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: Co hcp EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_001 [0.8477697521448136, 1.3844022080803722] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 4.23884876 0. 0. ] [-2.11942438 3.67095071 0. ] [ 0. 0. 6.92201104]] Unrelaxed Cell Vector: [4.238848760724069, -2.1194243803620343, 3.6709507095872285, 0.0, 0.0, 6.922011040401861] Unrelaxed Cell Energy: -92392.45216840104 Energy of Unrelaxed Cell With Vacancy: -92392.45216840104 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:15:16 -91563.823179 486.792084 FIRE: 1 15:15:16 -91583.754541 495.448142 FIRE: 2 15:15:16 -91536.593230 565.899612 FIRE: 3 15:15:16 -91569.636694 432.575295 FIRE: 4 15:15:16 -91524.627728 478.980447 FIRE: 5 15:15:16 -91667.404823 57.763204 FIRE: 6 15:15:16 -91554.983539 436.500209 FIRE: 7 15:15:16 -91603.445942 329.895464 FIRE: 8 15:15:16 -91655.886480 149.604272 FIRE: 9 15:15:17 -91665.063335 68.514699 FIRE: 10 15:15:17 -91665.551682 64.139963 FIRE: 11 15:15:17 -91666.405695 55.669385 FIRE: 12 15:15:17 -91667.411011 43.647891 FIRE: 13 15:15:17 -91668.315828 28.863827 FIRE: 14 15:15:17 -91668.894919 12.366547 FIRE: 15 15:15:17 -91669.009898 6.082509 FIRE: 16 15:15:18 -91669.011190 6.006781 FIRE: 17 15:15:18 -91669.013707 5.856429 FIRE: 18 15:15:18 -91669.017314 5.633666 FIRE: 19 15:15:18 -91669.021823 5.341805 FIRE: 20 15:15:18 -91669.027002 4.985250 FIRE: 21 15:15:18 -91669.032595 4.569502 FIRE: 22 15:15:18 -91669.038334 4.101201 FIRE: 23 15:15:18 -91669.044547 3.554065 FIRE: 24 15:15:18 -91669.050902 3.150058 FIRE: 25 15:15:19 -91669.056973 2.762320 FIRE: 26 15:15:19 -91669.062349 2.364777 FIRE: 27 15:15:19 -91669.066870 2.549312 FIRE: 28 15:15:19 -91669.070856 2.714747 FIRE: 29 15:15:19 -91669.075097 3.127349 FIRE: 30 15:15:19 -91669.080506 3.201439 FIRE: 31 15:15:19 -91669.087551 2.854612 FIRE: 32 15:15:19 -91669.095602 2.213220 FIRE: 33 15:15:19 -91669.102561 1.854045 FIRE: 34 15:15:19 -91669.105664 1.964942 FIRE: 35 15:15:20 -91669.104856 2.832036 FIRE: 36 15:15:20 -91669.105181 2.707028 FIRE: 37 15:15:20 -91669.105772 2.463494 FIRE: 38 15:15:20 -91669.106521 2.114258 FIRE: 39 15:15:20 -91669.107293 1.678327 FIRE: 40 15:15:20 -91669.107953 1.181564 FIRE: 41 15:15:20 -91669.108397 0.899525 FIRE: 42 15:15:20 -91669.108579 0.933423 FIRE: 43 15:15:20 -91669.108539 0.896152 FIRE: 44 15:15:20 -91669.108549 0.888413 FIRE: 45 15:15:20 -91669.108568 0.873030 FIRE: 46 15:15:20 -91669.108594 0.850189 FIRE: 47 15:15:21 -91669.108628 0.820166 FIRE: 48 15:15:21 -91669.108667 0.783326 FIRE: 49 15:15:21 -91669.108709 0.740114 FIRE: 50 15:15:21 -91669.108752 0.691060 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.346191 Iterations: 196 Function evaluations: 407 Current VFE: 305.3461913505016 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58433328922192 Current Relaxation Volume: 0.12634538865074774 Current Cell: [[ 4.26086787e+00 0.00000000e+00 0.00000000e+00] [-2.13043306e+00 3.69001984e+00 0.00000000e+00] [ 1.14143719e-04 -4.19473190e-05 6.84261752e+00]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:16:17 -91717.536168 28.101713 FIRE: 1 15:16:17 -91253.296460 2246.369829 FIRE: 2 15:16:17 -91684.199085 361.822939 FIRE: 3 15:16:17 -91437.740038 1401.602882 FIRE: 4 15:16:17 -91659.489234 570.294577 FIRE: 5 15:16:17 -91715.251989 68.921629 FIRE: 6 15:16:17 -91715.943519 51.873838 FIRE: 7 15:16:17 -91716.838697 30.903135 FIRE: 8 15:16:17 -91717.372737 16.709026 FIRE: 9 15:16:17 -91717.402108 35.251461 FIRE: 10 15:16:17 -91717.437132 32.936196 FIRE: 11 15:16:17 -91717.498920 28.463827 FIRE: 12 15:16:17 -91717.573047 22.148731 FIRE: 13 15:16:17 -91717.642631 14.472405 FIRE: 14 15:16:17 -91717.692797 6.287326 FIRE: 15 15:16:18 -91717.715367 4.982269 FIRE: 16 15:16:18 -91717.714122 10.749674 FIRE: 17 15:16:18 -91717.715008 10.587976 FIRE: 18 15:16:18 -91717.716734 10.267760 FIRE: 19 15:16:18 -91717.719210 9.795517 FIRE: 20 15:16:18 -91717.722309 9.181225 FIRE: 21 15:16:18 -91717.725876 8.438646 FIRE: 22 15:16:18 -91717.729737 7.585875 FIRE: 23 15:16:18 -91717.733714 6.646428 FIRE: 24 15:16:18 -91717.738043 5.544236 FIRE: 25 15:16:18 -91717.742511 4.317994 FIRE: 26 15:16:18 -91717.746844 3.108235 FIRE: 27 15:16:18 -91717.750776 2.860697 FIRE: 28 15:16:18 -91717.754192 3.248353 FIRE: 29 15:16:18 -91717.757267 3.480643 FIRE: 30 15:16:18 -91717.760451 4.220634 FIRE: 31 15:16:18 -91717.764235 4.496485 FIRE: 32 15:16:18 -91717.768767 4.075254 FIRE: 33 15:16:18 -91717.773446 2.854442 FIRE: 34 15:16:18 -91717.776785 1.330516 FIRE: 35 15:16:18 -91717.777249 1.688716 FIRE: 36 15:16:18 -91717.777339 1.622494 FIRE: 37 15:16:18 -91717.777507 1.493245 FIRE: 38 15:16:18 -91717.777734 1.307531 FIRE: 39 15:16:18 -91717.777993 1.106564 FIRE: 40 15:16:18 -91717.778258 0.945785 FIRE: 41 15:16:18 -91717.778504 0.766772 FIRE: 42 15:16:18 -91717.778714 0.577749 FIRE: 43 15:16:18 -91717.778901 0.512737 FIRE: 44 15:16:19 -91717.779062 0.593359 FIRE: 45 15:16:19 -91717.779212 0.703495 FIRE: 46 15:16:19 -91717.779371 0.744402 FIRE: 47 15:16:19 -91717.779546 0.676278 FIRE: 48 15:16:19 -91717.779712 0.482224 FIRE: 49 15:16:19 -91717.779806 0.335004 FIRE: 50 15:16:19 -91717.779797 0.495489 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101305 Iterations: 318 Function evaluations: 586 Current VFE: 305.1013052730559 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448583210533 Current Relaxation Volume: 0.12619284576733492 Current Cell: [[ 4.26098844e+00 0.00000000e+00 0.00000000e+00] [-2.13049423e+00 3.69012406e+00 0.00000000e+00] [ 1.29272025e-05 -6.22856264e-05 6.84224034e+00]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:16:59 -91717.781054 0.512537 FIRE: 1 15:16:59 -91713.763193 106.025927 FIRE: 2 15:16:59 -91269.276893 1460.430291 FIRE: 3 15:16:59 -91698.356584 233.934646 FIRE: 4 15:16:59 -91570.468358 848.993153 FIRE: 5 15:16:59 -91713.130687 130.576463 FIRE: 6 15:16:59 -91715.146735 94.851838 FIRE: 7 15:16:59 -91717.165726 33.538832 FIRE: 8 15:16:59 -91717.260986 36.604980 FIRE: 9 15:16:59 -91717.317089 34.002041 FIRE: 10 15:16:59 -91717.414995 28.985962 FIRE: 11 15:16:59 -91717.529997 21.933292 FIRE: 12 15:16:59 -91717.633752 17.213281 FIRE: 13 15:16:59 -91717.702317 12.026579 FIRE: 14 15:16:59 -91717.724675 6.496616 FIRE: 15 15:16:59 -91717.725398 6.483762 FIRE: 16 15:16:59 -91717.726816 6.457706 FIRE: 17 15:16:59 -91717.728876 6.417668 FIRE: 18 15:16:59 -91717.731501 6.362385 FIRE: 19 15:16:59 -91717.734595 6.290051 FIRE: 20 15:16:59 -91717.738050 6.198285 FIRE: 21 15:16:59 -91717.741750 6.084097 FIRE: 22 15:16:59 -91717.745985 5.927636 FIRE: 23 15:16:59 -91717.750662 5.712788 FIRE: 24 15:16:59 -91717.755617 5.417088 FIRE: 25 15:16:59 -91717.760618 5.009952 FIRE: 26 15:16:59 -91717.765387 4.452035 FIRE: 27 15:17:00 -91717.769649 3.698739 FIRE: 28 15:17:00 -91717.773166 2.711805 FIRE: 29 15:17:00 -91717.775715 2.578251 FIRE: 30 15:17:00 -91717.777006 2.044735 FIRE: 31 15:17:00 -91717.776722 1.489773 FIRE: 32 15:17:00 -91717.776795 1.477119 FIRE: 33 15:17:00 -91717.776939 1.451815 FIRE: 34 15:17:00 -91717.777147 1.413852 FIRE: 35 15:17:00 -91717.777410 1.363195 FIRE: 36 15:17:00 -91717.777718 1.299782 FIRE: 37 15:17:00 -91717.778059 1.223528 FIRE: 38 15:17:00 -91717.778419 1.134348 FIRE: 39 15:17:00 -91717.778824 1.020697 FIRE: 40 15:17:00 -91717.779259 0.877229 FIRE: 41 15:17:00 -91717.779702 0.698106 FIRE: 42 15:17:00 -91717.780119 0.581653 FIRE: 43 15:17:00 -91717.780468 0.538471 FIRE: 44 15:17:00 -91717.780707 0.440996 FIRE: 45 15:17:00 -91717.780809 0.406493 FIRE: 46 15:17:00 -91717.780790 0.687126 FIRE: 47 15:17:00 -91717.780799 0.679256 FIRE: 48 15:17:00 -91717.780816 0.663619 FIRE: 49 15:17:00 -91717.780842 0.640423 FIRE: 50 15:17:00 -91717.780873 0.609984 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101479 Iterations: 218 Function evaluations: 439 Current VFE: 305.10147910096566 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58451727346218 Current Relaxation Volume: 0.12616140441048174 Current Cell: [[ 4.26099160e+00 0.00000000e+00 0.00000000e+00] [-2.13049585e+00 3.69012701e+00 0.00000000e+00] [ 1.94745618e-05 -5.35219513e-06 6.84223181e+00]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 15:17:30 -91717.780881 0.609551 FIRE: 1 15:17:30 -91715.256595 56.847313 FIRE: 2 15:17:30 -91551.873981 546.533213 FIRE: 3 15:17:31 -91704.724419 179.575905 FIRE: 4 15:17:31 -91627.241343 528.993049 FIRE: 5 15:17:31 -91715.052447 75.266161 FIRE: 6 15:17:31 -91716.005351 56.994868 FIRE: 7 15:17:31 -91717.118273 30.236627 FIRE: 8 15:17:31 -91717.541482 22.529377 FIRE: 9 15:17:31 -91717.561740 21.589170 FIRE: 10 15:17:31 -91717.597768 19.755670 FIRE: 11 15:17:31 -91717.641723 17.119103 FIRE: 12 15:17:31 -91717.684400 13.807749 FIRE: 13 15:17:31 -91717.717650 9.984934 FIRE: 14 15:17:31 -91717.736816 5.871398 FIRE: 15 15:17:31 -91717.742865 6.648737 FIRE: 16 15:17:31 -91717.743378 6.540836 FIRE: 17 15:17:31 -91717.744375 6.327241 FIRE: 18 15:17:31 -91717.745804 6.012465 FIRE: 19 15:17:31 -91717.747589 5.603468 FIRE: 20 15:17:31 -91717.749636 5.109908 FIRE: 21 15:17:32 -91717.751844 4.544638 FIRE: 22 15:17:32 -91717.754106 3.924725 FIRE: 23 15:17:32 -91717.756549 3.274606 FIRE: 24 15:17:32 -91717.759041 2.553409 FIRE: 25 15:17:32 -91717.761411 2.256481 FIRE: 26 15:17:32 -91717.763497 2.225853 FIRE: 27 15:17:32 -91717.765231 2.108550 FIRE: 28 15:17:32 -91717.766725 2.708036 FIRE: 29 15:17:32 -91717.768260 3.176020 FIRE: 30 15:17:32 -91717.770144 3.292122 FIRE: 31 15:17:32 -91717.772503 2.951026 FIRE: 32 15:17:32 -91717.775081 2.089509 FIRE: 33 15:17:32 -91717.777202 1.276613 FIRE: 34 15:17:32 -91717.778250 1.869465 FIRE: 35 15:17:32 -91717.778541 2.049653 FIRE: 36 15:17:32 -91717.778711 1.977645 FIRE: 37 15:17:32 -91717.779023 1.844970 FIRE: 38 15:17:32 -91717.779423 1.652456 FIRE: 39 15:17:32 -91717.779847 1.407521 FIRE: 40 15:17:32 -91717.780229 1.119626 FIRE: 41 15:17:32 -91717.780519 0.800600 FIRE: 42 15:17:32 -91717.780695 0.593816 FIRE: 43 15:17:32 -91717.780777 0.770588 FIRE: 44 15:17:32 -91717.780798 0.981383 FIRE: 45 15:17:33 -91717.780808 0.963319 FIRE: 46 15:17:33 -91717.780828 0.927542 FIRE: 47 15:17:33 -91717.780856 0.874756 FIRE: 48 15:17:33 -91717.780891 0.806014 FIRE: 49 15:17:33 -91717.780930 0.722722 FIRE: 50 15:17:33 -91717.780970 0.652332 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101388 Iterations: 225 Function evaluations: 442 Current VFE: 305.10138844299945 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448110902218 Current Relaxation Volume: 0.12619756885048616 Current Cell: [[ 4.26098963e+00 0.00000000e+00 0.00000000e+00] [-2.13049543e+00 3.69012602e+00 0.00000000e+00] [ 1.69430432e-06 -6.89572469e-06 6.84223450e+00]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 15:18:06 -91717.780971 0.652184 FIRE: 1 15:18:06 -91709.935174 170.515797 FIRE: 2 15:18:06 -91257.003460 1356.863425 FIRE: 3 15:18:06 -91707.415391 168.919281 FIRE: 4 15:18:06 -91616.461591 626.705049 FIRE: 5 15:18:06 -91714.762384 111.399198 FIRE: 6 15:18:06 -91716.188595 80.580875 FIRE: 7 15:18:06 -91717.561671 27.868794 FIRE: 8 15:18:06 -91717.478326 31.799995 FIRE: 9 15:18:07 -91717.517796 29.494668 FIRE: 10 15:18:07 -91717.585902 25.048904 FIRE: 11 15:18:07 -91717.663983 18.782448 FIRE: 12 15:18:07 -91717.730739 11.152683 FIRE: 13 15:18:07 -91717.768195 3.484624 FIRE: 14 15:18:07 -91717.767526 5.817032 FIRE: 15 15:18:07 -91717.767816 5.722342 FIRE: 16 15:18:07 -91717.768378 5.534668 FIRE: 17 15:18:07 -91717.769178 5.257432 FIRE: 18 15:18:07 -91717.770167 4.895791 FIRE: 19 15:18:07 -91717.771286 4.456659 FIRE: 20 15:18:07 -91717.772469 3.948800 FIRE: 21 15:18:07 -91717.773649 3.383087 FIRE: 22 15:18:07 -91717.774872 2.706870 FIRE: 23 15:18:07 -91717.776038 1.927249 FIRE: 24 15:18:07 -91717.777020 1.107247 FIRE: 25 15:18:07 -91717.777700 1.279745 FIRE: 26 15:18:07 -91717.778050 1.397983 FIRE: 27 15:18:07 -91717.778183 1.917326 FIRE: 28 15:18:07 -91717.778218 1.891948 FIRE: 29 15:18:07 -91717.778288 1.841611 FIRE: 30 15:18:07 -91717.778389 1.767171 FIRE: 31 15:18:07 -91717.778517 1.669941 FIRE: 32 15:18:07 -91717.778666 1.551736 FIRE: 33 15:18:07 -91717.778831 1.414926 FIRE: 34 15:18:07 -91717.779005 1.262563 FIRE: 35 15:18:07 -91717.779199 1.080731 FIRE: 36 15:18:07 -91717.779407 0.898828 FIRE: 37 15:18:07 -91717.779618 0.764401 FIRE: 38 15:18:07 -91717.779819 0.609855 FIRE: 39 15:18:08 -91717.779997 0.486315 FIRE: 40 15:18:08 -91717.780150 0.577397 FIRE: 41 15:18:08 -91717.780289 0.762027 FIRE: 42 15:18:08 -91717.780438 0.888892 FIRE: 43 15:18:08 -91717.780624 0.907613 FIRE: 44 15:18:08 -91717.780854 0.785465 FIRE: 45 15:18:08 -91717.781095 0.525991 FIRE: 46 15:18:08 -91717.781271 0.211967 FIRE: 47 15:18:08 -91717.781287 0.424219 FIRE: 48 15:18:08 -91717.781291 0.409035 FIRE: 49 15:18:08 -91717.781297 0.379303 FIRE: 50 15:18:08 -91717.781305 0.336301 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101055 Iterations: 149 Function evaluations: 330 Current VFE: 305.1010545643803 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58450042959846 Current Relaxation Volume: 0.12617824827420066 Current Cell: [[ 4.26098976e+00 0.00000000e+00 0.00000000e+00] [-2.13049586e+00 3.69012500e+00 0.00000000e+00] [ 1.74038027e-06 -6.89732593e-06 6.84223742e+00]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 15:18:26 -91717.781305 0.336673 FIRE: 1 15:18:26 -91716.079517 82.657060 FIRE: 2 15:18:26 -91196.854093 1485.136428 FIRE: 3 15:18:26 -91710.270006 119.857990 FIRE: 4 15:18:26 -91680.852159 354.215428 FIRE: 5 15:18:26 -91716.183408 73.970668 FIRE: 6 15:18:26 -91716.775624 55.641001 FIRE: 7 15:18:26 -91717.432909 24.528585 FIRE: 8 15:18:26 -91717.626839 17.344401 FIRE: 9 15:18:26 -91717.641123 16.402016 FIRE: 10 15:18:26 -91717.666404 14.576871 FIRE: 11 15:18:26 -91717.696964 11.985053 FIRE: 12 15:18:26 -91717.726153 8.794175 FIRE: 13 15:18:26 -91717.748191 5.704436 FIRE: 14 15:18:26 -91717.759986 3.892113 FIRE: 15 15:18:26 -91717.762704 6.551284 FIRE: 16 15:18:26 -91717.763081 6.445561 FIRE: 17 15:18:26 -91717.763813 6.235936 FIRE: 18 15:18:27 -91717.764858 5.926075 FIRE: 19 15:18:27 -91717.766155 5.521487 FIRE: 20 15:18:27 -91717.767632 5.029521 FIRE: 21 15:18:27 -91717.769207 4.459382 FIRE: 22 15:18:27 -91717.770794 3.822217 FIRE: 23 15:18:27 -91717.772468 3.055765 FIRE: 24 15:18:27 -91717.774107 2.157988 FIRE: 25 15:18:27 -91717.775552 1.147205 FIRE: 26 15:18:27 -91717.776648 1.230558 FIRE: 27 15:18:27 -91717.777318 1.445579 FIRE: 28 15:18:27 -91717.777649 1.972372 FIRE: 29 15:18:27 -91717.777858 2.591094 FIRE: 30 15:18:27 -91717.777919 2.549534 FIRE: 31 15:18:27 -91717.778039 2.467152 FIRE: 32 15:18:27 -91717.778210 2.345434 FIRE: 33 15:18:27 -91717.778421 2.186625 FIRE: 34 15:18:27 -91717.778661 1.993747 FIRE: 35 15:18:27 -91717.778916 1.770654 FIRE: 36 15:18:27 -91717.779172 1.522168 FIRE: 37 15:18:27 -91717.779440 1.225321 FIRE: 38 15:18:27 -91717.779698 0.883872 FIRE: 39 15:18:27 -91717.779921 0.525053 FIRE: 40 15:18:27 -91717.780082 0.318964 FIRE: 41 15:18:27 -91717.780174 0.592428 FIRE: 42 15:18:27 -91717.780222 0.891704 FIRE: 43 15:18:27 -91717.780277 1.099959 FIRE: 44 15:18:27 -91717.780392 1.196219 FIRE: 45 15:18:27 -91717.780604 1.122833 FIRE: 46 15:18:27 -91717.780893 0.865585 FIRE: 47 15:18:27 -91717.781167 0.443403 FIRE: 48 15:18:28 -91717.781280 0.238855 FIRE: 49 15:18:28 -91717.781281 0.230233 FIRE: 50 15:18:28 -91717.781284 0.213349 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101075 Iterations: 155 Function evaluations: 333 Current VFE: 305.10107537850854 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448044885273 Current Relaxation Volume: 0.12619822901993416 Current Cell: [[ 4.26098980e+00 0.00000000e+00 0.00000000e+00] [-2.13049477e+00 3.69012512e+00 0.00000000e+00] [ 1.81409251e-06 -6.78717160e-06 6.84223586e+00]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 15:18:46 -91717.781284 0.213219 FIRE: 1 15:18:46 -91716.973134 53.303469 FIRE: 2 15:18:46 -91182.595747 1508.141470 FIRE: 3 15:18:46 -91710.408540 102.705027 FIRE: 4 15:18:46 -91687.805086 336.073796 FIRE: 5 15:18:46 -91716.594307 54.854160 FIRE: 6 15:18:46 -91716.995306 40.761506 FIRE: 7 15:18:46 -91717.452777 16.636779 FIRE: 8 15:18:46 -91717.617956 13.886452 FIRE: 9 15:18:46 -91717.629159 12.969215 FIRE: 10 15:18:46 -91717.649322 11.202636 FIRE: 11 15:18:46 -91717.674514 9.699611 FIRE: 12 15:18:46 -91717.700111 7.939239 FIRE: 13 15:18:46 -91717.721996 5.935244 FIRE: 14 15:18:46 -91717.737729 3.827563 FIRE: 15 15:18:46 -91717.747330 5.177882 FIRE: 16 15:18:46 -91717.753270 6.531892 FIRE: 17 15:18:46 -91717.757441 6.765370 FIRE: 18 15:18:46 -91717.761033 6.251744 FIRE: 19 15:18:46 -91717.762923 4.336062 FIRE: 20 15:18:46 -91717.763483 4.200792 FIRE: 21 15:18:46 -91717.764552 3.935188 FIRE: 22 15:18:47 -91717.766029 3.549293 FIRE: 23 15:18:47 -91717.767782 3.058336 FIRE: 24 15:18:47 -91717.769662 2.482841 FIRE: 25 15:18:47 -91717.771520 2.042403 FIRE: 26 15:18:47 -91717.773234 1.601718 FIRE: 27 15:18:47 -91717.774856 1.184870 FIRE: 28 15:18:47 -91717.776262 1.483221 FIRE: 29 15:18:47 -91717.777379 1.778911 FIRE: 30 15:18:47 -91717.778207 1.829843 FIRE: 31 15:18:47 -91717.778776 1.548609 FIRE: 32 15:18:47 -91717.779067 1.180116 FIRE: 33 15:18:47 -91717.779108 1.149384 FIRE: 34 15:18:47 -91717.779188 1.089046 FIRE: 35 15:18:47 -91717.779300 1.001451 FIRE: 36 15:18:47 -91717.779438 0.890338 FIRE: 37 15:18:47 -91717.779591 0.812049 FIRE: 38 15:18:47 -91717.779750 0.729213 FIRE: 39 15:18:47 -91717.779908 0.638285 FIRE: 40 15:18:47 -91717.780071 0.531618 FIRE: 41 15:18:47 -91717.780230 0.411056 FIRE: 42 15:18:47 -91717.780378 0.387474 FIRE: 43 15:18:47 -91717.780513 0.497611 FIRE: 44 15:18:47 -91717.780639 0.579468 FIRE: 45 15:18:47 -91717.780761 0.589431 FIRE: 46 15:18:47 -91717.780880 0.502477 FIRE: 47 15:18:47 -91717.780984 0.336061 FIRE: 48 15:18:47 -91717.781059 0.272786 FIRE: 49 15:18:47 -91717.781109 0.475963 FIRE: 50 15:18:47 -91717.781164 0.535727 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101196 Iterations: 156 Function evaluations: 341 Current VFE: 305.10119591487455 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58449578717745 Current Relaxation Volume: 0.12618289069521893 Current Cell: [[ 4.26098990e+00 0.00000000e+00 0.00000000e+00] [-2.13049439e+00 3.69012539e+00 0.00000000e+00] [ 1.84454753e-06 -6.89364712e-06 6.84223617e+00]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 15:19:06 -91717.781164 0.535790 FIRE: 1 15:19:06 -91712.708201 132.853020 FIRE: 2 15:19:06 -91265.541362 1352.247469 FIRE: 3 15:19:06 -91699.950257 207.348251 FIRE: 4 15:19:06 -91593.865001 679.075907 FIRE: 5 15:19:06 -91713.319120 130.386331 FIRE: 6 15:19:06 -91715.283685 95.083212 FIRE: 7 15:19:06 -91717.237540 34.775245 FIRE: 8 15:19:06 -91717.307805 37.382551 FIRE: 9 15:19:06 -91717.362117 34.794427 FIRE: 10 15:19:06 -91717.456601 29.804198 FIRE: 11 15:19:06 -91717.566854 22.773666 FIRE: 12 15:19:06 -91717.664927 14.225691 FIRE: 13 15:19:06 -91717.727249 7.926623 FIRE: 14 15:19:06 -91717.742976 7.132878 FIRE: 15 15:19:07 -91717.743564 7.027676 FIRE: 16 15:19:07 -91717.744712 6.819082 FIRE: 17 15:19:07 -91717.746372 6.510796 FIRE: 18 15:19:07 -91717.748471 6.108482 FIRE: 19 15:19:07 -91717.750921 5.619827 FIRE: 20 15:19:07 -91717.753621 5.054628 FIRE: 21 15:19:07 -91717.756464 4.424936 FIRE: 22 15:19:07 -91717.759650 3.670826 FIRE: 23 15:19:07 -91717.763065 3.322551 FIRE: 24 15:19:07 -91717.766535 3.236812 FIRE: 25 15:19:07 -91717.769842 3.082282 FIRE: 26 15:19:07 -91717.772757 2.821867 FIRE: 27 15:19:07 -91717.775114 2.411944 FIRE: 28 15:19:07 -91717.776848 2.190261 FIRE: 29 15:19:07 -91717.777945 2.460102 FIRE: 30 15:19:07 -91717.778324 2.256274 FIRE: 31 15:19:07 -91717.778386 2.211021 FIRE: 32 15:19:07 -91717.778506 2.121680 FIRE: 33 15:19:07 -91717.778674 1.990622 FIRE: 34 15:19:07 -91717.778881 1.821479 FIRE: 35 15:19:07 -91717.779111 1.619238 FIRE: 36 15:19:07 -91717.779350 1.390465 FIRE: 37 15:19:07 -91717.779584 1.143822 FIRE: 38 15:19:07 -91717.779822 0.864831 FIRE: 39 15:19:07 -91717.780047 0.579476 FIRE: 40 15:19:07 -91717.780242 0.559339 FIRE: 41 15:19:07 -91717.780399 0.690585 FIRE: 42 15:19:07 -91717.780525 0.851903 FIRE: 43 15:19:07 -91717.780640 0.909007 FIRE: 44 15:19:07 -91717.780758 0.832830 FIRE: 45 15:19:08 -91717.780875 0.651419 FIRE: 46 15:19:08 -91717.780955 0.368669 FIRE: 47 15:19:08 -91717.780963 0.465664 FIRE: 48 15:19:08 -91717.780971 0.457297 FIRE: 49 15:19:08 -91717.780986 0.440762 FIRE: 50 15:19:08 -91717.781008 0.416464 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101351 Iterations: 152 Function evaluations: 339 Current VFE: 305.10135129030095 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58447710563215 Current Relaxation Volume: 0.1262015722405181 Current Cell: [[ 4.26099027e+00 0.00000000e+00 0.00000000e+00] [-2.13049487e+00 3.69012576e+00 0.00000000e+00] [ 1.89700427e-06 -6.83125819e-06 6.84223370e+00]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 15:19:26 -91717.781008 0.416291 FIRE: 1 15:19:26 -91715.250693 49.929911 FIRE: 2 15:19:26 -91414.400636 949.754037 FIRE: 3 15:19:26 -91630.388561 536.377279 FIRE: 4 15:19:26 -91500.433223 1005.456816 FIRE: 5 15:19:26 -91711.046995 177.661564 FIRE: 6 15:19:26 -91714.020751 132.346727 FIRE: 7 15:19:26 -91717.006550 55.540872 FIRE: 8 15:19:26 -91717.101560 46.700433 FIRE: 9 15:19:27 -91717.179503 43.692869 FIRE: 10 15:19:27 -91717.314694 37.892170 FIRE: 11 15:19:27 -91717.471455 29.724364 FIRE: 12 15:19:27 -91717.609040 19.850924 FIRE: 13 15:19:27 -91717.693300 9.519961 FIRE: 14 15:19:27 -91717.709221 11.792453 FIRE: 15 15:19:27 -91717.710075 11.665308 FIRE: 16 15:19:27 -91717.711743 11.412850 FIRE: 17 15:19:27 -91717.714154 11.038800 FIRE: 18 15:19:27 -91717.717200 10.548802 FIRE: 19 15:19:27 -91717.720755 9.950454 FIRE: 20 15:19:27 -91717.724672 9.253370 FIRE: 21 15:19:27 -91717.728803 8.469276 FIRE: 22 15:19:27 -91717.733446 7.517624 FIRE: 23 15:19:27 -91717.738462 6.387724 FIRE: 24 15:19:27 -91717.743653 5.082439 FIRE: 25 15:19:27 -91717.748793 3.629015 FIRE: 26 15:19:27 -91717.753709 3.629445 FIRE: 27 15:19:27 -91717.758365 3.705552 FIRE: 28 15:19:27 -91717.762868 3.603001 FIRE: 29 15:19:27 -91717.767323 3.160630 FIRE: 30 15:19:27 -91717.771550 2.611581 FIRE: 31 15:19:27 -91717.774867 2.551204 FIRE: 32 15:19:27 -91717.776305 2.156615 FIRE: 33 15:19:27 -91717.776396 2.139339 FIRE: 34 15:19:27 -91717.776572 2.104755 FIRE: 35 15:19:27 -91717.776826 2.052764 FIRE: 36 15:19:27 -91717.777143 1.983177 FIRE: 37 15:19:27 -91717.777509 1.895718 FIRE: 38 15:19:27 -91717.777906 1.790040 FIRE: 39 15:19:28 -91717.778317 1.665768 FIRE: 40 15:19:28 -91717.778764 1.506472 FIRE: 41 15:19:28 -91717.779224 1.304276 FIRE: 42 15:19:28 -91717.779663 1.050859 FIRE: 43 15:19:28 -91717.780037 0.739649 FIRE: 44 15:19:28 -91717.780305 0.372883 FIRE: 45 15:19:28 -91717.780447 0.492403 FIRE: 46 15:19:28 -91717.780481 0.742010 FIRE: 47 15:19:28 -91717.780491 0.732706 FIRE: 48 15:19:28 -91717.780510 0.714228 FIRE: 49 15:19:28 -91717.780539 0.686833 FIRE: 50 15:19:28 -91717.780575 0.650915 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101785 Iterations: 149 Function evaluations: 327 Current VFE: 305.1017848940246 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448136989837 Current Relaxation Volume: 0.1261973079742944 Current Cell: [[ 4.26099010e+00 0.00000000e+00 0.00000000e+00] [-2.13049505e+00 3.69012552e+00 0.00000000e+00] [ 1.87046117e-06 -7.07340742e-06 6.84223469e+00]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 15:19:46 -91717.780575 0.650878 FIRE: 1 15:19:46 -91714.670653 67.633062 FIRE: 2 15:19:46 -91531.219342 514.615684 FIRE: 3 15:19:46 -91703.317753 113.205971 FIRE: 4 15:19:46 -91628.917522 318.001168 FIRE: 5 15:19:46 -91712.196814 84.815316 FIRE: 6 15:19:46 -91714.440545 64.947263 FIRE: 7 15:19:46 -91716.784900 30.734588 FIRE: 8 15:19:46 -91717.209437 20.984836 FIRE: 9 15:19:46 -91717.277528 19.546845 FIRE: 10 15:19:46 -91717.395100 16.788451 FIRE: 11 15:19:46 -91717.530304 12.950238 FIRE: 12 15:19:46 -91717.647304 9.222255 FIRE: 13 15:19:46 -91717.717054 6.349291 FIRE: 14 15:19:46 -91717.728920 5.650895 FIRE: 15 15:19:46 -91717.729841 5.582211 FIRE: 16 15:19:46 -91717.731631 5.446036 FIRE: 17 15:19:46 -91717.734187 5.244757 FIRE: 18 15:19:46 -91717.737369 4.981961 FIRE: 19 15:19:46 -91717.741001 4.663995 FIRE: 20 15:19:46 -91717.744891 4.299006 FIRE: 21 15:19:46 -91717.748839 3.891820 FIRE: 22 15:19:46 -91717.753046 3.403546 FIRE: 23 15:19:46 -91717.757244 2.835464 FIRE: 24 15:19:47 -91717.761093 2.204619 FIRE: 25 15:19:47 -91717.764252 1.803629 FIRE: 26 15:19:47 -91717.766550 1.759361 FIRE: 27 15:19:47 -91717.768123 1.739361 FIRE: 28 15:19:47 -91717.769369 2.115364 FIRE: 29 15:19:47 -91717.770690 2.347278 FIRE: 30 15:19:47 -91717.772207 2.278446 FIRE: 31 15:19:47 -91717.773603 1.888224 FIRE: 32 15:19:47 -91717.774350 1.930202 FIRE: 33 15:19:47 -91717.774513 1.895740 FIRE: 34 15:19:47 -91717.774828 1.827414 FIRE: 35 15:19:47 -91717.775276 1.726427 FIRE: 36 15:19:47 -91717.775829 1.594569 FIRE: 37 15:19:47 -91717.776452 1.434215 FIRE: 38 15:19:47 -91717.777109 1.248314 FIRE: 39 15:19:47 -91717.777759 1.040400 FIRE: 40 15:19:47 -91717.778424 0.849493 FIRE: 41 15:19:47 -91717.779042 0.653079 FIRE: 42 15:19:47 -91717.779530 0.420117 FIRE: 43 15:19:47 -91717.779804 0.305888 FIRE: 44 15:19:47 -91717.779831 0.548874 FIRE: 45 15:19:47 -91717.779838 0.543590 FIRE: 46 15:19:47 -91717.779852 0.533082 FIRE: 47 15:19:47 -91717.779873 0.517471 FIRE: 48 15:19:47 -91717.779900 0.496943 FIRE: 49 15:19:47 -91717.779931 0.471751 FIRE: 50 15:19:47 -91717.779967 0.442216 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.102391 Iterations: 220 Function evaluations: 433 Current VFE: 305.1023912621604 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58450701896439 Current Relaxation Volume: 0.12617165890827664 Current Cell: [[ 4.26098997e+00 0.00000000e+00 0.00000000e+00] [-2.13049500e+00 3.69012559e+00 0.00000000e+00] [ 5.16988770e-06 1.56422036e-05 6.84223641e+00]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 15:20:11 -91717.779968 0.442215 FIRE: 1 15:20:11 -91715.222140 50.837500 FIRE: 2 15:20:11 -91479.736361 535.079061 FIRE: 3 15:20:11 -91670.098604 203.023598 FIRE: 4 15:20:11 -91395.168475 515.894788 FIRE: 5 15:20:11 -91702.501397 121.569097 FIRE: 6 15:20:11 -91710.242718 85.308567 FIRE: 7 15:20:11 -91717.088922 26.468098 FIRE: 8 15:20:11 -91715.458681 45.626520 FIRE: 9 15:20:11 -91715.784131 42.234279 FIRE: 10 15:20:11 -91716.338616 35.706101 FIRE: 11 15:20:11 -91716.958008 26.535417 FIRE: 12 15:20:11 -91717.459380 15.416649 FIRE: 13 15:20:11 -91717.695908 3.956129 FIRE: 14 15:20:11 -91717.613466 9.691139 FIRE: 15 15:20:11 -91717.617569 9.516873 FIRE: 16 15:20:11 -91717.625482 9.171761 FIRE: 17 15:20:11 -91717.636643 8.662644 FIRE: 18 15:20:11 -91717.650259 7.999755 FIRE: 19 15:20:11 -91717.665374 7.196720 FIRE: 20 15:20:12 -91717.680936 6.272554 FIRE: 21 15:20:12 -91717.695882 5.248098 FIRE: 22 