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_001 ==== 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 09:37:53 -70.911197 3.573168 BFGS: 1 09:37:53 -70.963393 4.264898 BFGS: 2 09:37:53 -71.423618 0.725168 BFGS: 3 09:37:53 -71.450751 0.968016 BFGS: 4 09:37:53 -71.496534 0.598498 BFGS: 5 09:37:53 -71.521016 0.438182 BFGS: 6 09:37:53 -71.540727 0.374160 BFGS: 7 09:37:53 -71.568407 0.404545 BFGS: 8 09:37:53 -71.596132 0.319610 BFGS: 9 09:37:53 -71.611997 0.204022 BFGS: 10 09:37:53 -71.616212 0.155296 BFGS: 11 09:37:53 -71.618443 0.119218 BFGS: 12 09:37:54 -71.619537 0.047021 BFGS: 13 09:37:54 -71.619973 0.032316 BFGS: 14 09:37:54 -71.620200 0.041503 BFGS: 15 09:37:54 -71.620649 0.048229 BFGS: 16 09:37:54 -71.620889 0.029164 BFGS: 17 09:37:54 -71.620971 0.021221 BFGS: 18 09:37:54 -71.620989 0.019807 BFGS: 19 09:37:54 -71.621010 0.017820 BFGS: 20 09:37:54 -71.621063 0.021187 BFGS: 21 09:37:54 -71.621169 0.031387 BFGS: 22 09:37:54 -71.621331 0.035151 BFGS: 23 09:37:54 -71.621467 0.023026 BFGS: 24 09:37:54 -71.621514 0.006576 BFGS: 25 09:37:54 -71.621519 0.001452 BFGS: 26 09:37:54 -71.621519 0.001401 BFGS: 27 09:37:54 -71.621519 0.001374 BFGS: 28 09:37:54 -71.621519 0.001233 BFGS: 29 09:37:54 -71.621520 0.000959 BFGS: 30 09:37:54 -71.621521 0.000463 BFGS: 31 09:37:54 -71.621521 0.000366 BFGS: 32 09:37:54 -71.621521 0.000117 BFGS: 33 09:37:54 -71.621521 0.000025 BFGS: 34 09:37:54 -71.621521 0.000019 BFGS: 35 09:37:54 -71.621521 0.000019 BFGS: 36 09:37:54 -71.621521 0.000017 BFGS: 37 09:37:54 -71.621521 0.000015 BFGS: 38 09:37:54 -71.621521 0.000014 BFGS: 39 09:37:55 -71.621521 0.000010 BFGS: 40 09:37:55 -71.621521 0.000004 BFGS: 41 09:37:55 -71.621521 0.000001 BFGS: 42 09:37:55 -71.621521 0.000000 BFGS: 43 09:37:55 -71.621521 0.000000 Minimization converged after 43 steps. Maximum force component: 1.7986894335075831e-09 eV/Angstrom Maximum stress component: 4.180401520158323e-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 0.00000000e+00 8.69476084e-01] [5.45491804e-02 0.00000000e+00 1.30523916e-01] [4.45450820e-01 5.00000000e-01 8.69476084e-01] [5.54549180e-01 5.00000000e-01 1.30523916e-01] [4.41653761e-01 0.00000000e+00 6.53493410e-01] [5.58346239e-01 0.00000000e+00 3.46506590e-01] [9.41653761e-01 5.00000000e-01 6.53493410e-01] [5.83462386e-02 5.00000000e-01 3.46506590e-01] [7.86986981e-01 0.00000000e+00 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 1.53795044e-34 5.81752956e-01] [7.23061156e-01 0.00000000e+00 4.18247044e-01] [7.76938844e-01 5.00000000e-01 5.81752956e-01] [2.23061156e-01 5.00000000e-01 4.18247044e-01]] cellpar = Cell([[14.0318660433784, 3.121385587449226e-18, 0.012853562357226083], [8.606034406611363e-19, 3.913345278787194, -9.10420622384159e-20], [0.7710013884299394, 2.224939382959373e-20, 6.430250587642659]]) forces = [[ 5.13060636e-10 1.55897106e-28 -1.79868943e-09] [-5.13060636e-10 -1.55897106e-28 1.79868943e-09] [ 5.13060636e-10 1.55897106e-28 -1.79868943e-09] [-5.13060636e-10 -1.55812694e-28 1.79868943e-09] [-2.66102695e-11 -4.60070252e-30 -5.68309844e-11] [ 2.66102695e-11 4.49217218e-30 5.68309844e-11] [-2.66102695e-11 -4.60070252e-30 -5.68309844e-11] [ 2.66102695e-11 4.40775970e-30 5.68309844e-11] [-3.08396114e-10 -4.30286877e-29 -1.10191221e-09] [ 3.08396114e-10 4.30339635e-29 1.10191221e-09] [-3.08396114e-10 -4.30286877e-29 -1.10191221e-09] [ 3.08396114e-10 4.30347172e-29 1.10191221e-09] [-9.84786974e-11 1.12972267e-29 -1.43038420e-09] [ 9.84786974e-11 -1.16831123e-29 1.43038420e-09] [-9.84786974e-11 1.10560482e-29 -1.43038420e-09] [ 9.84786974e-11 -1.12972267e-29 1.43038420e-09]] stress = [ 2.15371970e-10 -4.18040152e-10 1.42340799e-10 9.27792980e-26 2.01300498e-10 -5.51002620e-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