 0.000885 FIRE: 6 11:06:45 -3134.451881 0.000859 FIRE: 7 11:06:45 -3134.451883 0.000829 FIRE: 8 11:06:45 -3134.451885 0.000791 FIRE: 9 11:06:45 -3134.451887 0.000742 FIRE: 10 11:06:45 -3134.451890 0.000682 FIRE: 11 11:06:45 -3134.451894 0.000612 FIRE: 12 11:06:45 -3134.451897 0.000536 FIRE: 13 11:06:45 -3134.451900 0.000469 FIRE: 14 11:06:45 -3134.451904 0.000385 FIRE: 15 11:06:45 -3134.451907 0.000402 FIRE: 16 11:06:45 -3134.451909 0.000366 FIRE: 17 11:06:45 -3134.451911 0.000248 FIRE: 18 11:06:45 -3134.451913 0.000275 FIRE: 19 11:06:45 -3134.451914 0.000313 FIRE: 20 11:06:45 -3134.451914 0.000346 Optimization terminated successfully. Current function value: -41.025489 Iterations: 245 Function evaluations: 535 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -41.02548926511827 Vacancy Formation Energy (unrelaxed): 1.6439053826634336 Unrelaxed Cell Volume: 12370.694545955743 Relaxed Cell Volume: 12322.235295133261 Relaxation Volume: 48.45925082248141 Relaxed Cell Vector: [21.313298660848282, -10.775513520898864, 17.73005458800334, -0.022214730692956066, -0.18093600258851383, 32.608319054611385] Unrelaxed Cell Vector: [20.604386850819026, -10.302193425409513, 17.843922442211323, 0.0, 0.0, 33.64682283161184] Relaxed Cell: [[ 2.13132987e+01 0.00000000e+00 0.00000000e+00] [-1.07755135e+01 1.77300546e+01 0.00000000e+00] [-2.22147307e-02 -1.80936003e-01 3.26083191e+01]] Unrelaxed Cell: [[ 20.60438685 0. 0. ] [-10.30219343 17.84392244 0. ] [ 0. 0. 33.64682283]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6439053826622967, 1.6439053826622967, 1.6439053826634336] Formation Energy By Size: [-12.02089617918864, -42.437831788091444, -41.02548926511827] Relaxation Volume By Size: [17.970056459105763, 73.68136712617888, 48.45925082248141] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.64390538 1.64390538] Fitting Results: (array([ 1.64390538e+00, -9.31703075e-14]), 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: [-12.02089618 -42.43783179] Fitting Results: (array([ -84.21933675, 9024.80507077]), 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: [17.97005646 73.68136713] Fitting Results: (array([ 150.20789277, -16529.72953858]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.64390538 1.64390538] Fitting Results: (array([ 1.64390538e+00, -6.63327339e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-42.43783179 -41.02548927] Fitting Results: (array([ -38.6233949 , -823.91836883]), 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: [73.68136713 48.45925082] Fitting Results: (array([5.56179317e+00, 1.47138280e+04]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.64390538 1.64390538 1.64390538] Fitting Results: (array([ 1.64390538e+00, -1.92587068e-10]), array([3.65542983e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-12.02089618 -42.43783179 -41.02548927] Fitting Results: (array([ -63.77878673, 6166.07528283]), array([80.63742053]), 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: [17.97005646 73.68136713 48.45925082] Fitting Results: (array([ 85.36339755, -7460.84979081]), array([811.5171444]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.64390538 1.64390538 1.64390538] Fitting Results: (array([ 1.64390538e+00, -4.21961866e-09, 1.71672915e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-12.02089618 -42.43783179 -41.02548927] Fitting Results: (array([ 9.17880221e+00, -5.36453462e+04, 2.54976919e+05]), 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: [17.97005646 73.68136713 48.45925082] Fitting Results: (array([-1.46083311e+02, 1.82281668e+05, -8.08874987e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.64390538 1.64390538 1.64390538] Fitting Results: (array([ 1.64390538e+00, -2.28554960e-09, 4.02445329e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-12.02089618 -42.43783179 -41.02548927] Fitting Results: (array([-3.93796920e+00, -2.49196168e+04, 5.97731273e+05]), 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: [17.97005646 73.68136713 48.45925082] Fitting Results: (array([-1.04472375e+02, 9.11537183e+04, -1.89621036e+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: [1.64390538 1.64390538 1.64390538] Fitting Results: (array([ 1.64390538e+00, -1.64720894e-09, 1.30415285e-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: [-12.02089618 -42.43783179 -41.02548927] Fitting Results: (array([-1.24789328e+01, -1.54386727e+04, 1.93699091e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [17.97005646 73.68136713 48.45925082] Fitting Results: (array([-7.73774841e+01, 6.10768840e+04, -6.14480518e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.6439053826622967, 1.6439053826653676], [1.6439053826636738], [1.6439053826685852], [1.6439053826677026], [1.643905382667128]] Formation Energy Fits By Size: [[-84.2193367453755, -38.623394895337114], [-63.77878673040311], [9.178802205509543], [-3.9379691991880206], [-12.47893282536108]] Relaxation Volume Fits By Size: [[150.2078927677628, 5.561793172098322], [85.36339754974445], [-146.08331124271132], [-104.47237513753119], [-77.37748411899342]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.6439053826653676 "source-unit" "eV" "source-std-uncert-value" 4.377130244392913e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "host-b" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "host-c" { "source-value" 4.8066889759445495 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.515950989102675 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8066889759445495 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -38.623394895337114 "source-unit" "eV" "source-std-uncert-value" 47.80219710086669 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "host-b" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "host-c" { "source-value" 4.8066889759445495 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.515950989102675 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8066889759445495 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.561793172098322 "source-unit" "angstrom^3" "source-std-uncert-value" 151.64510472590035 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "host-b" { "source-value" 2.943483835831289 "source-unit" "angstrom" } "host-c" { "source-value" 4.8066889759445495 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } ]