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 10:38:13 -70.970361 1.030158 BFGS: 1 10:38:13 -71.067983 0.560513 BFGS: 2 10:38:14 -71.120152 0.388216 BFGS: 3 10:38:14 -71.135127 0.372062 BFGS: 4 10:38:15 -71.159777 0.267776 BFGS: 5 10:38:15 -71.164098 0.229560 BFGS: 6 10:38:15 -71.174449 0.205333 BFGS: 7 10:38:16 -71.183575 0.215999 BFGS: 8 10:38:16 -71.192362 0.170640 BFGS: 9 10:38:16 -71.196700 0.106449 BFGS: 10 10:38:17 -71.198352 0.059002 BFGS: 11 10:38:17 -71.198971 0.041504 BFGS: 12 10:38:18 -71.199243 0.036233 BFGS: 13 10:38:18 -71.199398 0.031889 BFGS: 14 10:38:18 -71.199558 0.028687 BFGS: 15 10:38:19 -71.199682 0.027736 BFGS: 16 10:38:19 -71.199755 0.027492 BFGS: 17 10:38:19 -71.199806 0.026406 BFGS: 18 10:38:20 -71.199880 0.022939 BFGS: 19 10:38:20 -71.199992 0.021996 BFGS: 20 10:38:20 -71.200112 0.023101 BFGS: 21 10:38:20 -71.200192 0.015840 BFGS: 22 10:38:21 -71.200237 0.010125 BFGS: 23 10:38:21 -71.200275 0.011258 BFGS: 24 10:38:21 -71.200309 0.010474 BFGS: 25 10:38:22 -71.200327 0.009545 BFGS: 26 10:38:22 -71.200333 0.008776 BFGS: 27 10:38:22 -71.200336 0.008069 BFGS: 28 10:38:23 -71.200342 0.006547 BFGS: 29 10:38:23 -71.200352 0.006134 BFGS: 30 10:38:23 -71.200361 0.004349 BFGS: 31 10:38:23 -71.200364 0.001586 BFGS: 32 10:38:24 -71.200365 0.000338 BFGS: 33 10:38:24 -71.200365 0.000257 BFGS: 34 10:38:24 -71.200365 0.000249 BFGS: 35 10:38:25 -71.200365 0.000215 BFGS: 36 10:38:25 -71.200365 0.000185 BFGS: 37 10:38:25 -71.200365 0.000181 BFGS: 38 10:38:25 -71.200365 0.000128 BFGS: 39 10:38:26 -71.200365 0.000045 BFGS: 40 10:38:26 -71.200365 0.000008 BFGS: 41 10:38:26 -71.200365 0.000002 BFGS: 42 10:38:27 -71.200365 0.000000 BFGS: 43 10:38:27 -71.200365 0.000000 BFGS: 44 10:38:27 -71.200365 0.000000 Minimization converged after 44 steps. Maximum force component: 2.1483655787936516e-09 eV/Angstrom Maximum stress component: 2.67656663483455e-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 1.35830560e-33 8.74307333e-01] [5.52240423e-02 5.15653051e-34 1.25692667e-01] [4.44775958e-01 5.00000000e-01 8.74307333e-01] [5.55224042e-01 5.00000000e-01 1.25692667e-01] [4.42027303e-01 5.03076148e-35 6.49703688e-01] [5.57972697e-01 7.54614222e-35 3.50296312e-01] [9.42027303e-01 5.00000000e-01 6.49703688e-01] [5.79726974e-02 5.00000000e-01 3.50296312e-01] [7.89490938e-01 4.59056985e-34 6.10892558e-02] [2.10509062e-01 8.55229451e-34 9.38910744e-01] [2.89490938e-01 5.00000000e-01 6.10892558e-02] [7.10509062e-01 5.00000000e-01 9.38910744e-01] [2.75593216e-01 3.52153303e-34 5.81618024e-01] [7.24406784e-01 0.00000000e+00 4.18381976e-01] [7.75593216e-01 5.00000000e-01 5.81618024e-01] [2.24406784e-01 5.00000000e-01 4.18381976e-01]] cellpar = Cell([[13.911680300629431, 3.3946670939741986e-18, -0.0942403360016344], [9.550480203845933e-19, 3.828307012644233, -1.0729471810041247e-18], [0.716016127369377, -1.5640792131513903e-18, 6.251899377771695]]) forces = [[ 1.08692549e-09 -5.59577074e-29 1.14836098e-09] [-1.08692549e-09 5.59577074e-29 -1.14836098e-09] [ 1.08692549e-09 -5.59577074e-29 1.14836098e-09] [-1.08692549e-09 5.59577074e-29 -1.14836098e-09] [ 9.24043407e-10 4.72119691e-28 -8.93744115e-10] [-9.24043407e-10 -4.72119691e-28 8.93744115e-10] [ 9.24043407e-10 4.72119691e-28 -8.93744115e-10] [-9.24043407e-10 -4.72119691e-28 8.93744115e-10] [ 1.16717610e-09 8.79658981e-28 -2.14836558e-09] [-1.16717610e-09 -8.79658981e-28 2.14836558e-09] [ 1.16717610e-09 8.79658981e-28 -2.14836558e-09] [-1.16717610e-09 -8.79658981e-28 2.14836558e-09] [-1.67847699e-10 -1.41393320e-28 3.62664579e-10] [ 1.67847699e-10 1.41428711e-28 -3.62664579e-10] [-1.67847699e-10 -1.41428711e-28 3.62664579e-10] [ 1.67847699e-10 1.41425762e-28 -3.62664579e-10]] stress = [ 2.04583885e-10 -2.67656663e-10 1.78249685e-10 6.45822475e-26 7.38771518e-11 2.67181145e-26] energy per atom = -4.450022815647393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0