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 IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 [2.8544714399999997, 4.722471720190001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.2723572 0. 0. ] [-7.1361786 12.36022391 0. ] [ 0. 0. 23.6123586 ]] Unrelaxed Cell Vector: [14.272357199999998, -7.136178599999999, 12.36022390708574, 0.0, 0.0, 23.612358600950003] Unrelaxed Cell Energy: -567.808824497 Energy of Unrelaxed Cell With Vacancy: -567.808824497 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:01 -565.039389 0.2669 FIRE: 1 22:30:01 -565.048639 0.2609 FIRE: 2 22:30:01 -565.066485 0.2503 FIRE: 3 22:30:01 -565.092063 0.2382 FIRE: 4 22:30:01 -565.125046 0.2384 FIRE: 5 22:30:01 -565.166513 0.2486 FIRE: 6 22:30:01 -565.219505 0.2590 FIRE: 7 22:30:01 -565.288776 0.2633 FIRE: 8 22:30:01 -565.392949 0.2667 FIRE: 9 22:30:01 -565.558010 0.3061 FIRE: 10 22:30:01 -565.828446 0.3388 FIRE: 11 22:30:01 -566.252940 0.4362 FIRE: 12 22:30:01 -566.722530 0.5798 FIRE: 13 22:30:01 -567.226405 0.6966 FIRE: 14 22:30:01 -567.773259 0.7711 FIRE: 15 22:30:01 -568.370943 0.7922 FIRE: 16 22:30:01 -569.027102 0.7548 FIRE: 17 22:30:01 -569.740339 0.6587 FIRE: 18 22:30:01 -570.496626 0.6866 FIRE: 19 22:30:01 -571.281363 0.6594 FIRE: 20 22:30:01 -572.084619 0.5834 FIRE: 21 22:30:01 -572.895157 0.5112 FIRE: 22 22:30:01 -573.705440 0.5148 FIRE: 23 22:30:01 -574.511201 0.4986 FIRE: 24 22:30:01 -575.308841 0.4687 FIRE: 25 22:30:01 -576.087975 0.4852 FIRE: 26 22:30:01 -576.830712 0.4799 FIRE: 27 22:30:01 -577.512298 0.4375 FIRE: 28 22:30:01 -578.105767 0.3724 FIRE: 29 22:30:01 -578.591515 0.3953 FIRE: 30 22:30:01 -578.961514 0.4069 FIRE: 31 22:30:01 -579.222365 0.4032 FIRE: 32 22:30:01 -579.394793 0.3941 FIRE: 33 22:30:01 -579.511511 0.4371 FIRE: 34 22:30:01 -579.607705 0.5234 FIRE: 35 22:30:01 -579.718187 0.5929 FIRE: 36 22:30:01 -579.873567 0.7376 FIRE: 37 22:30:01 -580.088466 0.8578 FIRE: 38 22:30:01 -580.356936 0.9351 FIRE: 39 22:30:01 -580.653101 0.9718 FIRE: 40 22:30:01 -580.945823 0.9515 FIRE: 41 22:30:01 -581.213666 0.8531 FIRE: 42 22:30:01 -581.445759 0.7188 FIRE: 43 22:30:01 -581.646415 0.5954 FIRE: 44 22:30:01 -581.820474 0.5286 FIRE: 45 22:30:01 -581.970050 0.5066 FIRE: 46 22:30:01 -582.084429 0.5526 FIRE: 47 22:30:01 -582.156806 0.6148 FIRE: 48 22:30:01 -582.700330 0.3311 FIRE: 49 22:30:01 -583.031123 0.2884 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -19.178507 Iterations: 210 Function evaluations: 439 Current VFE: -19.1785069144 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4279.43298656 Current Relaxation Volume: -113.987887661 Current Cell: [[ 1.43841242e+01 0.00000000e+00 0.00000000e+00] [-7.19206199e+00 1.24570172e+01 0.00000000e+00] [-4.48176935e-05 3.35370625e-05 2.38829925e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:14 -584.716096 0.4512 FIRE: 1 22:30:14 -584.843952 0.3969 FIRE: 2 22:30:14 -585.068575 0.3385 FIRE: 3 22:30:14 -585.337209 0.3277 FIRE: 4 22:30:14 -585.592865 0.3215 FIRE: 5 22:30:14 -585.795785 0.3155 FIRE: 6 22:30:14 -585.937336 0.3057 FIRE: 7 22:30:14 -586.034948 0.3033 FIRE: 8 22:30:14 -586.123167 0.2686 FIRE: 9 22:30:14 -586.223483 0.2529 FIRE: 10 22:30:14 -586.348813 0.3224 