element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 10:20:56 -92.855871 3.146136 BFGS: 1 10:20:57 -93.338195 3.125523 BFGS: 2 10:20:57 -93.842928 3.094740 BFGS: 3 10:20:57 -94.313520 3.054178 BFGS: 4 10:20:58 -94.748381 3.003362 BFGS: 5 10:20:58 -95.148554 2.943031 BFGS: 6 10:20:58 -95.517856 2.874841 BFGS: 7 10:20:58 -95.861770 2.800063 BFGS: 8 10:20:58 -96.185593 2.721301 BFGS: 9 10:20:58 -96.492347 2.640096 BFGS: 10 10:20:58 -96.784526 2.557521 BFGS: 11 10:20:58 -97.064186 2.474346 BFGS: 12 10:20:58 -97.332929 2.391054 BFGS: 13 10:20:58 -97.591927 2.307887 BFGS: 14 10:20:58 -97.841976 2.224902 BFGS: 15 10:20:59 -98.083564 2.142029 BFGS: 16 10:20:59 -98.316936 2.059115 BFGS: 17 10:20:59 -98.542152 1.975962 BFGS: 18 10:21:00 -98.759136 1.892345 BFGS: 19 10:21:00 -98.967716 1.808040 BFGS: 20 10:21:00 -99.167656 1.722826 BFGS: 21 10:21:01 -99.358675 1.636496 BFGS: 22 10:21:01 -99.540468 1.548863 BFGS: 23 10:21:01 -99.712718 1.459754 BFGS: 24 10:21:01 -99.875048 1.368560 BFGS: 25 10:21:01 -100.026282 1.274699 BFGS: 26 10:21:02 -100.165784 1.187583 BFGS: 27 10:21:02 -100.293794 1.103089 BFGS: 28 10:21:02 -100.410484 1.017119 BFGS: 29 10:21:02 -100.516122 0.929645 BFGS: 30 10:21:02 -100.610938 0.840666 BFGS: 31 10:21:02 -100.695160 0.750212 BFGS: 32 10:21:02 -100.769043 0.658346 BFGS: 33 10:21:02 -100.832893 0.565174 BFGS: 34 10:21:02 -100.887099 0.548110 BFGS: 35 10:21:02 -100.932174 0.610316 BFGS: 36 10:21:02 -100.968832 0.667468 BFGS: 37 10:21:02 -100.998116 0.717542 BFGS: 38 10:21:02 -101.021639 0.757199 BFGS: 39 10:21:03 -101.042019 0.780516 BFGS: 40 10:21:03 -101.063404 0.776636 BFGS: 41 10:21:03 -101.089367 0.730504 BFGS: 42 10:21:03 -101.113799 0.660008 BFGS: 43 10:21:03 -101.137958 0.574705 BFGS: 44 10:21:03 -101.161027 0.480103 BFGS: 45 10:21:03 -101.181835 0.379979 BFGS: 46 10:21:03 -101.199370 0.277141 BFGS: 47 10:21:03 -101.212948 0.173707 BFGS: 48 10:21:03 -101.222232 0.118443 BFGS: 49 10:21:03 -101.227178 0.077452 BFGS: 50 10:21:03 -101.229046 0.057990 BFGS: 51 10:21:03 -101.230882 0.024255 BFGS: 52 10:21:03 -101.231324 0.009532 BFGS: 53 10:21:03 -101.231388 0.006071 BFGS: 54 10:21:03 -101.231394 0.004462 BFGS: 55 10:21:03 -101.231399 0.002717 BFGS: 56 10:21:03 -101.231403 0.001677 BFGS: 57 10:21:03 -101.231405 0.001742 BFGS: 58 10:21:03 -101.231406 0.001621 BFGS: 59 10:21:03 -101.231406 0.001229 BFGS: 60 10:21:04 -101.231406 0.000730 BFGS: 61 10:21:04 -101.231406 0.000403 BFGS: 62 10:21:04 -101.231406 0.000253 BFGS: 63 10:21:04 -101.231406 0.000156 BFGS: 64 10:21:04 -101.231406 0.000066 BFGS: 65 10:21:04 -101.231406 0.000024 BFGS: 66 10:21:04 -101.231406 0.000016 BFGS: 67 10:21:04 -101.231406 0.000009 BFGS: 