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: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== 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 15:25:08 -70.970361 1.030158 BFGS: 1 15:25:08 -71.067983 0.560513 BFGS: 2 15:25:08 -71.120152 0.388216 BFGS: 3 15:25:08 -71.135127 0.372062 BFGS: 4 15:25:08 -71.159777 0.267776 BFGS: 5 15:25:08 -71.164098 0.229560 BFGS: 6 15:25:08 -71.174449 0.205333 BFGS: 7 15:25:08 -71.183575 0.215999 BFGS: 8 15:25:08 -71.192362 0.170640 BFGS: 9 15:25:08 -71.196700 0.106449 BFGS: 10 15:25:08 -71.198352 0.059002 BFGS: 11 15:25:08 -71.198971 0.041504 BFGS: 12 15:25:08 -71.199243 0.036233 BFGS: 13 15:25:08 -71.199398 0.031889 BFGS: 14 15:25:08 -71.199558 0.028687 BFGS: 15 15:25:08 -71.199682 0.027736 BFGS: 16 15:25:08 -71.199755 0.027492 BFGS: 17 15:25:08 -71.199806 0.026406 BFGS: 18 15:25:08 -71.199880 0.022939 BFGS: 19 15:25:08 -71.199992 0.021996 BFGS: 20 15:25:08 -71.200112 0.023101 BFGS: 21 15:25:08 -71.200192 0.015840 BFGS: 22 15:25:08 -71.200237 0.010125 BFGS: 23 15:25:08 -71.200275 0.011258 BFGS: 24 15:25:08 -71.200309 0.010474 BFGS: 25 15:25:08 -71.200327 0.009545 BFGS: 26 15:25:08 -71.200333 0.008776 BFGS: 27 15:25:08 -71.200336 0.008069 BFGS: 28 15:25:08 -71.200342 0.006547 BFGS: 29 15:25:08 -71.200352 0.006134 BFGS: 30 15:25:08 -71.200361 0.004349 BFGS: 31 15:25:08 -71.200364 0.001586 BFGS: 32 15:25:08 -71.200365 0.000338 BFGS: 33 15:25:08 -71.200365 0.000257 BFGS: 34 15:25:08 -71.200365 0.000249 BFGS: 35 15:25:08 -71.200365 0.000215 BFGS: 36 15:25:08 -71.200365 0.000185 BFGS: 37 15:25:08 -71.200365 0.000181 BFGS: 38 15:25:08 -71.200365 0.000128 BFGS: 39 15:25:08 -71.200365 0.000045 BFGS: 40 15:25:08 -71.200365 0.000008 BFGS: 41 15:25:08 -71.200365 0.000002 BFGS: 42 15:25:08 -71.200365 0.000000 BFGS: 43 15:25:09 -71.200365 0.000000 BFGS: 44 15:25:09 -71.200365 0.000000 Minimization converged after 44 steps. Maximum force component: 2.1484239359827036e-09 eV/Angstrom Maximum stress component: 2.6765686606448806e-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 = [[9.44775958e-01 1.25769037e-35 8.74307333e-01] [5.52240423e-02 6.28845185e-36 1.25692667e-01] [4.44775958e-01 5.00000000e-01 8.74307333e-01] [5.55224042e-01 5.00000000e-01 1.25692667e-01] [4.42027303e-01 8.17498740e-35 6.49703688e-01] [5.57972697e-01 3.42720626e-34 3.50296312e-01] [9.42027303e-01 5.00000000e-01 6.49703688e-01] [5.79726974e-02 5.00000000e-01 3.50296312e-01] [7.89490938e-01 2.64114978e-34 6.10892558e-02] [2.10509062e-01 0.00000000e+00 9.38910744e-01] [2.89490938e-01 5.00000000e-01 6.10892558e-02] [7.10509062e-01 5.00000000e-01 9.38910744e-01] [2.75593216e-01 0.00000000e+00 5.81618024e-01] [7.24406784e-01 6.28845185e-35 4.18381976e-01] [7.75593216e-01 5.00000000e-01 5.81618024e-01] [2.24406784e-01 5.00000000e-01 4.18381976e-01]] cellpar = Cell([[13.911680300629437, 4.801644078401296e-19, -0.09424033600166218], [1.413200025306942e-19, 3.828307012644233, -1.0884486869799922e-19], [0.7160161273693899, -1.4472521131204296e-19, 6.25189937777169]]) forces = [[ 1.08705419e-09 6.21758814e-30 1.14848506e-09] [-1.08705419e-09 -6.21841761e-30 -1.14848506e-09] [ 1.08705419e-09 6.21758814e-30 1.14848506e-09] [-1.08705419e-09 -6.21842913e-30 -1.14848506e-09] [ 9.24133223e-10 5.59350373e-29 -8.93801403e-10] [-9.24133223e-10 -5.59335627e-29 8.93801403e-10] [ 9.24133223e-10 5.59335627e-29 -8.93801403e-10] [-9.24133223e-10 -5.59320881e-29 8.93801403e-10] [ 1.16720388e-09 9.82534827e-29 -2.14842394e-09] [-1.16720388e-09 -9.82536670e-29 2.14842394e-09] [ 1.16720388e-09 9.82534827e-29 -2.14842394e-09] [-1.16720388e-09 -9.82534827e-29 2.14842394e-09] [-1.67874525e-10 -1.55900648e-29 3.62616818e-10] [ 1.67874525e-10 1.55834291e-29 -3.62616818e-10] [-1.67874525e-10 -1.55834291e-29 3.62616818e-10] [ 1.67874525e-10 1.55736542e-29 -3.62616818e-10]] stress = [ 2.04583466e-10 -2.67656866e-10 1.78249110e-10 5.94290473e-26 7.38779970e-11 -8.31206324e-30] energy per atom = -4.450022815647392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0