15:20:12 -91717.710500 4.115872 FIRE: 23 15:20:12 -91717.723068 3.332598 FIRE: 24 15:20:12 -91717.731581 2.440842 FIRE: 25 15:20:12 -91717.734666 2.858152 FIRE: 26 15:20:12 -91717.734796 2.849570 FIRE: 27 15:20:12 -91717.735053 2.832477 FIRE: 28 15:20:12 -91717.735434 2.807021 FIRE: 29 15:20:12 -91717.735934 2.773431 FIRE: 30 15:20:12 -91717.736544 2.732023 FIRE: 31 15:20:12 -91717.737257 2.683203 FIRE: 32 15:20:12 -91717.738062 2.627468 FIRE: 33 15:20:12 -91717.739049 2.558456 FIRE: 34 15:20:12 -91717.740241 2.474229 FIRE: 35 15:20:12 -91717.741659 2.373021 FIRE: 36 15:20:12 -91717.743320 2.253551 FIRE: 37 15:20:12 -91717.745241 2.115468 FIRE: 38 15:20:12 -91717.747438 1.959939 FIRE: 39 15:20:12 -91717.749931 1.790304 FIRE: 40 15:20:12 -91717.752748 1.784547 FIRE: 41 15:20:12 -91717.755927 1.762770 FIRE: 42 15:20:12 -91717.759494 1.692475 FIRE: 43 15:20:12 -91717.763424 1.558108 FIRE: 44 15:20:12 -91717.767573 1.346951 FIRE: 45 15:20:12 -91717.771610 1.055038 FIRE: 46 15:20:12 -91717.775050 0.839093 FIRE: 47 15:20:12 -91717.777460 0.727317 FIRE: 48 15:20:12 -91717.778659 0.686295 FIRE: 49 15:20:13 -91717.778422 0.383841 FIRE: 50 15:20:13 -91717.778443 0.378499 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.103915 Iterations: 209 Function evaluations: 416 Current VFE: 305.10391461793915 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58446738933414 Current Relaxation Volume: 0.1262112885385278 Current Cell: [[ 4.26098982e+00 0.00000000e+00 0.00000000e+00] [-2.13049486e+00 3.69012467e+00 0.00000000e+00] [ 1.05545913e-05 -1.52222137e-05 6.84223583e+00]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 15:20:35 -91717.778445 0.378710 FIRE: 1 15:20:35 -91715.915974 27.868109 FIRE: 2 15:20:35 -91296.560074 616.116287 FIRE: 3 15:20:35 -91684.011726 184.684440 FIRE: 4 15:20:35 -91359.882180 647.345718 FIRE: 5 15:20:35 -91699.301623 142.426212 FIRE: 6 15:20:35 -91708.404333 99.513904 FIRE: 7 15:20:35 -91716.467938 28.061572 FIRE: 8 15:20:36 -91714.671876 55.311543 FIRE: 9 15:20:36 -91715.061598 51.160605 FIRE: 10 15:20:36 -91715.727308 43.180850 FIRE: 11 15:20:36 -91716.475469 31.984677 FIRE: 12 15:20:36 -91717.090756 18.454337 FIRE: 13 15:20:36 -91717.402320 7.073705 FIRE: 14 15:20:36 -91717.360656 11.710789 FIRE: 15 15:20:36 -91717.366196 11.508555 FIRE: 16 15:20:36 -91717.376948 11.108136 FIRE: 17 15:20:36 -91717.392283 10.517752 FIRE: 18 15:20:36 -91717.411318 9.749921 FIRE: 19 15:20:36 -91717.432984 8.821656 FIRE: 20 15:20:36 -91717.456110 7.754886 FIRE: 21 15:20:36 -91717.479525 7.080617 FIRE: 22 15:20:36 -91717.504458 6.295657 FIRE: 23 15:20:36 -91717.529494 5.379007 FIRE: 24 15:20:36 -91717.553036 4.348035 FIRE: 25 15:20:36 -91717.573980 4.768422 FIRE: 26 15:20:36 -91717.592704 5.270862 FIRE: 27 15:20:36 -91717.611589 5.546476 FIRE: 28 15:20:36 -91717.634302 5.496060 FIRE: 29 15:20:36 -91717.663870 5.446031 FIRE: 30 15:20:36 -91717.699974 4.476259 FIRE: 31 15:20:36 -91717.736422 3.195402 FIRE: 32 15:20:36 -91717.761311 2.012220 FIRE: 33 15:20:36 -91717.766702 4.036742 FIRE: 34 15:20:36 -91717.767446 3.910463 FIRE: 35 15:20:36 -91717.768807 3.663088 FIRE: 36 15:20:36 -91717.770554 3.304703 FIRE: 37 15:20:36 -91717.772397 2.849817 FIRE: 38 15:20:37 -91717.774036 2.316850 FIRE: 39 15:20:37 -91717.775227 1.728229 FIRE: 40 15:20:37 -91717.775847 1.122292 FIRE: 41 15:20:37 -91717.775955 1.384674 FIRE: 42 15:20:37 -91717.775975 1.374803 FIRE: 43 15:20:37 -91717.776016 1.355174 FIRE: 44 15:20:37 -91717.776075 1.326023 FIRE: 45 15:20:37 -91717.776151 1.287702 FIRE: 46 15:20:37 -91717.776241 1.240692 FIRE: 47 15:20:37 -91717.776341 1.185599 FIRE: 48 15:20:37 -91717.776451 1.123167 FIRE: 49 15:20:37 -91717.776577 1.046633 FIRE: 50 15:20:37 -91717.776720 0.954519 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.105635 Iterations: 212 Function evaluations: 438 Current VFE: 305.1056354354805 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58447794332801 Current Relaxation Volume: 0.12620073454465341 Current Cell: [[ 4.26099005e+00 0.00000000e+00 0.00000000e+00] [-2.13049653e+00 3.69012475e+00 0.00000000e+00] [ 2.78832715e-05 2.76114388e-05 6.84223598e+00]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 15:21:01 -91717.776724 0.954501 FIRE: 1 15:21:01 -91708.160792 111.087324 FIRE: 2 15:21:01 -91261.360390 710.716178 FIRE: 3 15:21:01 -91701.932809 150.066691 FIRE: 4 15:21:01 -91512.558354 518.128424 FIRE: 5 15:21:01 -91707.946153 104.304174 FIRE: 6 15:21:01 -91712.890766 73.510724 FIRE: 7 15:21:01 -91717.281014 26.204736 FIRE: 8 15:21:01 -91716.298437 40.088189 FIRE: 9 15:21:01 -91716.505529 37.598196 FIRE: 10 15:21:01 -91716.858592 32.788268 FIRE: 11 15:21:01 -91717.253546 25.984537 FIRE: 12 15:21:01 -91717.574317 17.642209 FIRE: 13 15:21:01 -91717.727662 8.297746 FIRE: 14 15:21:01 -91717.679588 10.017703 FIRE: 15 15:21:01 -91717.682124 9.879171 FIRE: 16 15:21:01 -91717.687014 9.604461 FIRE: 17 15:21:01 -91717.693905 9.198209 FIRE: 18 15:21:01 -91717.702301 8.667229 FIRE: 19 15:21:01 -91717.711601 8.020367 FIRE: 20 15:21:02 -91717.721145 7.268318 FIRE: 21 15:21:02 -91717.730262 6.423433 FIRE: 22 15:21:02 -91717.739089 5.398684 FIRE: 23 15:21:02 -91717.746502 4.181519 FIRE: 24 15:21:02 -91717.751146 3.030242 FIRE: 25 15:21:02 -91717.752002 3.682441 FIRE: 26 15:21:02 -91717.752057 3.666217 FIRE: 27 15:21:02 -91717.752166 3.633888 FIRE: 28 15:21:02 -91717.752327 3.585692 FIRE: 29 15:21:02 -91717.752536 3.521990 FIRE: 30 15:21:02 -91717.752787 3.443270 FIRE: 31 15:21:02 -91717.753076 3.350146 FIRE: 32 15:21:02 -91717.753397 3.243366 FIRE: 33 15:21:02 -91717.753780 3.110419 FIRE: 34 15:21:02 -91717.754228 2.947028 FIRE: 35 15:21:02 -91717.754739 2.748999 FIRE: 36 15:21:02 -91717.755306 2.512785 FIRE: 37 15:21:02 -91717.755919 2.236476 FIRE: 38 15:21:02 -91717.756565 1.921377 FIRE: 39 15:21:02 -91717.757235 1.574251 FIRE: 40 15:21:02 -91717.757931 1.411027 FIRE: 41 15:21:02 -91717.758671 1.295452 FIRE: 42 15:21:02 -91717.759484 1.110933 FIRE: 43 15:21:02 -91717.760394 0.853803 FIRE: 44 15:21:02 -91717.761395 0.677767 FIRE: 45 15:21:02 -91717.762443 0.672429 FIRE: 46 15:21:02 -91717.763495 0.764229 FIRE: 47 15:21:02 -91717.764604 0.940467 FIRE: 48 15:21:02 -91717.765948 1.134378 FIRE: 49 15:21:02 -91717.767671 1.103129 FIRE: 50 15:21:03 -91717.769654 0.822506 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.112682 Iterations: 309 Function evaluations: 567 Current VFE: 305.1126818058983 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448637343155 Current Relaxation Volume: 0.12619230444111906 Current Cell: [[ 4.26098850e+00 0.00000000e+00 0.00000000e+00] [-2.13049661e+00 3.69012404e+00 0.00000000e+00] [-5.14038413e-05 -5.28566671e-05 6.84224032e+00]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax FIRE: 0 15:21:33 -91717.769678 0.821688 FIRE: 1 15:21:34 -91714.480315 73.205127 FIRE: 2 15:21:34 -91374.681753 776.414897 FIRE: 3 15:21:34 -91639.319909 418.971095 FIRE: 4 15:21:34 -91458.927050 626.989591 FIRE: 5 15:21:34 -91705.345171 129.531297 FIRE: 6 15:21:34 -91711.652170 91.883050 FIRE: 7 15:21:34 -91717.222489 28.296608 FIRE: 8 15:21:34 -91715.871035 46.843963 FIRE: 9 15:21:34 -91716.137415 43.324789 FIRE: 10 15:21:34 -91716.591166 36.567337 FIRE: 11 15:21:34 -91717.097786 27.072508 FIRE: 12 15:21:34 -91717.507345 15.558330 FIRE: 13 15:21:34 -91717.699355 3.549500 FIRE: 14 15:21:34 -91717.626980 10.323260 FIRE: 15 15:21:34 -91717.630312 10.138174 FIRE: 16 15:21:34 -91717.636732 9.771656 FIRE: 17 15:21:34 -91717.645770 9.230997 FIRE: 18 15:21:34 -91717.656768 8.527091 FIRE: 19 15:21:34 -91717.668924 7.674457 FIRE: 20 15:21:34 -91717.681360 6.691419 FIRE: 21 15:21:34 -91717.693186 5.600817 FIRE: 22 15:21:34 -91717.704549 4.306627 FIRE: 23 15:21:34 -91717.713939 2.845012 FIRE: 24 15:21:34 -91717.719549 1.600231 FIRE: 25 15:21:34 -91717.720077 1.958125 FIRE: 26 15:21:34 -91717.720151 1.945372 FIRE: 27 15:21:34 -91717.720296 1.920072 FIRE: 28 15:21:34 -91717.720509 1.882649 FIRE: 29 15:21:34 -91717.720787 1.833758 FIRE: 30 15:21:35 -91717.721122 1.774299 FIRE: 31 15:21:35 -91717.721508 1.705438 FIRE: 32 15:21:35 -91717.721938 1.628624 FIRE: 33 15:21:35 -91717.722453 1.536499 FIRE: 34 15:21:35 -91717.723060 1.429187 FIRE: 35 15:21:35 -91717.723758 1.309050 FIRE: 36 15:21:35 -91717.724544 1.182307 FIRE: 37 15:21:35 -91717.725413 1.112937 FIRE: 38 15:21:35 -91717.726361 1.072594 FIRE: 39 15:21:35 -91717.727393 1.053418 FIRE: 40 15:21:35 -91717.728535 1.050587 FIRE: 41 15:21:35 -91717.729838 1.089094 FIRE: 42 15:21:35 -91717.731369 1.072466 FIRE: 43 15:21:35 -91717.733189 1.030162 FIRE: 44 15:21:35 -91717.735308 0.928236 FIRE: 45 15:21:35 -91717.737657 0.750141 FIRE: 46 15:21:35 -91717.740131 0.674911 FIRE: 47 15:21:35 -91717.742725 0.805690 FIRE: 48 15:21:35 -91717.745651 0.933960 FIRE: 49 15:21:35 -91717.749156 0.974762 FIRE: 50 15:21:35 -91717.753184 0.807562 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.129111 Iterations: 324 Function evaluations: 579 Current VFE: 305.1291112076433 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.5844806198644 Current Relaxation Volume: 0.12619805800827066 Current Cell: [[ 4.26098931e+00 0.00000000e+00 0.00000000e+00] [-2.13049872e+00 3.69012606e+00 0.00000000e+00] [ 7.51431031e-05 8.22705776e-05 6.84223491e+00]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax FIRE: 0 15:22:07 -91717.753249 0.805684 FIRE: 1 15:22:07 -91714.008879 62.374336 FIRE: 2 15:22:07 -91373.682791 706.442541 FIRE: 3 15:22:07 -91649.004474 273.831386 FIRE: 4 15:22:07 -91431.742123 568.938426 FIRE: 5 15:22:07 -91703.420661 123.171115 FIRE: 6 15:22:07 -91710.308172 92.893629 FIRE: 7 15:22:07 -91716.478452 40.176794 FIRE: 8 15:22:07 -91715.306861 53.318494 FIRE: 9 15:22:07 -91715.596817 50.486704 FIRE: 10 15:22:07 -91716.093402 45.011104 FIRE: 11 15:22:07 -91716.654696 37.253409 FIRE: 12 15:22:07 -91717.122590 27.723486 FIRE: 13 15:22:07 -91717.371695 17.055255 FIRE: 14 15:22:07 -91717.365794 15.466386 FIRE: 15 15:22:07 -91717.370130 15.298675 FIRE: 16 15:22:07 -91717.378565 14.965923 FIRE: 17 15:22:07 -91717.390644 14.473499 FIRE: 18 15:22:07 -91717.405723 13.829483 FIRE: 19 15:22:07 -91717.423024 13.044682 FIRE: 20 15:22:07 -91717.441690 12.132700 FIRE: 21 15:22:07 -91717.460858 11.110136 FIRE: 22 15:22:08 -91717.481675 9.874693 FIRE: 23 15:22:08 -91717.503182 9.076189 FIRE: 24 15:22:08 -91717.524229 9.498683 FIRE: 25 15:22:08 -91717.543885 9.786791 FIRE: 26 15:22:08 -91717.562060 9.807113 FIRE: 27 15:22:08 -91717.579913 9.413193 FIRE: 28 15:22:08 -91717.599441 8.470673 FIRE: 29 15:22:08 -91717.622106 6.871231 FIRE: 30 15:22:08 -91717.646866 4.559722 FIRE: 31 15:22:08 -91717.668548 2.177304 FIRE: 32 15:22:08 -91717.678836 2.257030 FIRE: 33 15:22:08 -91717.675623 5.177828 FIRE: 34 15:22:08 -91717.676510 5.052137 FIRE: 35 15:22:08 -91717.678169 4.805697 FIRE: 36 15:22:08 -91717.680393 4.448377 FIRE: 37 15:22:08 -91717.682921 3.994984 FIRE: 38 15:22:08 -91717.685489 3.465595 FIRE: 39 15:22:08 -91717.687885 2.886759 FIRE: 40 15:22:08 -91717.690005 2.293841 FIRE: 41 15:22:08 -91717.692063 1.850485 FIRE: 42 15:22:08 -91717.694190 1.895420 FIRE: 43 15:22:08 -91717.696684 1.805466 FIRE: 44 15:22:08 -91717.699874 1.687130 FIRE: 45 15:22:08 -91717.703893 1.495717 FIRE: 46 15:22:08 -91717.708454 1.101394 FIRE: 47 15:22:08 -91717.712915 0.998344 FIRE: 48 15:22:08 -91717.717038 1.587157 FIRE: 49 15:22:08 -91717.721732 1.911067 FIRE: 50 15:22:08 -91717.728075 1.730595 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.154150 Iterations: 315 Function evaluations: 582 Current VFE: 305.1541498534061 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58446610462615 Current Relaxation Volume: 0.12621257324651936 Current Cell: [[ 4.26098912e+00 0.00000000e+00 0.00000000e+00] [-2.13050227e+00 3.69012611e+00 0.00000000e+00] [-1.09777663e-04 -1.14920444e-04 6.84223421e+00]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax FIRE: 0 15:22:40 -91717.728210 1.728763 FIRE: 1 15:22:40 -91650.215918 284.292894 FIRE: 2 15:22:40 -91430.565041 542.802508 FIRE: 3 15:22:40 -91652.094313 260.022671 FIRE: 4 15:22:40 -91431.738580 536.766625 FIRE: 5 15:22:40 -91703.660217 119.240736 FIRE: 6 15:22:40 -91710.577055 83.909425 FIRE: 7 15:22:40 -91716.668747 24.166648 FIRE: 8 15:22:40 -91715.146863 45.463299 FIRE: 9 15:22:41 -91715.442166 42.111290 FIRE: 10 15:22:41 -91715.945414 35.660778 FIRE: 11 15:22:41 -91716.507921 26.600178 FIRE: 12 15:22:41 -91716.964057 15.620005 FIRE: 13 15:22:41 -91717.181232 4.393505 FIRE: 14 15:22:41 -91717.114144 10.287738 FIRE: 15 15:22:41 -91717.117967 10.113086 FIRE: 16 15:22:41 -91717.125354 9.767217 FIRE: 17 15:22:41 -91717.135809 9.257028 FIRE: 18 15:22:41 -91717.148634 8.592894 FIRE: 19 15:22:41 -91717.162983 7.788734 FIRE: 20 15:22:41 -91717.177935 6.862225 FIRE: 21 15:22:41 -91717.192566 5.835450 FIRE: 22 15:22:41 -91717.207348 4.617780 FIRE: 23 15:22:41 -91717.220937 3.277502 FIRE: 24 15:22:41 -91717.231858 2.697910 FIRE: 25 15:22:41 -91717.239242 2.830039 FIRE: 26 15:22:41 -91717.243877 3.816608 FIRE: 27 15:22:41 -91717.248459 4.945546 FIRE: 28 15:22:41 -91717.256758 5.624937 FIRE: 29 15:22:41 -91717.272280 5.707561 FIRE: 30 15:22:41 -91717.296533 5.083020 FIRE: 31 15:22:41 -91717.327219 3.735022 FIRE: 32 15:22:41 -91717.357948 2.000467 FIRE: 33 15:22:41 -91717.382996 2.614603 FIRE: 34 15:22:41 -91717.406852 3.921857 FIRE: 35 15:22:41 -91717.441520 3.952452 FIRE: 36 15:22:41 -91717.489292 2.433427 FIRE: 37 15:22:41 -91717.534348 1.973341 FIRE: 38 15:22:41 -91717.572397 3.694177 