element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:46:36 -311.263694 0.712772 BFGS: 1 15:46:37 -311.409866 0.224088 BFGS: 2 15:46:37 -311.436178 0.149013 BFGS: 3 15:46:38 -311.447747 0.144886 BFGS: 4 15:46:38 -311.457228 0.138953 BFGS: 5 15:46:39 -311.460294 0.135842 BFGS: 6 15:46:40 -311.463314 0.131696 BFGS: 7 15:46:40 -311.467215 0.124925 BFGS: 8 15:46:42 -311.472338 0.113920 BFGS: 9 15:46:44 -311.476675 0.102936 BFGS: 10 15:46:45 -311.480078 0.094200 BFGS: 11 15:46:46 -311.484041 0.084446 BFGS: 12 15:46:46 -311.490585 0.110594 BFGS: 13 15:46:48 -311.498948 0.127889 BFGS: 14 15:46:50 -311.505842 0.094820 BFGS: 15 15:46:51 -311.508417 0.048280 BFGS: 16 15:46:51 -311.509322 0.034692 BFGS: 17 15:46:52 -311.509922 0.027180 BFGS: 18 15:46:52 -311.510415 0.017058 BFGS: 19 15:46:53 -311.510584 0.007364 BFGS: 20 15:46:53 -311.510609 0.007638 BFGS: 21 15:46:54 -311.510613 0.007754 BFGS: 22 15:46:54 -311.510615 0.007723 BFGS: 23 15:46:54 -311.510620 0.007543 BFGS: 24 15:46:56 -311.510630 0.007101 BFGS: 25 15:46:57 -311.510650 0.007478 BFGS: 26 15:46:57 -311.510684 0.009737 BFGS: 27 15:46:57 -311.510725 0.009048 BFGS: 28 15:46:58 -311.510755 0.005408 BFGS: 29 15:46:58 -311.510772 0.004061 BFGS: 30 15:46:58 -311.510782 0.004794 BFGS: 31 15:46:59 -311.510789 0.003333 BFGS: 32 15:46:59 -311.510791 0.001084 BFGS: 33 15:47:00 -311.510792 0.000148 BFGS: 34 15:47:00 -311.510792 0.000014 BFGS: 35 15:47:01 -311.510792 0.000002 BFGS: 36 15:47:01 -311.510792 0.000000 BFGS: 37 15:47:01 -311.510792 0.000000 BFGS: 38 15:47:02 -311.510792 0.000000 BFGS: 39 15:47:02 -311.510792 0.000000 Minimization converged after 39 steps. Maximum force component: 3.323668738039638e-09 eV/Angstrom Maximum stress component: 3.2016548304665076e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.87175470e-35 3.17965479e-01] [4.01056078e-35 0.00000000e+00 8.17965479e-01] [1.12724532e-35 0.00000000e+00 6.82034521e-01] [0.00000000e+00 5.31450375e-36 1.82034521e-01] [3.33333333e-01 6.66666667e-01 3.19294088e-01] [6.66666667e-01 3.33333333e-01 8.19294088e-01] [6.66666667e-01 3.33333333e-01 6.80705912e-01] [3.33333333e-01 6.66666667e-01 1.80705912e-01] [5.33575869e-01 6.71517370e-02 2.50000000e-01] [9.32848263e-01 4.66424131e-01 2.50000000e-01] [5.33575869e-01 4.66424131e-01 2.50000000e-01] [4.66424131e-01 9.32848263e-01 7.50000000e-01] [6.71517370e-02 5.33575869e-01 7.50000000e-01] [4.66424131e-01 5.33575869e-01 7.50000000e-01] [7.98127027e-01 5.96254055e-01 2.50000000e-01] [4.03745945e-01 2.01872973e-01 2.50000000e-01] [7.98127027e-01 2.01872973e-01 2.50000000e-01] [2.01872973e-01 4.03745945e-01 7.50000000e-01] [5.96254055e-01 7.98127027e-01 7.50000000e-01] [2.01872973e-01 7.98127027e-01 7.50000000e-01] [5.42453492e-01 8.49069833e-02 6.35535939e-01] [9.15093017e-01 4.57546508e-01 6.35535939e-01] [5.42453492e-01 4.57546508e-01 6.35535939e-01] [4.57546508e-01 9.15093017e-01 1.35535939e-01] [8.49069833e-02 