element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', '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: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:26:46 -70.911197 3.573168 BFGS: 1 16:26:46 -70.963393 4.264898 BFGS: 2 16:26:46 -71.423618 0.725168 BFGS: 3 16:26:46 -71.450751 0.968016 BFGS: 4 16:26:46 -71.496534 0.598498 BFGS: 5 16:26:47 -71.521016 0.438182 BFGS: 6 16:26:47 -71.540727 0.374160 BFGS: 7 16:26:48 -71.568407 0.404545 BFGS: 8 16:26:48 -71.596132 0.319610 BFGS: 9 16:26:49 -71.611997 0.204022 BFGS: 10 16:26:49 -71.616212 0.155296 BFGS: 11 16:26:49 -71.618443 0.119218 BFGS: 12 16:26:49 -71.619537 0.047021 BFGS: 13 16:26:50 -71.619973 0.032316 BFGS: 14 16:26:50 -71.620200 0.041503 BFGS: 15 16:26:50 -71.620649 0.048229 BFGS: 16 16:26:50 -71.620889 0.029164 BFGS: 17 16:26:50 -71.620971 0.021221 BFGS: 18 16:26:51 -71.620989 0.019807 BFGS: 19 16:26:51 -71.621010 0.017820 BFGS: 20 16:26:51 -71.621063 0.021187 BFGS: 21 16:26:51 -71.621169 0.031387 BFGS: 22 16:26:51 -71.621331 0.035151 BFGS: 23 16:26:52 -71.621467 0.023026 BFGS: 24 16:26:52 -71.621514 0.006576 BFGS: 25 16:26:52 -71.621519 0.001452 BFGS: 26 16:26:52 -71.621519 0.001401 BFGS: 27 16:26:52 -71.621519 0.001374 BFGS: 28 16:26:53 -71.621519 0.001233 BFGS: 29 16:26:53 -71.621520 0.000959 BFGS: 30 16:26:53 -71.621521 0.000463 BFGS: 31 16:26:53 -71.621521 0.000366 BFGS: 32 16:26:53 -71.621521 0.000117 BFGS: 33 16:26:54 -71.621521 0.000025 BFGS: 34 16:26:54 -71.621521 0.000019 BFGS: 35 16:26:54 -71.621521 0.000019 BFGS: 36 16:26:54 -71.621521 0.000017 BFGS: 37 16:26:54 -71.621521 0.000015 BFGS: 38 16:26:54 -71.621521 0.000014 BFGS: 39 16:26:54 -71.621521 0.000010 BFGS: 40 16:26:54 -71.621521 0.000004 BFGS: 41 16:26:54 -71.621521 0.000001 BFGS: 42 16:26:54 -71.621521 0.000000 BFGS: 43 16:26:54 -71.621521 0.000000 Minimization converged after 43 steps. Maximum force component: 1.7987508704742088e-09 eV/Angstrom Maximum stress component: 4.1804016747415046e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.45450820e-01 9.84288279e-34 8.69476084e-01] [5.45491804e-02 3.69108105e-35 1.30523916e-01] [4.45450820e-01 5.00000000e-01 8.69476084e-01] [5.54549180e-01 5.00000000e-01 1.30523916e-01] [4.41653761e-01 1.18114593e-33 6.53493410e-01] [5.58346239e-01 1.42721800e-33 3.46506590e-01] [9.41653761e-01 5.00000000e-01 6.53493410e-01] [5.83462386e-02 5.00000000e-01 3.46506590e-01] [7.86986981e-01 1.06426170e-33 5.77739239e-02] [2.13013019e-01 0.00000000e+00 9.42226076e-01] [2.86986981e-01 5.00000000e-01 5.77739239e-02] [7.13013019e-01 5.00000000e-01 9.42226076e-01] [2.76938844e-01 1.96857656e-34 5.81752956e-01] [7.23061156e-01 2.46072070e-34 4.18247044e-01] [7.76938844e-01 5.00000000e-01 5.81752956e-01] [2.23061156e-01 5.00000000e-01 4.18247044e-01]] cellpar = Cell([[14.031866043378393, -3.6866687346549776e-18, 0.012853562357235258], [-1.0170666801636091e-18, 3.9133452787871934, -2.0127858452614514e-18], [0.7710013884299344, -3.508013421861551e-18, 6.430250587642659]]) forces = [[ 5.13031354e-10 7.90192173e-28 -1.79875087e-09] [-5.13031354e-10 -7.90192173e-28 1.79875087e-09] [ 5.13031354e-10 7.90192173e-28 -1.79875087e-09] [-5.13031354e-10 -7.90192173e-28 1.79875087e-09] [-2.66887693e-11 3.62062804e-29 -5.68111808e-11] [ 2.66887693e-11 -3.62062804e-29 5.68111808e-11] [-2.66887693e-11 3.62062804e-29 -5.68111808e-11] [ 2.66887693e-11 -3.62062804e-29 5.68111808e-11] [-3.08446907e-10 6.47405238e-28 -1.10194114e-09] [ 3.08446907e-10 -6.47405238e-28 1.10194114e-09] [-3.08446907e-10 6.47405238e-28 -1.10194114e-09] [ 3.08446907e-10 -6.47405238e-28 1.10194114e-09] [-9.83786663e-11 7.61154235e-28 -1.43036297e-09] [ 9.83786663e-11 -7.61154235e-28 1.43036297e-09] [-9.83786663e-11 7.61154235e-28 -1.43036297e-09] [ 9.83786663e-11 -7.61154235e-28 1.43036297e-09]] stress = [ 2.15372314e-10 -4.18040167e-10 1.42339356e-10 5.23097609e-29 2.01301000e-10 6.51179356e-29] energy per atom = -4.476345083373515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0