FIRE: 39 15:22:42 -91717.623731 2.941832 FIRE: 40 15:22:42 -91717.674074 1.652022 FIRE: 41 15:22:42 -91717.711075 3.126348 FIRE: 42 15:22:42 -91717.752623 0.833521 FIRE: 43 15:22:42 -91717.768362 2.747083 FIRE: 44 15:22:42 -91717.779473 0.919037 FIRE: 45 15:22:42 -91717.779931 0.627037 FIRE: 46 15:22:42 -91717.780317 0.294627 FIRE: 47 15:22:42 -91717.780333 0.504537 FIRE: 48 15:22:42 -91717.780376 0.467161 FIRE: 49 15:22:42 -91717.780450 0.396144 FIRE: 50 15:22:42 -91717.780533 0.299027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.101787 Iterations: 267 Function evaluations: 501 Current VFE: 305.10178721470584 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448264290728 Current Relaxation Volume: 0.126196034965389 Current Cell: [[ 4.26098887e+00 0.00000000e+00 0.00000000e+00] [-2.13049559e+00 3.69012425e+00 0.00000000e+00] [-9.99194307e-06 -1.08915055e-05 6.84223910e+00]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax FIRE: 0 15:23:09 -91717.780573 0.317529 FIRE: 1 15:23:09 -91713.350230 63.399360 FIRE: 2 15:23:09 -91199.544262 714.342233 FIRE: 3 15:23:09 -91712.630953 73.639247 FIRE: 4 15:23:09 -91645.980762 284.198300 FIRE: 5 15:23:09 -91714.412100 60.593483 FIRE: 6 15:23:09 -91716.131002 42.651623 FIRE: 7 15:23:09 -91717.644869 12.146439 FIRE: 8 15:23:10 -91717.267348 22.099075 FIRE: 9 15:23:10 -91717.340456 20.451298 FIRE: 10 15:23:10 -91717.464971 17.280748 FIRE: 11 15:23:10 -91717.603951 12.828089 FIRE: 12 15:23:10 -91717.716223 7.432074 FIRE: 13 15:23:10 -91717.768696 2.350741 FIRE: 14 15:23:10 -91717.748382 5.229692 FIRE: 15 15:23:10 -91717.749303 5.138660 FIRE: 16 15:23:10 -91717.751077 4.958317 FIRE: 17 15:23:10 -91717.753574 4.692080 FIRE: 18 15:23:10 -91717.756613 4.345015 FIRE: 19 15:23:10 -91717.759971 3.923767 FIRE: 20 15:23:10 -91717.763407 3.436487 FIRE: 21 15:23:10 -91717.766674 2.892798 FIRE: 22 15:23:10 -91717.769812 2.268271 FIRE: 23 15:23:10 -91717.772404 1.640099 FIRE: 24 15:23:10 -91717.773952 0.929355 FIRE: 25 15:23:10 -91717.774097 1.471422 FIRE: 26 15:23:10 -91717.774117 1.464387 FIRE: 27 15:23:10 -91717.774158 1.450379 FIRE: 28 15:23:10 -91717.774217 1.429526 FIRE: 29 15:23:10 -91717.774295 1.402025 FIRE: 30 15:23:10 -91717.774388 1.368144 FIRE: 31 15:23:10 -91717.774495 1.328223 FIRE: 32 15:23:10 -91717.774615 1.282682 FIRE: 33 15:23:10 -91717.774758 1.226356 FIRE: 34 15:23:10 -91717.774926 1.157730 FIRE: 35 15:23:10 -91717.775120 1.075506 FIRE: 36 15:23:10 -91717.775338 0.978914 FIRE: 37 15:23:10 -91717.775577 0.868214 FIRE: 38 15:23:11 -91717.775836 0.745372 FIRE: 39 15:23:11 -91717.776116 0.668298 FIRE: 40 15:23:11 -91717.776420 0.708241 FIRE: 41 15:23:11 -91717.776758 0.723742 FIRE: 42 15:23:11 -91717.777143 0.703143 FIRE: 43 15:23:11 -91717.777581 0.635635 FIRE: 44 15:23:11 -91717.778058 0.514255 FIRE: 45 15:23:11 -91717.778529 0.342894 FIRE: 46 15:23:11 -91717.778926 0.238827 FIRE: 47 15:23:11 -91717.779213 0.315409 FIRE: 48 15:23:11 -91717.779418 0.302710 FIRE: 49 15:23:11 -91717.779567 0.278230 FIRE: 50 15:23:11 -91717.779616 0.318042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.102744 Iterations: 171 Function evaluations: 362 Current VFE: 305.10274395476154 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448841744581 Current Relaxation Volume: 0.12619026042685277 Current Cell: [[ 4.26099029e+00 0.00000000e+00 0.00000000e+00] [-2.13049510e+00 3.69012516e+00 0.00000000e+00] [-1.01492197e-05 -1.05352788e-05 6.84223550e+00]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax FIRE: 0 15:23:31 -91717.779616 0.318093 FIRE: 1 15:23:31 -91717.070730 24.114857 FIRE: 2 15:23:31 -91248.737472 698.478222 FIRE: 3 15:23:31 -91693.687824 159.288146 FIRE: 4 15:23:31 -91505.643667 543.752857 FIRE: 5 15:23:31 -91706.659116 116.259598 FIRE: 6 15:23:31 -91711.927952 82.881002 FIRE: 7 15:23:31 -91716.659504 25.896283 FIRE: 8 15:23:31 -91715.815759 44.658594 FIRE: 9 15:23:31 -91716.038523 41.570177 FIRE: 10 15:23:31 -91716.420311 35.629812 FIRE: 11 15:23:31 -91716.852632 27.300376 FIRE: 12 15:23:31 -91717.214812 17.273292 FIRE: 13 15:23:31 -91717.411769 7.127053 FIRE: 14 15:23:31 -91717.417711 10.896175 FIRE: 15 15:23:31 -91717.421351 10.742052 FIRE: 16 15:23:31 -91717.428451 10.437034 FIRE: 17 15:23:31 -91717.438662 9.987740 FIRE: 18 15:23:31 -91717.451493 9.404365 FIRE: 19 15:23:31 -91717.466351 8.700927 FIRE: 20 15:23:31 -91717.482583 7.949203 FIRE: 21 15:23:31 -91717.499536 7.418762 FIRE: 22 15:23:31 -91717.518398 6.779874 FIRE: 23 15:23:31 -91717.538602 6.029502 FIRE: 24 15:23:31 -91717.559475 5.176229 FIRE: 25 15:23:31 -91717.580525 4.771241 FIRE: 26 15:23:31 -91717.601859 5.141680 FIRE: 27 15:23:32 -91717.624465 5.748297 FIRE: 28 15:23:32 -91717.649944 5.951765 FIRE: 29 15:23:32 -91717.679442 5.560553 FIRE: 30 15:23:32 -91717.711971 4.850079 FIRE: 31 15:23:32 -91717.742850 3.563227 FIRE: 32 15:23:32 -91717.764182 2.586062 FIRE: 33 15:23:32 -91717.771586 3.297179 FIRE: 34 15:23:32 -91717.772102 3.193760 FIRE: 35 15:23:32 -91717.773051 2.991121 FIRE: 36 15:23:32 -91717.774280 2.697471 FIRE: 37 15:23:32 -91717.775597 2.324722 FIRE: 38 15:23:32 -91717.776805 1.888217 FIRE: 39 15:23:32 -91717.777742 1.407109 FIRE: 40 15:23:32 -91717.778323 0.995914 FIRE: 41 15:23:32 -91717.778591 1.171712 FIRE: 42 15:23:32 -91717.778640 1.254552 FIRE: 43 15:23:32 -91717.778672 1.240566 FIRE: 44 15:23:32 -91717.778734 1.212808 FIRE: 45 15:23:32 -91717.778822 1.171710 FIRE: 46 15:23:32 -91717.778933 1.117919 FIRE: 47 15:23:32 -91717.779060 1.052294 FIRE: 48 15:23:32 -91717.779197 0.975915 FIRE: 49 15:23:32 -91717.779337 0.890090 FIRE: 50 15:23:32 -91717.779489 0.786084 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.102871 Iterations: 173 Function evaluations: 366 Current VFE: 305.1028706028301 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448047055042 Current Relaxation Volume: 0.12619820732224696 Current Cell: [[ 4.26098984e+00 0.00000000e+00 0.00000000e+00] [-2.13049462e+00 3.69012648e+00 0.00000000e+00] [-1.05425065e-05 -1.08733687e-05 6.84223327e+00]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax FIRE: 0 15:23:52 -91717.779489 0.786137 FIRE: 1 15:23:52 -91702.309256 124.219080 FIRE: 2 15:23:52 -91280.058671 690.894252 FIRE: 3 15:23:52 -91700.827509 140.167693 FIRE: 4 15:23:52 -91473.417713 545.132693 FIRE: 5 15:23:52 -91706.226704 114.324648 FIRE: 6 15:23:52 -91712.125573 80.429353 FIRE: 7 15:23:52 -91717.325836 25.649856 FIRE: 8 15:23:52 -91716.034362 42.925028 FIRE: 9 15:23:53 -91716.284646 39.736577 FIRE: 10 15:23:53 -91716.710950 33.599360 FIRE: 11 15:23:53 -91717.186842 24.974674 FIRE: 12 15:23:53 -91717.571361 15.706974 FIRE: 13 15:23:53 -91717.751138 6.083078 FIRE: 14 15:23:53 -91717.680955 10.198659 FIRE: 15 15:23:53 -91717.684090 10.049517 FIRE: 