element(s): ['C', 'Si'] AFLOW prototype label: A2B_tP6_131_i_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1802', '2.1648324', '0.59917023'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0.5 0.59917023] [0. 0. 0.25 ]] spacegroup = 131 cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]] ========================================= Step Time Energy fmax BFGS: 0 20:40:58 -2.466359 12.701117 BFGS: 1 20:40:58 -3.286437 11.459942 BFGS: 2 20:40:58 -4.019826 10.388280 BFGS: 3 20:40:59 -4.692888 9.359193 BFGS: 4 20:40:59 -5.300209 8.408986 BFGS: 5 20:40:59 -5.848106 7.527033 BFGS: 6 20:41:00 -6.340198 6.709166 BFGS: 7 20:41:00 -6.780307 5.951075 BFGS: 8 20:41:00 -7.172169 5.248725 BFGS: 9 20:41:00 -7.519387 4.598537 BFGS: 10 20:41:01 -7.825385 3.997570 BFGS: 11 20:41:01 -8.093386 3.443120 BFGS: 12 20:41:01 -8.326422 2.932666 BFGS: 13 20:41:02 -8.527353 2.463847 BFGS: 14 20:41:02 -8.698901 2.035829 BFGS: 15 20:41:02 -8.843749 1.648878 BFGS: 16 20:41:03 -8.964432 1.300307 BFGS: 17 20:41:03 -9.063348 0.987624 BFGS: 18 20:41:03 -9.142766 0.708609 BFGS: 19 20:41:04 -9.204836 0.477945 BFGS: 20 20:41:04 -9.251619 0.398559 BFGS: 21 20:41:04 -9.285109 0.329190 BFGS: 22 20:41:04 -9.307301 0.268161 BFGS: 23 20:41:05 -9.320347 0.230310 BFGS: 24 20:41:05 -9.325835 0.283454 BFGS: 25 20:41:05 -9.330367 0.290162 BFGS: 26 20:41:06 -9.336401 0.242965 BFGS: 27 20:41:06 -9.341273 0.145167 BFGS: 28 20:41:06 -9.343828 0.143236 BFGS: 29 20:41:07 -9.344903 0.080580 BFGS: 30 20:41:07 -9.345087 0.026073 BFGS: 31 20:41:07 -9.345103 0.009763 BFGS: 32 20:41:07 -9.345106 0.002418 BFGS: 33 20:41:08 -9.345107 0.000315 BFGS: 34 20:41:08 -9.345107 0.000073 BFGS: 35 20:41:08 -9.345107 0.000008 BFGS: 36 20:41:09 -9.345107 0.000000 BFGS: 37 20:41:09 -9.345107 0.000000 Minimization converged after 37 steps. Maximum force component: 3.2740512601395206e-10 eV/Angstrom Maximum stress component: 9.459148334702604e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[3.22870169e-34 5.00000000e-01 6.00231767e-01] [5.00000000e-01 0.00000000e+00 1.00231767e-01] [2.16749403e-34 5.00000000e-01 3.99768233e-01] [5.00000000e-01 6.90640756e-33 8.99768233e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.45320378e-33 7.50000000e-01]] cellpar = Cell([[3.5694249233799087, 6.492814982788096e-36, 6.250313848174268e-32], [3.629723768606659e-36, 3.5694249233799082, -3.890697511637472e-17], [-8.014398288584358e-34, -9.592387859824342e-17, 8.20315273198655]]) forces = [[ 3.19871538e-44 3.82852430e-27 -3.27405126e-10] [-8.79931180e-32 3.82852430e-27 -3.27405126e-10] [-5.49956988e-33 -3.82861229e-27 3.27405126e-10] [-3.51972472e-31 -3.82852430e-27 3.27405126e-10] [ 2.63979354e-31 2.63979354e-31 -2.87739296e-48] [ 1.75986236e-31 -1.75986236e-31 1.91826198e-48]] stress = [ 8.64062275e-11 8.64062275e-11 -9.45914833e-11 -5.55293706e-27 -1.68384225e-33 2.42685539e-49] energy per atom = -1.5575178060337664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0