5.42453492e-01 1.35535939e-01] [4.57546508e-01 5.42453492e-01 1.35535939e-01] [8.49069833e-02 5.42453492e-01 3.64464061e-01] [4.57546508e-01 9.15093017e-01 3.64464061e-01] [4.57546508e-01 5.42453492e-01 3.64464061e-01] [9.15093017e-01 4.57546508e-01 8.64464061e-01] [5.42453492e-01 8.49069833e-02 8.64464061e-01] [5.42453492e-01 4.57546508e-01 8.64464061e-01] [8.76901266e-01 7.53802533e-01 1.39335100e-01] [2.46197467e-01 1.23098734e-01 1.39335100e-01] [8.76901266e-01 1.23098734e-01 1.39335100e-01] [1.23098734e-01 2.46197467e-01 6.39335100e-01] [7.53802533e-01 8.76901266e-01 6.39335100e-01] [1.23098734e-01 8.76901266e-01 6.39335100e-01] [7.53802533e-01 8.76901266e-01 8.60664900e-01] [1.23098734e-01 2.46197467e-01 8.60664900e-01] [1.23098734e-01 8.76901266e-01 8.60664900e-01] [2.46197467e-01 1.23098734e-01 3.60664900e-01] [8.76901266e-01 7.53802533e-01 3.60664900e-01] [8.76901266e-01 1.23098734e-01 3.60664900e-01] [2.79131189e-01 9.50021894e-01 6.49807459e-02] [4.99781057e-02 3.29109295e-01 6.49807459e-02] [6.70890705e-01 7.20868811e-01 6.49807459e-02] [7.20868811e-01 4.99781057e-02 5.64980746e-01] [9.50021894e-01 6.70890705e-01 5.64980746e-01] [3.29109295e-01 2.79131189e-01 5.64980746e-01] [9.50021894e-01 2.79131189e-01 9.35019254e-01] [3.29109295e-01 4.99781057e-02 9.35019254e-01] [7.20868811e-01 6.70890705e-01 9.35019254e-01] [4.99781057e-02 7.20868811e-01 4.35019254e-01] [6.70890705e-01 9.50021894e-01 4.35019254e-01] [2.79131189e-01 3.29109295e-01 4.35019254e-01] [7.20868811e-01 4.99781057e-02 9.35019254e-01] [9.50021894e-01 6.70890705e-01 9.35019254e-01] [3.29109295e-01 2.79131189e-01 9.35019254e-01] [2.79131189e-01 9.50021894e-01 4.35019254e-01] [4.99781057e-02 3.29109295e-01 4.35019254e-01] [6.70890705e-01 7.20868811e-01 4.35019254e-01] [4.99781057e-02 7.20868811e-01 6.49807459e-02] [6.70890705e-01 9.50021894e-01 6.49807459e-02] [2.79131189e-01 3.29109295e-01 6.49807459e-02] [9.50021894e-01 2.79131189e-01 5.64980746e-01] [3.29109295e-01 4.99781057e-02 5.64980746e-01] [7.20868811e-01 6.70890705e-01 5.64980746e-01]] cellpar = Cell([[10.37039382910159, 2.9869085562644636e-18, 6.647420627426638e-39], [-5.185196914550795, 8.981024503251335, 3.710857820047039e-39], [-1.7818095728080512e-37, -1.8692251708356655e-36, 16.98605243876984]]) forces = [[ 9.09287663e-48 9.53897327e-47 -8.66827082e-10] [-4.43126573e-30 2.95199130e-30 -8.66827082e-10] [-3.15301600e-30 7.37997825e-31 8.66827082e-10] [ 1.36346638e-30 -2.36159304e-30 8.66827082e-10] [-1.36346638e-30 3.54238956e-30 -3.09099964e-09] [ 3.53116488e-30 -1.39297089e-30 -3.09099964e-09] [-2.98258270e-31 -3.02579108e-30 3.09099964e-09] [-3.40866594e-30 1.18079652e-30 3.09099964e-09] [ 8.79063000e-25 3.32366874e-09 1.11663606e-30] [-2.87838156e-09 -1.66183437e-09 -5.58318029e-31] [ 2.87838156e-09 -1.66183437e-09 5.43376872e-49] [ 2.16186011e-25 -3.32366874e-09 -2.60333041e-48] [ 2.87838156e-09 1.66183437e-09 