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 01:45:45 -92.855871 3.1461 BFGS: 1 01:45:45 -93.338195 3.1255 BFGS: 2 01:45:45 -93.842928 3.0947 BFGS: 3 01:45:45 -94.313520 3.0542 BFGS: 4 01:45:45 -94.748381 3.0034 BFGS: 5 01:45:45 -95.148554 2.9430 BFGS: 6 01:45:45 -95.517856 2.8748 BFGS: 7 01:45:45 -95.861770 2.8001 BFGS: 8 01:45:45 -96.185593 2.7213 BFGS: 9 01:45:45 -96.492347 2.6401 BFGS: 10 01:45:45 -96.784526 2.5575 BFGS: 11 01:45:45 -97.064186 2.4743 BFGS: 12 01:45:45 -97.332929 2.3911 BFGS: 13 01:45:45 -97.591927 2.3079 BFGS: 14 01:45:45 -97.841976 2.2249 BFGS: 15 01:45:45 -98.083564 2.1420 BFGS: 16 01:45:45 -98.316936 2.0591 BFGS: 17 01:45:45 -98.542152 1.9760 BFGS: 18 01:45:45 -98.759136 1.8923 BFGS: 19 01:45:45 -98.967716 1.8080 BFGS: 20 01:45:45 -99.167656 1.7228 BFGS: 21 01:45:45 -99.358675 1.6365 BFGS: 22 01:45:45 -99.540468 1.5489 BFGS: 23 01:45:45 -99.712718 1.4598 BFGS: 24 01:45:45 -99.875048 1.3686 BFGS: 25 01:45:45 -100.026282 1.2747 BFGS: 26 01:45:45 -100.165784 1.1876 BFGS: 27 01:45:45 -100.293794 1.1031 BFGS: 28 01:45:45 -100.410484 1.0171 BFGS: 29 01:45:45 -100.516122 0.9296 BFGS: 30 01:45:45 -100.610938 0.8407 BFGS: 31 01:45:45 -100.695160 0.7502 BFGS: 32 01:45:45 -100.769043 0.6583 BFGS: 33 01:45:45 -100.832893 0.5652 BFGS: 34 01:45:45 -100.887099 0.5481 BFGS: 35 01:45:45 -100.932174 0.6103 BFGS: 36 01:45:45 -100.968832 0.6675 BFGS: 37 01:45:45 -100.998116 0.7175 BFGS: 38 01:45:45 -101.021639 0.7572 BFGS: 39 01:45:45 -101.042019 0.7805 BFGS: 40 01:45:45 -101.063404 0.7766 BFGS: 41 01:45:45 -101.089367 0.7305 BFGS: 42 01:45:45 -101.113799 0.6600 BFGS: 43 01:45:45 -101.137958 0.5747 BFGS: 44 01:45:45 -101.161027 0.4801 BFGS: 45 01:45:45 -101.181835 0.3800 BFGS: 46 01:45:45 -101.199370 0.2771 BFGS: 47 01:45:45 -101.212948 0.1737 BFGS: 48 01:45:45 -101.222232 0.1184 BFGS: 49 01:45:45 -101.227178 0.0775 BFGS: 50 01:45:45 -101.229046 0.0580 BFGS: 51 01:45:45 -101.230882 0.0243 BFGS: 52 01:45:45 -101.231324 0.0095 BFGS: 53 01:45:45 -101.231388 0.0061 BFGS: 54 01:45:45 -101.231394 0.0045 BFGS: 55 01:45:45 -101.231399 0.0027 BFGS: 56 01:45:45 -101.231403 0.0017 BFGS: 57 01:45:45 -101.231405 0.0017 BFGS: 58 01:45:45 -101.231406 0.0016 BFGS: 59 01:45:45 -101.231406 0.0012 BFGS: 60 01:45:45 -101.231406 0.0007 BFGS: 61 01:45:45 -101.231406 0.0004 BFGS: 62 01:45:45 -101.231406 0.0003 BFGS: 63 01:45:45 -101.231406 0.0002 BFGS: 64 01:45:45 -101.231406 0.0001 BFGS: 65 01:45:45 -101.231406 0.0000 BFGS: 66 01:45:45 -101.231406 0.0000 BFGS: 67 01:45:45 -101.231406 0.0000 BFGS: 68 01:45:45 -101.231406 0.0000 BFGS: 69 01:45:45 -101.231406 0.0000 BFGS: 70 01:45:45 -101.231406 0.0000 BFGS: 71 01:45:45 -101.231406 0.0000 BFGS: 72 01:45:45 -101.231406 0.0000 BFGS: 73 01:45:45 -101.231406 0.0000 BFGS: 74 01:45:45 -101.231406 0.0000 BFGS: 75 01:45:45 -101.231406 0.0000 BFGS: 76 01:45:45 -101.231406 0.0000 BFGS: 77 01:45:45 -101.231406 0.0000 Minimization converged after 77 steps. Maximum force component: 1.0390153469459838e-08 eV/Angstrom Maximum stress component: 5.239111409826562e-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([[6.619192385753419, 6.422323826069304e-17, 4.626986639324285e-37], [-3.3095961928767097, 5.73238875859898, 5.317097849823391e-37], [-2.704731201044083e-37, 2.09412006609783e-36, 4.449100220713309]]) forces = [[ 7.12405957e-09 -4.11307771e-09 -1.08435448e-09] [ 1.06506553e-24 8.22615542e-09 -1.08435448e-09] [-7.12405957e-09 -4.11307771e-09 -1.08435448e-09] [-7.12405957e-09 4.11307771e-09 -1.08435448e-09] [ 3.03751372e-25 -8.22615542e-09 -1.08435448e-09] [ 7.12405957e-09 4.11307771e-09 -1.08435448e-09] [ 4.35135175e-31 -4.32939462e-45 -9.20706252e-09] [ 5.59722821e-46 -4.33361656e-45 -9.20706252e-09] [ 5.45817831e-09 -3.15128072e-09 2.30761055e-09] [-3.29240813e-26 6.30256143e-09 2.30761055e-09] [-5.45817831e-09 -3.15128072e-09 2.30761055e-09] [-5.45817831e-09 3.15128072e-09 2.30761055e-09] [-6.51484370e-25 -6.30256143e-09 2.30761055e-09] [ 5.45817831e-09 3.15128072e-09 2.30761055e-09] [-8.99813685e-09 5.19507673e-09 1.84576778e-09] [ 2.30431199e-25 -1.03901535e-08 1.84576778e-09] [ 8.99813685e-09 5.19507673e-09 1.84576778e-09] [ 8.99813685e-09 -5.19507673e-09 1.84576778e-09] [-1.05761181e-24 1.03901535e-08 1.84576778e-09] [-8.99813685e-09 -5.19507673e-09 1.84576778e-09]] stress = [1.43196870e-10 1.43196870e-10 5.23911141e-10 6.44393827e-34 1.11612285e-33 3.67507297e-26] energy per atom = -5.0615703127218605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0