FIRE: 11 22:30:15 -586.482259 0.2988 FIRE: 12 22:30:15 -586.587975 0.3575 FIRE: 13 22:30:15 -586.669924 0.3961 FIRE: 14 22:30:15 -586.742654 0.3439 FIRE: 15 22:30:15 -586.770703 0.3181 FIRE: 16 22:30:15 -586.818259 0.2699 FIRE: 17 22:30:15 -586.871844 0.2047 FIRE: 18 22:30:15 -586.918438 0.1299 FIRE: 19 22:30:15 -586.950413 0.1073 FIRE: 20 22:30:15 -586.967651 0.1248 FIRE: 21 22:30:15 -586.975502 0.1518 FIRE: 22 22:30:15 -586.980946 0.1479 FIRE: 23 22:30:15 -586.982795 0.1440 FIRE: 24 22:30:15 -586.986359 0.1362 FIRE: 25 22:30:15 -586.991381 0.1248 FIRE: 26 22:30:15 -586.997518 0.1114 FIRE: 27 22:30:15 -587.004379 0.1065 FIRE: 28 22:30:15 -587.011574 0.1010 FIRE: 29 22:30:15 -587.018765 0.0952 FIRE: 30 22:30:15 -587.026409 0.0966 FIRE: 31 22:30:15 -587.034276 0.0998 FIRE: 32 22:30:15 -587.042255 0.1023 FIRE: 33 22:30:15 -587.050507 0.1027 FIRE: 34 22:30:15 -587.059526 0.0997 FIRE: 35 22:30:15 -587.069990 0.0922 FIRE: 36 22:30:15 -587.082346 0.0805 FIRE: 37 22:30:15 -587.096374 0.0668 FIRE: 38 22:30:15 -587.110672 0.0488 FIRE: 39 22:30:15 -587.122381 0.0390 FIRE: 40 22:30:15 -587.128578 0.0407 FIRE: 41 22:30:15 -587.129264 0.0567 FIRE: 42 22:30:15 -587.130039 0.0575 FIRE: 43 22:30:15 -587.131496 0.0591 FIRE: 44 22:30:15 -587.133474 0.0615 FIRE: 45 22:30:15 -587.135795 0.0648 FIRE: 46 22:30:15 -587.138319 0.0690 FIRE: 47 22:30:15 -587.140985 0.0740 FIRE: 48 22:30:15 -587.143837 0.0800 FIRE: 49 22:30:15 -587.147379 0.0877 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.464438 Iterations: 206 Function evaluations: 433 Current VFE: -22.4644377156 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4346.79172509 Current Relaxation Volume: -181.346626188 Current Cell: [[ 1.45003237e+01 0.00000000e+00 0.00000000e+00] [-7.25016146e+00 1.25576493e+01 0.00000000e+00] [-4.55091624e-05 3.37097944e-05 2.38716691e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:28 -588.002027 0.3311 FIRE: 1 22:30:28 -588.059676 0.2953 FIRE: 2 22:30:28 -588.151635 0.2260 FIRE: 3 22:30:28 -588.243053 0.1312 FIRE: 4 22:30:28 -588.305714 0.1418 FIRE: 5 22:30:28 -588.332696 0.1839 FIRE: 6 22:30:28 -588.335662 0.1820 FIRE: 7 22:30:28 -588.338490 0.1759 FIRE: 8 22:30:28 -588.343755 0.1640 FIRE: 9 22:30:28 -588.350750 0.1466 FIRE: 10 22:30:28 -588.358565 0.1243 FIRE: 11 22:30:28 -588.366256 0.0979 FIRE: 12 22:30:28 -588.373014 0.0694 FIRE: 13 22:30:28 -588.378325 0.0679 FIRE: 14 22:30:28 -588.382398 0.0670 FIRE: 15 22:30:28 -588.385202 0.0673 FIRE: 16 22:30:28 -588.387325 0.0693 FIRE: 17 22:30:28 -588.389750 0.0813 FIRE: 18 22:30:28 -588.393472 0.0895 FIRE: 19 22:30:28 -588.399152 0.0873 FIRE: 20 22:30:28 -588.406935 0.0976 FIRE: 21 22:30:28 -588.416529 0.1103 FIRE: 22 22:30:29 -588.427771 0.1257 FIRE: 23 22:30:29 -588.441851 0.1434 FIRE: 24 22:30:29 -588.462441 0.1622 FIRE: 25 22:30:29 -588.494465 0.1797 FIRE: 26 22:30:29 -588.541047 0.1856 FIRE: 27 22:30:29 -588.599901 0.1432 FIRE: 28 22:30:29 -588.656829 0.1370 FIRE: 29 22:30:29 -588.675980 0.2228 FIRE: 30 22:30:29 -588.681985 0.1897 FIRE: 31 22:30:29 -588.691259 0.1332 FIRE: 32 22:30:29 -588.700042 0.0769 FIRE: 33 22:30:29 -588.705690 0.0426 FIRE: 34 22:30:29 -588.707850 0.0783 FIRE: 35 22:30:29 -588.707946 