3.14670728e-48] [-2.87838156e-09 1.66183437e-09 -5.43376872e-49] [-2.72626788e-27 -1.96757244e-09 2.79159015e-31] [ 1.70396772e-09 9.83786220e-10 2.79159015e-31] [-1.70396772e-09 9.83786220e-10 -1.39579507e-30] [-1.31307931e-25 1.96757244e-09 1.54114070e-48] [-1.70396772e-09 -9.83786220e-10 -1.86281336e-48] [ 1.70396772e-09 -9.83786220e-10 3.21672658e-49] [-5.37864372e-26 1.73306660e-09 3.27752224e-11] [-1.50087970e-09 -8.66533298e-10 3.27752224e-11] [ 1.50087970e-09 -8.66533298e-10 3.27752224e-11] [ 4.22987272e-26 -1.73306660e-09 3.27752224e-11] [ 1.50087970e-09 8.66533298e-10 3.27752224e-11] [-1.50087970e-09 8.66533298e-10 3.27752224e-11] [ 1.50087970e-09 8.66533298e-10 -3.27752224e-11] [ 5.37864372e-26 -1.73306660e-09 -3.27752224e-11] [-1.50087970e-09 8.66533298e-10 -3.27752224e-11] [-1.50087970e-09 -8.66533298e-10 -3.27752224e-11] [-3.21854835e-25 1.73306660e-09 -3.27752224e-11] [ 1.50087970e-09 -8.66533298e-10 -3.27752224e-11] [-2.71930867e-26 2.43363478e-10 -1.03184628e-10] [-2.10758955e-10 -1.21681739e-10 -1.03184628e-10] [ 2.10758955e-10 -1.21681739e-10 -1.03184628e-10] [-4.89191320e-26 -2.43363478e-10 -1.03184628e-10] [ 2.10758955e-10 1.21681739e-10 -1.03184628e-10] [-2.10758955e-10 1.21681739e-10 -1.03184628e-10] [ 2.10758955e-10 1.21681739e-10 1.03184628e-10] [ 1.04388119e-26 -2.43363478e-10 1.03184628e-10] [-2.10758955e-10 1.21681739e-10 1.03184628e-10] [-2.10758955e-10 -1.21681739e-10 1.03184628e-10] [-1.04388119e-26 2.43363478e-10 1.03184628e-10] [ 2.10758955e-10 -1.21681739e-10 1.03184628e-10] [-1.49034895e-09 -1.16766863e-09 -1.66949385e-09] [ 1.75640517e-09 -7.06845739e-10 -1.66949385e-09] [-2.66056221e-10 1.87451437e-09 -1.66949385e-09] [ 1.49034895e-09 1.16766863e-09 -1.66949385e-09] [-1.75640517e-09 7.06845739e-10 -1.66949385e-09] [ 2.66056221e-10 -1.87451437e-09 -1.66949385e-09] [-2.66056221e-10 -1.87451437e-09 1.66949385e-09] [-1.49034895e-09 1.16766863e-09 1.66949385e-09] [ 1.75640517e-09 7.06845739e-10 1.66949385e-09] [ 2.66056221e-10 1.87451437e-09 1.66949385e-09] [ 1.49034895e-09 -1.16766863e-09 1.66949385e-09] [-1.75640517e-09 -7.06845739e-10 1.66949385e-09] [ 1.49034895e-09 1.16766863e-09 1.66949385e-09] [-1.75640517e-09 7.06845739e-10 1.66949385e-09] [ 2.66056221e-10 -1.87451437e-09 1.66949385e-09] [-1.49034895e-09 -1.16766863e-09 1.66949385e-09] [ 1.75640517e-09 -7.06845739e-10 1.66949385e-09] [-2.66056221e-10 1.87451437e-09 1.66949385e-09] [ 2.66056221e-10 1.87451437e-09 -1.66949385e-09] [ 1.49034895e-09 -1.16766863e-09 -1.66949385e-09] [-1.75640517e-09 -7.06845739e-10 -1.66949385e-09] [-2.66056221e-10 -1.87451437e-09 -1.66949385e-09] [-1.49034895e-09 1.16766863e-09 -1.66949385e-09] [ 1.75640517e-09 7.06845739e-10 -1.66949385e-09]] stress = [-1.34210898e-11 -1.34210898e-11 3.20165483e-11 3.44739330e-33 -2.26703652e-48 3.17511077e-28] energy per atom = -4.581041052569754 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0