16 15:23:53 -91717.690130 9.753857 FIRE: 17 15:23:53 -91717.698629 9.316860 FIRE: 18 15:23:53 -91717.708962 8.746146 FIRE: 19 15:23:53 -91717.720370 8.051611 FIRE: 20 15:23:53 -91717.732020 7.245223 FIRE: 21 15:23:53 -91717.743067 6.340788 FIRE: 22 15:23:53 -91717.753625 5.246095 FIRE: 23 15:23:53 -91717.762241 3.949021 FIRE: 24 15:23:53 -91717.767158 2.453746 FIRE: 25 15:23:53 -91717.767065 3.137003 FIRE: 26 15:23:53 -91717.767125 3.122040 FIRE: 27 15:23:53 -91717.767244 3.092238 FIRE: 28 15:23:53 -91717.767418 3.047843 FIRE: 29 15:23:53 -91717.767644 2.989231 FIRE: 30 15:23:53 -91717.767914 2.916906 FIRE: 31 15:23:53 -91717.768222 2.831505 FIRE: 32 15:23:53 -91717.768562 2.733802 FIRE: 33 15:23:53 -91717.768963 2.612513 FIRE: 34 15:23:53 -91717.769426 2.464020 FIRE: 35 15:23:53 -91717.769945 2.284963 FIRE: 36 15:23:53 -91717.770509 2.072866 FIRE: 37 15:23:53 -91717.771102 1.827201 FIRE: 38 15:23:53 -91717.771709 1.551039 FIRE: 39 15:23:54 -91717.772322 1.480014 FIRE: 40 15:23:54 -91717.772954 1.491868 FIRE: 41 15:23:54 -91717.773637 1.446865 FIRE: 42 15:23:54 -91717.774419 1.326134 FIRE: 43 15:23:54 -91717.775325 1.143237 FIRE: 44 15:23:54 -91717.776324 0.969743 FIRE: 45 15:23:54 -91717.777288 0.707041 FIRE: 46 15:23:54 -91717.778031 0.487006 FIRE: 47 15:23:54 -91717.778471 0.565039 FIRE: 48 15:23:54 -91717.778753 0.751675 FIRE: 49 15:23:54 -91717.778994 0.747928 FIRE: 50 15:23:54 -91717.779040 0.522590 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.103314 Iterations: 240 Function evaluations: 465 Current VFE: 305.1033142022061 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448931994856 Current Relaxation Volume: 0.12618935792410468 Current Cell: [[ 4.26099107e+00 0.00000000e+00 0.00000000e+00] [-2.13049544e+00 3.69012478e+00 0.00000000e+00] [ 2.72401918e-05 2.68555158e-05 6.84223502e+00]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:19 -91717.779046 0.522215 FIRE: 1 15:24:19 -91716.582946 30.858541 FIRE: 2 15:24:19 -91577.833458 558.965161 FIRE: 3 15:24:19 -91536.973271 699.036661 FIRE: 4 15:24:19 -91572.337481 561.261715 FIRE: 5 15:24:19 -91706.968488 123.694713 FIRE: 6 15:24:19 -91710.817578 90.025192 FIRE: 7 15:24:19 -91714.472776 32.577718 FIRE: 8 15:24:20 -91714.520741 46.508481 FIRE: 9 15:24:20 -91714.700736 43.590520 FIRE: 10 15:24:20 -91715.017708 37.987038 FIRE: 11 15:24:20 -91715.398438 30.167738 FIRE: 12 15:24:20 -91715.761969 21.265054 FIRE: 13 15:24:20 -91716.046552 13.436648 FIRE: 14 15:24:20 -91716.235260 18.086832 FIRE: 15 15:24:20 -91716.364153 22.472892 FIRE: 16 15:24:20 -91716.508157 24.869584 FIRE: 17 15:24:20 -91716.728212 25.383334 FIRE: 18 15:24:20 -91717.047714 22.039974 FIRE: 19 15:24:20 -91717.405891 14.042906 FIRE: 20 15:24:20 -91717.650206 4.431238 FIRE: 21 15:24:20 -91717.669428 11.681035 FIRE: 22 15:24:20 -91717.679781 11.011369 FIRE: 23 15:24:20 -91717.698146 9.711687 FIRE: 24 15:24:20 -91717.720390 7.859421 FIRE: 25 15:24:20 -91717.741558 5.566856 FIRE: 26 15:24:20 -91717.757058 3.092856 FIRE: 27 15:24:20 -91717.763888 2.019361 FIRE: 28 15:24:20 -91717.762431 3.042182 FIRE: 29 15:24:20 -91717.762610 3.006884 FIRE: 30 15:24:20 -91717.762961 2.936912 FIRE: 31 15:24:20 -91717.763468 2.833536 FIRE: 32 15:24:20 -91717.764108 2.698709 FIRE: 33 15:24:20 -91717.764855 2.535112 FIRE: 34 15:24:20 -91717.765677 2.346234 FIRE: 35 15:24:20 -91717.766542 2.136508 FIRE: 36 15:24:20 -91717.767510 1.918992 FIRE: 37 15:24:20 -91717.768547 1.660370 FIRE: 38 15:24:21 -91717.769604 1.426322 FIRE: 39 15:24:21 -91717.770624 1.441913 FIRE: 40 15:24:21 -91717.771567 1.443720 FIRE: 41 15:24:21 -91717.772440 1.418300 FIRE: 42 15:24:21 -91717.773320 1.454960 FIRE: 43 15:24:21 -91717.774332 1.568737 FIRE: 44 15:24:21 -91717.775583 1.554618 FIRE: 45 15:24:21 -91717.777063 1.361909 FIRE: 46 15:24:21 -91717.778555 0.968909 FIRE: 47 15:24:21 -91717.779634 0.425798 FIRE: 48 15:24:21 -91717.779993 0.726891 FIRE: 49 15:24:21 -91717.780024 0.700865 FIRE: 50 15:24:21 -91717.780081 0.650055 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.102278 Iterations: 171 Function evaluations: 360 Current VFE: 305.10227843778557 Energy of Supercell: -92392.45216840104 Unrelaxed Cell Volume: 107.71067867787266 Current Relaxed Cell Volume: 107.58448847405691 Current Relaxation Volume: 0.12619020381575297 Current Cell: [[ 4.26099292e+00 0.00000000e+00 0.00000000e+00] [-2.13049570e+00 3.69012250e+00 0.00000000e+00] [ 2.70420731e-05 2.75233542e-05 6.84223621e+00]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:41 -91717.780081 0.650816 FIRE: 1 15:24:41 -91698.021973 163.295770 FIRE: 2 15:24:41 -91301.679115 730.698316 FIRE: 3 15:24:41 -91696.384033 160.927288 FIRE: 4 15:24:41 -91411.236213 611.733895 FIRE: 5 15:24:41 -91703.007993 137.861321 FIRE: 6 15:24:41 -91710.570554 97.077190 FIRE: 7 15:24:41 -91717.222336 27.581431 FIRE: 8 15:24:41 -91715.529120 51.974277 FIRE: 9 15:24:41 -91715.851237 48.174535 FIRE: 10 15:24:41 -91716.399755 40.861791 FIRE: 11 15:24:41 -91717.011742 30.588356 FIRE: 12 15:24:41 -91717.505576 18.138106 FIRE: 13 15:24:41 -91717.735186 4.640638 FIRE: 14 15:24:41 -91717.640589 11.764340 FIRE: 15 15:24:41 -91717.644679 11.561678 FIRE: 16 15:24:41 -91717.652555 11.160322 FIRE: 17 15:24:41 -91717.663636 10.568179 FIRE: 18 15:24:41 -91717.677106 9.797032 FIRE: 19 15:24:41 -91717.691974 8.862522 FIRE: 20 15:24:41 -91717.707151 7.784247 FIRE: 21 15:24:41 -91717.721535 6.586319 FIRE: 22 15:24:41 -91717.735271 5.160463 FIRE: 23 15:24:41 -91717.746465 3.534373 FIRE: 24 15:24:41 -91717.752838 1.919886 FIRE: 25 15:24:41 -91717.752736 3.090878 FIRE: 26 15:24:41 -91717.752819 3.076582 FIRE: 27 15:24:41 -91717.752983 3.048202 FIRE: 28 15:24:42 -91717.753224 3.006168 FIRE: 29 15:24:42 -91717.753536 2.951137 FIRE: 30 15:24:42 -91717.753912 2.884002 FIRE: 31 15:24:42 -91717.754343 2.805898 FIRE: 32 15:24:42 -91717.754820 2.718210 FIRE: 33 15:24:42 -91717.755389 2.612015 FIRE: 34 15:24:42 -91717.756052 2.486348 FIRE: 35 15:24:42 -91717.756806 2.341822 FIRE: 36 15:24:42 -91717.757644 2.181722 FIRE: 37 15:24:42 -91717.758553 2.013295 FIRE: 38 15:24:42 -91717.759526 1.848522 FIRE: 39 15:24:42 -91717.760565 1.702583 FIRE: 40 15:24:42 -91717.761704 1.601028 FIRE: 41 15:24:42 -91717.763005 1.651693 FIRE: 42 15:24:42 -91717.764548 1.641576 FIRE: 43 15:24:42 -91717.766396 1.540894 FIRE: 44 15:24:42 -91717.768532 1.332924 FIRE: 45 15:24:42 -91717.770809 1.204473 FIRE: 46 15:24:42 -91717.772979 1.164748 FIRE: 47 15:24:42 -91717.774879 1.150701 FIRE: 48 15:24:42 -91717.776603 1.031873 FIRE: 49 15:24:42 -91717.778229 0.688497 FIRE: 50 15:24:42 -91717.779386 0.444941 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 305.102962 Iterations: 423 Function evaluations: 731 Loops Limit Exceeded. Structure Unstable.