0.1136 FIRE: 36 22:30:29 -588.708232 0.1110 FIRE: 37 22:30:29 -588.708776 0.1060 FIRE: 38 22:30:29 -588.709528 0.0987 FIRE: 39 22:30:29 -588.710421 0.0894 FIRE: 40 22:30:29 -588.711382 0.0784 FIRE: 41 22:30:29 -588.712341 0.0664 FIRE: 42 22:30:29 -588.713246 0.0539 FIRE: 43 22:30:29 -588.714154 0.0407 FIRE: 44 22:30:29 -588.715058 0.0427 FIRE: 45 22:30:29 -588.716021 0.0473 FIRE: 46 22:30:29 -588.717202 0.0542 FIRE: 47 22:30:29 -588.718860 0.0641 FIRE: 48 22:30:29 -588.721341 0.0712 FIRE: 49 22:30:29 -588.725090 0.0847 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -23.304548 Iterations: 194 Function evaluations: 413 Current VFE: -23.3045478537 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4367.03891238 Current Relaxation Volume: -201.593813478 Current Cell: [[ 1.45452944e+01 0.00000000e+00 0.00000000e+00] [-7.27256813e+00 1.25966723e+01 0.00000000e+00] [-4.67490136e-05 3.42011328e-05 2.38346465e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:39 -588.842137 0.1578 FIRE: 1 22:30:39 -588.850487 0.1444 FIRE: 2 22:30:39 -588.863722 0.1301 FIRE: 3 22:30:39 -588.877221 0.1338 FIRE: 4 22:30:39 -588.888321 0.1567 FIRE: 5 22:30:39 -588.897811 0.1810 FIRE: 6 22:30:39 -588.908399 0.1996 FIRE: 7 22:30:39 -588.922663 0.2206 FIRE: 8 22:30:39 -588.945393 0.2590 FIRE: 9 22:30:39 -588.982366 0.3121 FIRE: 10 22:30:39 -589.042694 0.3656 FIRE: 11 22:30:39 -589.141400 0.4048 FIRE: 12 22:30:39 -589.304954 0.4724 FIRE: 13 22:30:39 -589.572731 0.4744 FIRE: 14 22:30:39 -589.882292 0.4628 FIRE: 15 22:30:39 -590.204973 0.4654 FIRE: 16 22:30:39 -590.528410 0.4816 FIRE: 17 22:30:39 -590.840512 0.4467 FIRE: 18 22:30:39 -591.127095 0.3752 FIRE: 19 22:30:39 -591.377216 0.2987 FIRE: 20 22:30:39 -591.590003 0.3138 FIRE: 21 22:30:39 -591.775410 0.4018 FIRE: 22 22:30:39 -591.944148 0.4540 FIRE: 23 22:30:39 -592.096995 0.3688 FIRE: 24 22:30:39 -592.227860 0.3423 FIRE: 25 22:30:39 -592.335398 0.4919 FIRE: 26 22:30:39 -592.435239 0.6941 FIRE: 27 22:30:39 -592.557780 0.8822 FIRE: 28 22:30:39 -592.727439 0.9818 FIRE: 29 22:30:39 -592.944979 0.9888 FIRE: 30 22:30:39 -593.198535 0.7992 FIRE: 31 22:30:39 -593.439857 0.4526 FIRE: 32 22:30:39 -593.625061 0.7953 FIRE: 33 22:30:39 -593.794496 1.1790 FIRE: 34 22:30:39 -594.020594 1.1693 FIRE: 35 22:30:39 -594.316771 0.8895 FIRE: 36 22:30:39 -594.649714 0.6820 FIRE: 37 22:30:39 -594.984197 0.5478 FIRE: 38 22:30:39 -595.293597 0.5445 FIRE: 39 22:30:39 -595.568417 0.6017 FIRE: 40 22:30:40 -595.814549 0.8167 FIRE: 41 22:30:40 -596.042603 0.8789 FIRE: 42 22:30:40 -596.267367 0.8543 FIRE: 43 22:30:40 -596.497435 0.8448 FIRE: 44 22:30:40 -596.728714 0.7451 FIRE: 45 22:30:40 -596.950976 0.5827 FIRE: 46 22:30:40 -597.153060 0.4901 FIRE: 47 22:30:40 -597.330639 0.4887 FIRE: 48 22:30:40 -597.489402 0.6241 FIRE: 49 22:30:40 -597.640689 0.7564 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.918596 Iterations: 210 Function evaluations: 440 Current VFE: -32.9185962941 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4431.54769936 Current Relaxation Volume: -266.102600467 Current Cell: [[ 1.46471310e+01 0.00000000e+00 0.00000000e+00] [-7.40036693e+00 1.26590941e+01 0.00000000e+00] [-4.78676798e-05 3.39147696e-05 