element(s): ['C', 'Fe'] AFLOW prototype label: AB4_tI10_87_a_h Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7467', '0.42063527', '0.92282991', '0.71989371'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.92282991 0.71989371 0. ]] spacegroup = 87 cell = [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]] ========================================= Step Time Energy fmax BFGS: 0 12:06:55 -89.927881 9.348675 BFGS: 1 12:06:55 -92.573385 7.830210 BFGS: 2 12:06:55 -93.440341 7.611029 BFGS: 3 12:06:55 -94.182749 7.411696 BFGS: 4 12:06:55 -94.819682 7.194541 BFGS: 5 12:06:55 -95.367659 6.962553 BFGS: 6 12:06:55 -95.844778 6.704371 BFGS: 7 12:06:55 -96.265977 6.435149 BFGS: 8 12:06:55 -96.642765 6.158694 BFGS: 9 12:06:55 -96.984020 5.880216 BFGS: 10 12:06:55 -97.296857 5.621051 BFGS: 11 12:06:55 -97.586258 5.324213 BFGS: 12 12:06:56 -97.854751 5.014618 BFGS: 13 12:06:56 -98.104506 4.689793 BFGS: 14 12:06:56 -98.336844 4.345869 BFGS: 15 12:06:56 -98.552303 3.978718 BFGS: 16 12:06:56 -98.750956 3.601189 BFGS: 17 12:06:56 -98.932431 3.174218 BFGS: 18 12:06:56 -99.094933 2.710449 BFGS: 19 12:06:56 -99.236680 2.204758 BFGS: 20 12:06:56 -99.355483 1.652599 BFGS: 21 12:06:57 -99.448759 1.050291 BFGS: 22 12:06:57 -99.513654 0.598075 BFGS: 23 12:06:57 -99.547508 0.556766 BFGS: 24 12:06:57 -99.556035 0.465599 BFGS: 25 12:06:57 -99.566873 0.350763 BFGS: 26 12:06:57 -99.571270 0.118989 BFGS: 27 12:06:57 -99.571840 0.033725 BFGS: 28 12:06:57 -99.571884 0.013721 BFGS: 29 12:06:57 -99.571891 0.004534 BFGS: 30 12:06:57 -99.571892 0.001007 BFGS: 31 12:06:57 -99.571892 0.000097 BFGS: 32 12:06:57 -99.571892 0.000009 BFGS: 33 12:06:57 -99.571892 0.000000 BFGS: 34 12:06:57 -99.571892 0.000000 Minimization converged after 34 steps. Maximum force component: 7.4146744420434136e-09 eV/Angstrom Maximum stress component: 6.821627980414336e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.11707360e-01 7.15149779e-01 0.00000000e+00] [8.82926401e-02 2.84850221e-01 9.20249025e-34] [2.84850221e-01 9.11707360e-01 1.84049805e-33] [7.15149779e-01 8.82926401e-02 1.15031128e-34] [4.11707360e-01 2.15149779e-01 5.00000000e-01] [5.88292640e-01 7.84850221e-01 5.00000000e-01] [7.84850221e-01 4.11707360e-01 5.00000000e-01] [2.15149779e-01 5.88292640e-01 5.00000000e-01]] cellpar = Cell([[6.7184711811738405, 4.2295933266991655e-18, 2.2854631655879682e-32], [-4.229593326699165e-18, 6.718471181173841, 9.282199579040434e-18], [1.2596460943846917e-31, 3.912791345498672e-18, 2.5114027526150924]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.67008183e-09 -7.41467444e-09 -1.02441317e-26] [-3.67008183e-09 7.41467444e-09 1.02440698e-26] [ 7.41467444e-09 3.67008183e-09 5.07050118e-27] [-7.41467444e-09 -3.67008183e-09 -5.07053213e-27] [ 3.67008183e-09 -7.41467444e-09 -1.02440853e-26] [-3.67008183e-09 7.41467444e-09 1.02440698e-26] [ 7.41467444e-09 3.67008183e-09 5.07060952e-27] [-7.41467444e-09 -3.67008183e-09 -5.07050118e-27]] stress = [-3.20414046e-10 -3.20414046e-10 -6.82162798e-10 5.66205598e-26 1.12901044e-41 -1.74767034e-32] energy per atom = -9.957189213670357 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0