element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:22:17 -181.611676 0.334375 BFGS: 1 15:22:17 -181.622797 0.327160 BFGS: 2 15:22:17 -181.667704 0.272287 BFGS: 3 15:22:17 -181.678212 0.259425 BFGS: 4 15:22:17 -181.708092 0.220209 BFGS: 5 15:22:18 -181.719830 0.198242 BFGS: 6 15:22:18 -181.729943 0.177953 BFGS: 7 15:22:19 -181.745822 0.147127 BFGS: 8 15:22:19 -181.761371 0.184373 BFGS: 9 15:22:20 -181.775992 0.166064 BFGS: 10 15:22:20 -181.787194 0.184847 BFGS: 11 15:22:20 -181.794892 0.139345 BFGS: 12 15:22:20 -181.798502 0.055697 BFGS: 13 15:22:20 -181.799602 0.027798 BFGS: 14 15:22:20 -181.800011 0.042268 BFGS: 15 15:22:21 -181.800273 0.031170 BFGS: 16 15:22:21 -181.800391 0.020043 BFGS: 17 15:22:21 -181.800426 0.018211 BFGS: 18 15:22:21 -181.800443 0.017124 BFGS: 19 15:22:22 -181.800465 0.015947 BFGS: 20 15:22:22 -181.800497 0.014804 BFGS: 21 15:22:22 -181.800538 0.013808 BFGS: 22 15:22:22 -181.800589 0.014209 BFGS: 23 15:22:22 -181.800656 0.014578 BFGS: 24 15:22:22 -181.800743 0.016908 BFGS: 25 15:22:22 -181.800837 0.015017 BFGS: 26 15:22:22 -181.800910 0.009822 BFGS: 27 15:22:22 -181.800948 0.005858 BFGS: 28 15:22:22 -181.800962 0.002889 BFGS: 29 15:22:22 -181.800965 0.001515 BFGS: 30 15:22:23 -181.800965 0.000385 BFGS: 31 15:22:23 -181.800965 0.000125 BFGS: 32 15:22:23 -181.800965 0.000064 BFGS: 33 15:22:23 -181.800965 0.000024 BFGS: 34 15:22:23 -181.800965 0.000006 BFGS: 35 15:22:23 -181.800965 0.000001 BFGS: 36 15:22:23 -181.800965 0.000000 BFGS: 37 15:22:23 -181.800965 0.000000 BFGS: 38 15:22:23 -181.800965 0.000000 Minimization converged after 38 steps. Maximum force component: 2.7402528302022944e-09 eV/Angstrom Maximum stress component: 1.172540861014506e-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', '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 = [[3.33333330e-01 6.66666670e-01 6.12156050e-01] [6.66666663e-01 3.33333337e-01 6.12156050e-01] [6.66666663e-01 3.33333337e-01 3.87843950e-01] [3.33333330e-01 6.66666670e-01 3.87843950e-01] [7.56757776e-01 3.33333361e-09 3.26291593e-37] [9.99999997e-01 7.56757783e-01 2.09531914e-36] [2.43242217e-01 2.43242224e-01 0.00000000e+00] [2.43242217e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.43242224e-01 0.00000000e+00] [7.56757776e-01 7.56757783e-01 2.94621850e-36] [8.68257254e-01 7.36514518e-01 5.00000000e-01] [2.63485482e-01 1.31742746e-01 5.00000000e-01] [8.68257254e-01 1.31742746e-01 5.00000000e-01] [1.31742739e-01 2.63485488e-01 5.00000000e-01] [7.36514512e-01 8.68257261e-01 5.00000000e-01] [1.31742739e-01 8.68257261e-01 5.00000000e-01] [3.81067601e-01 3.33333361e-09 8.12846713e-01] [9.99999997e-01 3.81067607e-01 8.12846713e-01] [6.18932393e-01 6.18932399e-01 8.12846713e-01] [6.18932393e-01 3.33333361e-09 8.12846713e-01] [9.99999997e-01 6.18932399e-01 8.12846713e-01] [3.81067601e-01 3.81067607e-01 8.12846713e-01] [9.99999997e-01 3.81067607e-01 1.87153287e-01] [3.81067601e-01 3.33333361e-09 1.87153287e-01] [6.18932393e-01 6.18932399e-01 1.87153287e-01] [9.99999997e-01 6.18932399e-01 1.87153287e-01] [6.18932393e-01 