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_HuangDongLiu_2018_Si__MO_050147023220_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 -71.058663 1.230223 BFGS: 1 16:26:47 -71.218350 0.527401 BFGS: 2 16:26:47 -71.246082 0.305805 BFGS: 3 16:26:47 -71.256944 0.262383 BFGS: 4 16:26:47 -71.267038 0.246026 BFGS: 5 16:26:47 -71.272417 0.219004 BFGS: 6 16:26:47 -71.277804 0.178939 BFGS: 7 16:26:47 -71.283945 0.140428 BFGS: 8 16:26:47 -71.290141 0.132611 BFGS: 9 16:26:47 -71.294308 0.089523 BFGS: 10 16:26:47 -71.296249 0.082409 BFGS: 11 16:26:48 -71.297337 0.074525 BFGS: 12 16:26:48 -71.298556 0.076776 BFGS: 13 16:26:48 -71.299874 0.079736 BFGS: 14 16:26:48 -71.300865 0.081277 BFGS: 15 16:26:48 -71.301380 0.079800 BFGS: 16 16:26:48 -71.301716 0.076017 BFGS: 17 16:26:48 -71.302119 0.068726 BFGS: 18 16:26:48 -71.302659 0.056202 BFGS: 19 16:26:48 -71.303234 0.051864 BFGS: 20 16:26:48 -71.303723 0.041950 BFGS: 21 16:26:48 -71.304139 0.033802 BFGS: 22 16:26:48 -71.304532 0.036582 BFGS: 23 16:26:48 -71.304814 0.029993 BFGS: 24 16:26:48 -71.304912 0.012247 BFGS: 25 16:26:48 -71.304926 0.006573 BFGS: 26 16:26:48 -71.304928 0.006654 BFGS: 27 16:26:48 -71.304931 0.006599 BFGS: 28 16:26:48 -71.304939 0.006939 BFGS: 29 16:26:48 -71.304954 0.011050 BFGS: 30 16:26:48 -71.304977 0.012743 BFGS: 31 16:26:48 -71.304997 0.008662 BFGS: 32 16:26:48 -71.305004 0.002637 BFGS: 33 16:26:48 -71.305005 0.000241 BFGS: 34 16:26:48 -71.305005 0.000028 BFGS: 35 16:26:48 -71.305005 0.000028 BFGS: 36 16:26:48 -71.305005 0.000028 BFGS: 37 16:26:48 -71.305005 0.000028 BFGS: 38 16:26:48 -71.305005 0.000027 BFGS: 39 16:26:48 -71.305005 0.000040 BFGS: 40 16:26:48 -71.305005 0.000035 BFGS: 41 16:26:48 -71.305005 0.000014 BFGS: 42 16:26:48 -71.305005 0.000002 BFGS: 43 16:26:48 -71.305005 0.000000 BFGS: 44 16:26:48 -71.305005 0.000000 BFGS: 45 16:26:48 -71.305005 0.000000 Minimization converged after 45 steps. Maximum force component: 7.49580744696665e-10 eV/Angstrom Maximum stress component: 1.4952216908199364e-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'] basis = [[9.43474213e-01 1.00140992e-33 8.72984377e-01] [5.65257872e-02 0.00000000e+00 1.27015623e-01] [4.43474213e-01 5.00000000e-01 8.72984377e-01] [5.56525787e-01 5.00000000e-01 1.27015623e-01] [4.40046028e-01 1.10155091e-33 6.53957578e-01] [5.59953972e-01 0.00000000e+00 3.46042422e-01] [9.40046028e-01 5.00000000e-01 6.53957578e-01] [5.99539724e-02 5.00000000e-01 3.46042422e-01] [7.85666850e-01 1.12658616e-34 5.78802206e-02] [2.14333150e-01 0.00000000e+00 9.42119779e-01] [2.85666850e-01 5.00000000e-01 5.78802206e-02] [7.14333150e-01 5.00000000e-01 9.42119779e-01] [2.76158133e-01 0.00000000e+00 5.82196353e-01] [7.23841867e-01 0.00000000e+00 4.17803647e-01] [7.76158133e-01 5.00000000e-01 5.82196353e-01] [2.23841867e-01 5.00000000e-01 4.17803647e-01]] cellpar = Cell([[14.08936343257206, -7.488171824246193e-19, 0.016391053924606668], [-2.0990341865990212e-19, 3.8464367308010305, -2.8100398892958676e-18], [0.7757608825457636, -4.630821358905235e-18, 6.384597712506899]]) forces = [[ 4.77125436e-10 4.65563958e-29 -9.94713339e-11] [-4.77125436e-10 -4.65563958e-29 9.94713339e-11] [ 4.77125436e-10 4.65563958e-29 -9.94713339e-11] [-4.77125436e-10 -4.65563958e-29 9.94713339e-11] [-5.95723672e-10 -5.07751970e-28 7.49580745e-10] [ 5.95723672e-10 5.07751970e-28 -7.49580745e-10] [-5.95723672e-10 -5.07751970e-28 7.49580745e-10] [ 5.95723672e-10 5.07751970e-28 -7.49580745e-10] [ 3.68584524e-10 1.96836455e-29 -5.41963835e-11] [-3.68584524e-10 -1.96836455e-29 5.41963835e-11] [ 3.68584524e-10 1.96836455e-29 -5.41963835e-11] [-3.68584524e-10 -1.96836455e-29 5.41963835e-11] [ 5.59646801e-10 -2.85323080e-28 3.56137911e-10] [-5.59646801e-10 2.85323080e-28 -3.56137911e-10] [ 5.59646801e-10 -2.85323080e-28 3.56137911e-10] [-5.59646801e-10 2.85323080e-28 -3.56137911e-10]] stress = [ 1.49522169e-11 1.87800608e-12 -1.28584437e-11 1.22757184e-31 2.41598647e-12 8.10122536e-31] energy per atom = -4.4565628115775535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0