2.39001283e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:51 -598.456185 0.7298 FIRE: 1 22:30:51 -598.559055 0.6478 FIRE: 2 22:30:51 -598.738061 0.5915 FIRE: 3 22:30:51 -598.951496 0.5683 FIRE: 4 22:30:51 -599.161454 0.5264 FIRE: 5 22:30:51 -599.349763 0.4533 FIRE: 6 22:30:51 -599.520470 0.4198 FIRE: 7 22:30:51 -599.687540 0.3915 FIRE: 8 22:30:51 -599.881233 0.4332 FIRE: 9 22:30:51 -600.109853 0.4901 FIRE: 10 22:30:51 -600.347571 0.5147 FIRE: 11 22:30:51 -600.575881 0.4591 FIRE: 12 22:30:51 -600.782119 0.3921 FIRE: 13 22:30:51 -600.958303 0.4165 FIRE: 14 22:30:51 -601.108680 0.4426 FIRE: 15 22:30:51 -601.249317 0.5418 FIRE: 16 22:30:51 -601.393296 0.4716 FIRE: 17 22:30:52 -601.535361 0.4571 FIRE: 18 22:30:52 -601.664088 0.3938 FIRE: 19 22:30:52 -601.775672 0.6060 FIRE: 20 22:30:52 -601.880185 0.6483 FIRE: 21 22:30:52 -601.987057 0.4551 FIRE: 22 22:30:52 -602.101781 0.5038 FIRE: 23 22:30:52 -602.221484 0.3577 FIRE: 24 22:30:52 -602.331969 0.2907 FIRE: 25 22:30:52 -602.424854 0.3312 FIRE: 26 22:30:52 -602.511430 0.4076 FIRE: 27 22:30:52 -602.609783 0.3845 FIRE: 28 22:30:52 -602.719708 0.2687 FIRE: 29 22:30:52 -602.840200 0.2973 FIRE: 30 22:30:52 -602.976886 0.3486 FIRE: 31 22:30:52 -603.134752 0.3375 FIRE: 32 22:30:52 -603.301396 0.3372 FIRE: 33 22:30:52 -603.456297 0.3276 FIRE: 34 22:30:52 -603.583831 0.2861 FIRE: 35 22:30:52 -603.683912 0.4087 FIRE: 36 22:30:52 -603.776823 0.5361 FIRE: 37 22:30:52 -603.884941 0.5076 FIRE: 38 22:30:52 -604.002514 0.4782 FIRE: 39 22:30:52 -604.111967 0.4896 FIRE: 40 22:30:52 -604.214788 0.8163 FIRE: 41 22:30:52 -604.334868 1.0264 FIRE: 42 22:30:52 -604.478050 0.8664 FIRE: 43 22:30:52 -604.622274 0.5878 FIRE: 44 22:30:52 -604.749574 0.6952 FIRE: 45 22:30:52 -604.854230 0.6315 FIRE: 46 22:30:52 -604.940303 0.6664 FIRE: 47 22:30:52 -605.010649 0.6487 FIRE: 48 22:30:52 -605.063344 0.5075 FIRE: 49 22:30:52 -605.289615 0.3584 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.471838 Iterations: 232 Function evaluations: 455 Current VFE: -40.4718375135 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4457.24807434 Current Relaxation Volume: -291.802975444 Current Cell: [[ 1.47557982e+01 0.00000000e+00 0.00000000e+00] [-7.42552111e+00 1.27477047e+01 0.00000000e+00] [-4.88707026e-05 3.40952083e-05 2.36958398e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:05 -606.009427 0.3691 FIRE: 1 22:31:05 -606.052693 0.3285 FIRE: 2 22:31:05 -606.125140 0.2999 FIRE: 3 22:31:05 -606.205320 0.2790 FIRE: 4 22:31:05 -606.274647 0.2464 FIRE: 5 22:31:05 -606.325893 0.2234 FIRE: 6 22:31:05 -606.364162 0.2458 FIRE: 7 22:31:05 -606.399456 0.2757 FIRE: 8 22:31:05 -606.443495 0.3019 FIRE: 9 22:31:05 -606.499848 0.3047 FIRE: 10 22:31:05 -606.566327 0.2790 FIRE: 11 22:31:05 -606.633284 0.2981 FIRE: 12 22:31:05 -606.685156 0.2967 FIRE: 13 22:31:05 -606.713694 0.3488 FIRE: 14 22:31:05 -606.722250 0.3230 FIRE: 15 22:31:05 -606.737324 0.2737 FIRE: 16 22:31:05 -606.755573 0.2308 FIRE: 17 22:31:05 -606.773556 0.2121 FIRE: 18 22:31:05 -606.788909 0.1928 FIRE: 19 22:31:05 -606.801007 0.1741 FIRE: 20 22:31:05 -606.810714 0.1930 FIRE: 21 22:31:05 -606.820343 0.2011 FIRE: 22 22:31:05 -606.831165 0.1894 FIRE: 23 22:31:05 -606.844148 0.1529 FIRE: 24 22:31:05 -606.859410 0.1457 FIRE: 25 22:31:05 -606.876316 0.1460 FIRE: 26 22:31:05 -606.895624 0.1384 FIRE: 27 22:31:05 -606.922483 0.1712 FIRE: 28 22:31:05 -606.965699 0.2536 FIRE: 29 22:31:05 -607.036974 0.3862 FIRE: 30 22:31:05 -607.146666 0.4889 FIRE: 31 22:31:05 -607.267287 0.4648 FIRE: 32 22:31:05 -607.357269 0.3268 FIRE: 33 22:31:05 -607.409288 0.6236 FIRE: 34 22:31:05 -607.442754 0.4163 FIRE: 35 22:31:05 -607.486849 0.3517 FIRE: 36 22:31:05 -607.523415 0.3664 FIRE: 37 22:31:05 -607.553160 0.3310 FIRE: 38 22:31:05 -607.579633 0.3340 FIRE: 39 22:31:05 -607.599481 0.2674 FIRE: 40 22:31:05 -607.610401 0.2272 FIRE: 41 22:31:05 -607.612765 0.2080 FIRE: 42 22:31:05 -607.617031 0.1719 FIRE: 43 22:31:05 -607.622418 0.1549 FIRE: 44 22:31:05 -607.628070 0.1357 FIRE: 45 22:31:05 -607.633304 0.1119 FIRE: 46 22:31:05 -607.637772 0.0983 FIRE: 47 22:31:05 -607.641461 0.1051 FIRE: 48 22:31:05 -607.644846 0.1134 FIRE: 49 22:31:05 -607.648049 0.1232 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.392257 Iterations: 214 Function evaluations: 451 Current VFE: -42.3922569249 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4479.18508333 Current Relaxation Volume: -313.73998443 Current Cell: [[ 1.48157192e+01 0.00000000e+00 0.00000000e+00] [-7.44323573e+00 1.28186482e+01 0.00000000e+00] [-4.89380974e-05 3.47526406e-05 2.35849001e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:18 -607.929846 0.2001 FIRE: 1 22:31:18 -607.942593 0.1907 FIRE: 2 22:31:18 -607.963602 0.1872 FIRE: 3 22:31:18 -607.986253 0.1874 FIRE: 4 22:31:18 -608.005240 0.1962 FIRE: 5 22:31:18 -608.019085 0.2165 FIRE: 6 22:31:18 -608.029752 0.2457 FIRE: 7 22:31:18 -608.040014 0.2840 FIRE: 8 22:31:18 -608.053339 0.3267 FIRE: 9 22:31:18 -608.072024 0.3623 FIRE: 10 22:31:18 -608.098328 0.3781 FIRE: 11 22:31:18 -608.132237 0.3225 FIRE: 12 22:31:18 -608.166183 0.1904 FIRE: 13 22:31:18 -608.185950 0.2130 FIRE: 14 22:31:18 -608.188656 0.1915 FIRE: 15 22:31:18 -608.193366 0.1515 FIRE: 16 22:31:18 -608.198985 0.1432 FIRE: 17 22:31:18 -608.204511 0.1433 FIRE: 18 22:31:18 -608.209455 0.1445 FIRE: 19 22:31:18 -608.213952 0.1473 FIRE: 20 22:31:18 -608.218478 0.1518 FIRE: 21 22:31:18 -608.224038 0.1589 FIRE: 22 22:31:18 -608.231151 0.1698 FIRE: 23 22:31:18 -608.240266 0.1814 FIRE: 24 22:31:18 -608.251748 0.1888 FIRE: 25 22:31:18 -608.266011 0.1873 FIRE: 26 22:31:18 -608.283714 0.1663 FIRE: 27 22:31:18 -608.305231 0.1288 FIRE: 28 22:31:18 -608.329429 0.1745 FIRE: 29 22:31:18 -608.357668 0.2554 FIRE: 30 22:31:18 -608.399414 0.2783 FIRE: 31 22:31:18 -608.452594 0.2171 FIRE: 32 22:31:18 -608.483930 0.3405 FIRE: 33 22:31:18 -608.495704 0.2550 FIRE: 34 22:31:18 -608.513864 0.2116 FIRE: 35 22:31:18 -608.532976 0.2328 FIRE: 36 22:31:18 -608.552528 0.2598 FIRE: 37 22:31:18 -608.575787 0.2883 FIRE: 38 22:31:18 -608.605367 0.3098 FIRE: 39 22:31:18 -608.641135 0.3125 FIRE: 40 22:31:18 -608.685168 0.2715 FIRE: 41 22:31:18 -608.734284 0.2145 FIRE: 42 22:31:18 -608.785116 0.2966 FIRE: 43 22:31:18 -608.844756 0.3800 FIRE: 44 22:31:18 -608.929537 0.3910 FIRE: 45 22:31:18 -609.023085 0.3019 FIRE: 46 22:31:18 -609.108817 0.3661 FIRE: 47 22:31:18 -609.177325 0.4011 FIRE: 48 