3.33333361e-09 1.87153287e-01] [3.81067601e-01 3.81067607e-01 1.87153287e-01] [7.90884133e-01 5.81768275e-01 6.86643179e-01] [4.18231725e-01 2.09115867e-01 6.86643179e-01] [7.90884133e-01 2.09115867e-01 6.86643179e-01] [2.09115861e-01 4.18231732e-01 6.86643179e-01] [5.81768268e-01 7.90884139e-01 6.86643179e-01] [2.09115861e-01 7.90884139e-01 6.86643179e-01] [5.81768268e-01 7.90884139e-01 3.13356821e-01] [2.09115861e-01 4.18231732e-01 3.13356821e-01] [2.09115861e-01 7.90884139e-01 3.13356821e-01] [4.18231725e-01 2.09115867e-01 3.13356821e-01] [7.90884133e-01 5.81768275e-01 3.13356821e-01] [7.90884133e-01 2.09115867e-01 3.13356821e-01]] cellpar = Cell([[10.114418986436815, 5.590104864314926e-18, -2.9531874343046443e-37], [-5.057209493218408, 8.75934378677393, 3.2364664181288216e-37], [-2.780389524756301e-36, -5.1360021786788946e-36, 10.319794240019164]]) forces = [[-2.12977642e-31 1.52953601e-31 -2.74025283e-09] [ 6.23349197e-32 1.79945413e-31 -2.74025283e-09] [-1.66226452e-31 -1.36387337e-45 2.74025283e-09] [-2.49339679e-31 1.43956331e-31 2.74025283e-09] [ 1.77370477e-09 9.80554960e-28 -5.17882701e-47] [-8.86852383e-10 1.53607339e-09 5.67559631e-47] [-8.86852383e-10 -1.53607339e-09 -4.96769300e-48] [-1.77370477e-09 -9.80267047e-28 5.17882701e-47] [ 8.86852383e-10 -1.53607339e-09 -5.67559631e-47] [ 8.86852383e-10 1.53607339e-09 4.96769300e-48] [-2.39690801e-25 2.52891903e-09 5.08094633e-47] [-2.19010813e-09 -1.26445952e-09 3.85415989e-47] [ 2.19010813e-09 -1.26445952e-09 -2.12002141e-32] [ 2.39690801e-25 -2.52891903e-09 -5.08094633e-47] [ 2.19010813e-09 1.26445952e-09 1.06001071e-32] [-2.19010813e-09 1.26445952e-09 2.12002141e-32] [-1.26373235e-09 -6.98663998e-28 -7.29845517e-10] [ 6.31866175e-10 -1.09442432e-09 -7.29845517e-10] [ 6.31866175e-10 1.09442432e-09 -7.29845517e-10] [ 1.26373235e-09 6.98690990e-28 -7.29845517e-10] [-6.31866175e-10 1.09442432e-09 -7.29845517e-10] [-6.31866175e-10 -1.09442432e-09 -7.29845517e-10] [ 6.31866175e-10 -1.09442432e-09 7.29845517e-10] [-1.26373235e-09 -6.97512347e-28 7.29845517e-10] [ 6.31866175e-10 1.09442432e-09 7.29845517e-10] [-6.31866175e-10 1.09442432e-09 7.29845517e-10] [ 1.26373235e-09 6.98637006e-28 7.29845517e-10] [-6.31866175e-10 -1.09442432e-09 7.29845517e-10] [-4.83711349e-26 -1.95601771e-09 5.87160043e-11] [ 1.69396103e-09 9.78008856e-10 5.87160043e-11] [-1.69396103e-09 9.78008856e-10 5.87160043e-11] [-3.65219171e-25 1.95601771e-09 5.87160043e-11] [-1.69396103e-09 -9.78008856e-10 5.87160043e-11] [ 1.69396103e-09 -9.78008856e-10 5.87160043e-11] [-1.69396103e-09 -9.78008856e-10 -5.87160043e-11] [ 1.79096936e-25 1.95601771e-09 -5.87160043e-11] [ 1.69396103e-09 -9.78008856e-10 -5.87160043e-11] [ 1.69396103e-09 9.78008856e-10 -5.87160043e-11] [ 2.76982168e-26 -1.95601771e-09 -5.87160043e-11] [-1.69396103e-09 9.78008856e-10 -5.87160043e-11]] stress = [ 4.65810022e-11 4.65810022e-11 -1.17254086e-10 2.54533308e-33 2.79524485e-47 1.61118198e-26] energy per atom = -4.545024133670934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0