68 10:21:04 -101.231406 0.000005 BFGS: 69 10:21:04 -101.231406 0.000002 BFGS: 70 10:21:04 -101.231406 0.000001 BFGS: 71 10:21:04 -101.231406 0.000000 BFGS: 72 10:21:04 -101.231406 0.000000 BFGS: 73 10:21:04 -101.231406 0.000000 BFGS: 74 10:21:04 -101.231406 0.000000 BFGS: 75 10:21:04 -101.231406 0.000000 BFGS: 76 10:21:04 -101.231406 0.000000 BFGS: 77 10:21:04 -101.231406 0.000000 Minimization converged after 77 steps. Maximum force component: 1.0390118095005992e-08 eV/Angstrom Maximum stress component: 5.239094613347174e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.19108918 0.80891082 0.69006067] [0.19108918 0.38217836 0.69006067] [0.61782164 0.80891082 0.69006067] [0.80891082 0.19108918 0.19006067] [0.80891082 0.61782164 0.19006067] [0.38217836 0.19108918 0.19006067] [0.33333333 0.66666667 0.90611183] [0.66666667 0.33333333 0.40611183] [0.54180997 0.45819003 0.90504521] [0.54180997 0.08361993 0.90504521] [0.91638007 0.45819003 0.90504521] [0.45819003 0.54180997 0.40504521] [0.45819003 0.91638007 0.40504521] [0.08361993 0.54180997 0.40504521] [0.12277722 0.87722278 0.08443203] [0.12277722 0.24555444 0.08443203] [0.75444556 0.87722278 0.08443203] [0.87722278 0.12277722 0.58443203] [0.87722278 0.75444556 0.58443203] [0.24555444 0.12277722 0.58443203]] cellpar = Cell([[6.619192385753409, 4.259107407338586e-17, -9.984203739092193e-39], [-3.3095961928767044, 5.732388758598979, 8.942025227242143e-38], [6.951114454070759e-37, -2.679321754174467e-36, 4.449100220713309]]) forces = [[ 7.12406901e-09 -4.11308316e-09 -1.08434591e-09] [ 3.56863424e-25 8.22616632e-09 -1.08434591e-09] [-7.12406901e-09 -4.11308316e-09 -1.08434591e-09] [-7.12406901e-09 4.11308316e-09 -1.08434591e-09] [ 1.01195348e-24 -8.22616632e-09 -1.08434591e-09] [ 7.12406901e-09 4.11308316e-09 -1.08434591e-09] [-1.74054070e-30 1.50735246e-30 -9.20705683e-09] [ 2.61081105e-30 -1.50735246e-30 -9.20705683e-09] [ 5.45819820e-09 -3.15129220e-09 2.30760774e-09] [-5.00613301e-25 6.30258440e-09 2.30760774e-09] [-5.45819820e-09 -3.15129220e-09 2.30760774e-09] [-5.45819820e-09 3.15129220e-09 2.30760774e-09] [ 8.70229946e-26 -6.30258440e-09 2.30760774e-09] [ 5.45819820e-09 3.15129220e-09 2.30760774e-09] [-8.99810622e-09 5.19505905e-09 1.84576096e-09] [-3.24259563e-25 -1.03901181e-08 1.84576096e-09] [ 8.99810622e-09 5.19505905e-09 1.84576096e-09] [ 8.99810622e-09 -5.19505905e-09 1.84576096e-09] [-3.60148889e-25 1.03901181e-08 1.84576096e-09] [-8.99810622e-09 -5.19505905e-09 1.84576096e-09]] stress = [ 1.43192950e-10 1.43192950e-10 5.23909461e-10 -2.57757531e-33 4.46449140e-33 5.12190886e-26] energy per atom = -5.061570312721868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0