22:31:18 -609.227779 0.4579 FIRE: 49 22:31:18 -609.256987 0.2975 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -44.001523 Iterations: 205 Function evaluations: 430 Current VFE: -44.0015233855 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4502.56496299 Current Relaxation Volume: -337.119864091 Current Cell: [[ 1.48636726e+01 0.00000000e+00 0.00000000e+00] [-7.45218399e+00 1.28930850e+01 0.00000000e+00] [-4.90984932e-05 3.53490053e-05 2.34950844e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:30 -609.539113 0.2187 FIRE: 1 22:31:30 -609.554449 0.1953 FIRE: 2 22:31:30 -609.580650 0.1811 FIRE: 3 22:31:30 -609.611122 0.1660 FIRE: 4 22:31:30 -609.640506 0.1794 FIRE: 5 22:31:30 -609.666881 0.2005 FIRE: 6 22:31:30 -609.691245 0.2308 FIRE: 7 22:31:30 -609.715403 0.2755 FIRE: 8 22:31:30 -609.743875 0.3479 FIRE: 9 22:31:30 -609.780602 0.4684 FIRE: 10 22:31:30 -609.832938 0.5911 FIRE: 11 22:31:30 -609.909869 0.6759 FIRE: 12 22:31:30 -610.021119 0.6537 FIRE: 13 22:31:30 -610.157840 0.5443 FIRE: 14 22:31:30 -610.277532 0.5449 FIRE: 15 22:31:30 -610.375111 0.4190 FIRE: 16 22:31:30 -610.486456 0.4660 FIRE: 17 22:31:30 -610.619749 0.4843 FIRE: 18 22:31:30 -610.770285 0.4956 FIRE: 19 22:31:30 -610.918956 0.4343 FIRE: 20 22:31:30 -611.041464 0.3015 FIRE: 21 22:31:30 -611.109364 0.3066 FIRE: 22 22:31:30 -611.154716 0.2256 FIRE: 23 22:31:30 -611.200049 0.2390 FIRE: 24 22:31:30 -611.227147 0.3266 FIRE: 25 22:31:30 -611.248388 0.2038 FIRE: 26 22:31:30 -611.271195 0.2257 FIRE: 27 22:31:30 -611.297111 0.1672 FIRE: 28 22:31:30 -611.325850 0.1718 FIRE: 29 22:31:30 -611.364121 0.2560 FIRE: 30 22:31:30 -611.425508 0.4010 FIRE: 31 22:31:30 -611.544179 0.6870 FIRE: 32 22:31:30 -611.721521 0.7560 FIRE: 33 22:31:30 -611.894066 0.5908 FIRE: 34 22:31:30 -612.073166 0.6708 FIRE: 35 22:31:30 -612.266714 0.5900 FIRE: 36 22:31:30 -612.438746 0.4565 FIRE: 37 22:31:30 -612.565146 0.4436 FIRE: 38 22:31:30 -612.666895 0.5271 FIRE: 39 22:31:30 -612.774597 0.4357 FIRE: 40 22:31:30 -612.846052 0.3117 FIRE: 41 22:31:30 -612.851510 0.4286 FIRE: 42 22:31:30 -612.951085 0.2611 FIRE: 43 22:31:30 -613.003970 0.2905 FIRE: 44 22:31:30 -613.099771 0.2882 FIRE: 45 22:31:30 -613.215042 0.3172 FIRE: 46 22:31:30 -613.329192 0.2839 FIRE: 47 22:31:30 -613.408853 0.2340 FIRE: 48 22:31:30 -613.436463 0.3443 FIRE: 49 22:31:30 -613.460370 0.2517 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -48.298780 Iterations: 224 Function evaluations: 453 Current VFE: -48.298779676 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4541.13885709 Current Relaxation Volume: -375.693758191 Current Cell: [[ 1.49016150e+01 0.00000000e+00 0.00000000e+00] [-7.45344357e+00 1.29914194e+01 0.00000000e+00] [-5.03193886e-05 3.53370992e-05 2.34571281e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:43 -613.836369 0.3322 FIRE: 1 22:31:43 -613.851864 0.3221 FIRE: 2 22:31:43 -613.877933 0.3031 FIRE: 3 22:31:43 -613.907286 0.2759 FIRE: 4 22:31:43 -613.933916 0.2427 FIRE: 5 22:31:43 -613.955592 0.2074 FIRE: 6 22:31:43 -613.973429 0.1776 FIRE: 7 22:31:43 -613.989437 0.1557 FIRE: 8 22:31:43 -614.006696 0.1558 FIRE: 9 22:31:43 -614.026473 0.1816 FIRE: 10 22:31:43 -614.050879 0.2118 FIRE: 11 22:31:43 -614.082051 0.2462 FIRE: 12 22:31:43 -614.121451 0.2803 FIRE: 13 22:31:43 -614.167311 0.2924 FIRE: 14 22:31:43 -614.214187 0.2571 FIRE: 15 22:31:43 -614.260197 0.3383 FIRE: 16 22:31:43 -614.314148 0.4379 FIRE: 17 22:31:43 -614.371585 0.5800 FIRE: 18 22:31:43 -614.387511 0.4844 FIRE: 19 22:31:43 -614.412425 0.3195 FIRE: 20 22:31:43 -614.437547 0.1453 FIRE: 21 22:31:43 -614.457900 0.1414 FIRE: 22 22:31:43 -614.473990 0.1904 FIRE: 23 22:31:43 -614.489011 0.2620 FIRE: 24 22:31:43 -614.505923 0.2767 FIRE: 25 22:31:43 -614.528995 0.2330 FIRE: 26 22:31:43 -614.560743 0.2510 FIRE: 27 22:31:43 -614.604707 0.3215 FIRE: 28 22:31:43 -614.665304 0.3667 FIRE: 29 22:31:43 -614.743173 0.3528 FIRE: 30 22:31:43 -614.830166 0.3375 FIRE: 31 22:31:43 -614.893254 0.4404 FIRE: 32 22:31:43 -614.918017 0.7311 FIRE: 33 22:31:43 -614.942041 0.5480 FIRE: 34 22:31:43 -614.974272 0.2574 FIRE: 35 22:31:43 -614.997986 0.1463 FIRE: 36 22:31:43 -615.008636 0.2488 FIRE: 37 22:31:43 -615.011789 0.3300 FIRE: 38 22:31:43 -615.013031 0.3171 FIRE: 39 22:31:43 -615.015328 0.2915 FIRE: 40 22:31:43 -615.018341 0.2538 FIRE: 41 22:31:43 -615.021639 0.2052 FIRE: 42 22:31:43 -615.024779 0.1473 FIRE: 43 22:31:43 -615.027402 0.0889 FIRE: 44 22:31:43 -615.029329 0.0818 FIRE: 45 22:31:43 -615.030730 0.0734 FIRE: 46 22:31:43 -615.031792 0.1152 FIRE: 47 22:31:43 -615.032961 0.1571 FIRE: 48 22:31:43 -615.034731 0.1702 FIRE: 49 22:31:43 -615.037316 0.1477 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -49.641721 Iterations: 200 Function evaluations: 428 Current VFE: -49.6417212776 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4564.56409702 Current Relaxation Volume: -399.118998122 Current Cell: [[ 1.49105799e+01 0.00000000e+00 0.00000000e+00] [-7.40879681e+00 1.30513478e+01 0.00000000e+00] [-5.21424899e-05 3.50509500e-05 2.34557548e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:54 -615.179310 0.1253 FIRE: 1 22:31:54 -615.184219 0.1100 FIRE: 2 22:31:54 -615.192214 0.0837 FIRE: 3 22:31:54 -615.200620 0.0685 FIRE: 4 22:31:54 -615.207289 0.0661 FIRE: 5 22:31:54 -615.211593 0.0671 FIRE: 6 22:31:54 -615.214221 0.0707 FIRE: 7 22:31:54 -615.216123 0.0758 FIRE: 8 22:31:54 -615.218092 0.0820 FIRE: 9 22:31:54 -615.220480 0.0928 FIRE: 10 22:31:54 -615.223762 0.1076 FIRE: 11 22:31:54 -615.228527 0.1250 FIRE: 12 22:31:54 -615.235432 0.1468 FIRE: 13 22:31:54 -615.245436 0.1692 FIRE: 14 22:31:54 -615.259874 0.1668 FIRE: 15 22:31:54 -615.279396 0.1298 FIRE: 16 22:31:54 -615.299242 0.1143 FIRE: 17 22:31:54 -615.311405 0.1560 FIRE: 18 22:31:54 -615.314236 0.1510 FIRE: 19 22:31:54 -615.318759 0.1497 FIRE: 20 22:31:54 -615.323589 0.1484 FIRE: 21 22:31:54 -615.328096 0.1473 FIRE: 22 22:31:54 -615.332498 0.1406 FIRE: 23 22:31:54 -615.337128 0.1249 FIRE: 24 22:31:54 -615.341973 0.0998 FIRE: 25 22:31:54 -615.347146 0.0941 FIRE: 26 22:31:54 -615.351781 0.0766 FIRE: 27 22:31:54 -615.354892 0.0664 FIRE: 28 22:31:54 -615.356149 0.1147 FIRE: 29 22:31:54 -615.356569 0.1100 FIRE: 30 22:31:54 -615.357319 0.1008 FIRE: 31 22:31:54 -615.358249 0.0879 FIRE: 32 22:31:55 -615.359193 0.0720 FIRE: 33 22:31:55 -615.360018 0.0526 FIRE: 34 22:31:55 -615.360657 0.0324 FIRE: 35 22:31:55 -615.361120 0.0238 FIRE: 36 22:31:55 -615.361501 0.0231 FIRE: 37 22:31:55 -615.361858 0.0300 FIRE: 38 22:31:55 -615.362260 0.0447 FIRE: 39 22:31:55 -615.362762 0.0536 FIRE: 40 22:31:55 -615.363398 0.0545 FIRE: 41 22:31:55 -615.364183 0.0458 FIRE: 42 22:31:55 -615.365069 0.0274 FIRE: 43 22:31:55 -615.365869 0.0119 FIRE: 44 22:31:55 -615.366384 0.0220 FIRE: 45 22:31:55 -615.366730 0.0352 FIRE: 46 22:31:55 -615.367076 0.0305 FIRE: 47 22:31:55 -615.367309 0.0147 FIRE: 48 22:31:55 -615.367394 0.0138 FIRE: 49 22:31:55 -615.367532 0.0121 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -49.860394 Iterations: 611 Function evaluations: 1048 Current VFE: -49.8603935665 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4575.17044346 Current Relaxation Volume: -409.725344565 Current Cell: [[14.91539435 0. 0. ] [-7.40657366 13.07773777 0. ] [-0.03075162 -0.03583541 23.4552417 ]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:22 -615.397983 0.0524 FIRE: 1 22:32:22 -615.399002 0.0478 FIRE: 2 22:32:22 -615.400656 0.0401 FIRE: 3 22:32:22 -615.402390 0.0332 FIRE: 4 22:32:22 -615.403775 0.0301 FIRE: 5 22:32:22 -615.404715 0.0271 FIRE: 6 22:32:22 -615.405379 0.0260 FIRE: 7 22:32:22 -615.405954 0.0256 FIRE: 8 22:32:22 -615.406574 0.0211 FIRE: 9 22:32:22 -615.407230 0.0207 FIRE: 10 22:32:22 -615.407921 0.0208 FIRE: 11 22:32:22 -615.408658 0.0202 FIRE: 12 22:32:22 -615.409399 0.0168 FIRE: 13 22:32:22 -615.410089 0.0200 FIRE: 14 22:32:22 -615.410748 0.0229 FIRE: 15 22:32:22 -615.411492 0.0286 FIRE: 16 22:32:22 -615.412471 0.0395 FIRE: 17 22:32:22 -615.413993 0.0524 FIRE: 18 22:32:22 -615.416516 0.0631 FIRE: 19 22:32:22 -615.420425 0.0538 FIRE: 20 22:32:22 -615.425332 0.0409 FIRE: 21 22:32:22 -615.430586 0.0536 FIRE: 22 22:32:22 -615.436043 0.1896 FIRE: 23 22:32:22 -615.440083 0.0748 FIRE: 24 22:32:22 -615.440573 0.1852 FIRE: 25 22:32:22 -615.442095 0.1276 FIRE: 26 22:32:22 -615.443812 0.0761 FIRE: 27 22:32:22 -615.444644 0.0857 FIRE: 28 22:32:22 -615.445177 0.1296 FIRE: 29 22:32:22 -615.446618 0.1319 FIRE: 30 22:32:22 -615.449095 0.0937 FIRE: 31 22:32:23 -615.451731 0.0852 FIRE: 32 22:32:23 -615.454169 0.0817 FIRE: 33 22:32:23 -615.457145 0.1014 FIRE: 34 22:32:23 -615.461542 0.0915 FIRE: 35 22:32:23 -615.466353 0.0993 FIRE: 36 22:32:23 -615.471585 0.1102 FIRE: 37 22:32:23 -615.478542 0.1242 FIRE: 38 22:32:23 -615.486689 0.1252 FIRE: 39 22:32:23 -615.497100 0.0946 FIRE: 40 22:32:23 -615.507520 0.1007 FIRE: 41 22:32:23 -615.515576 0.1093 FIRE: 42 22:32:23 -615.521769 0.1799 FIRE: 43 22:32:23 -615.524044 0.1587 FIRE: 44 22:32:23 -615.527366 0.1199 FIRE: 45 22:32:23 -615.530899 0.0706 FIRE: 46 22:32:23 -615.534336 0.0609 FIRE: 47 22:32:23 -615.537014 0.0572 FIRE: 48 22:32:23 -615.538872 0.0564 FIRE: 49 22:32:23 -615.540578 0.0736 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -50.048296 Iterations: 558 Function evaluations: 960 Current VFE: -50.0482964204 Energy of Supercell: -567.808824497 Unrelaxed Cell Volume: 4165.4450989 Current Relaxed Cell Volume: 4589.24536883 Current Relaxation Volume: -423.800269927 Current Cell: [[14.93184261 0. 0. ] [-7.40088608 13.09271287 0. ] [-0.07534802 -0.08988899 23.47460163]] System Collapsed. Volume significantly changed.