element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP16_186_a3b_a3b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02]
[3.3333333e-01 6.6666667e-01 3.4410353e-01]
[3.3333333e-01 6.6666667e-01 7.1875375e-01]
[3.3333333e-01 6.6666667e-01 9.6888551e-01]
[0.0000000e+00 0.0000000e+00 8.6112634e-05]
[3.3333333e-01 6.6666667e-01 6.2501023e-01]
[3.3333333e-01 6.6666667e-01 2.5009154e-01]
[3.3333333e-01 6.6666667e-01 8.7515347e-01]]
spacegroup = 186
cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]]
=========================================
Step Time Energy fmax
BFGS: 0 18:15:21 -5.424045 1.549100
BFGS: 1 18:15:21 -4.974644 8.571527
BFGS: 2 18:15:21 -5.430436 0.997059
BFGS: 3 18:15:21 -5.367909 3.131501
BFGS: 4 18:15:21 -5.434825 0.684300
BFGS: 5 18:15:21 -5.385450 2.805420
BFGS: 6 18:15:21 -5.438222 0.078915
BFGS: 7 18:15:21 -5.438148 0.123687
BFGS: 8 18:15:21 -5.438459 0.058660
BFGS: 9 18:15:21 -5.438678 0.045023
BFGS: 10 18:15:21 -5.438877 0.046133
BFGS: 11 18:15:21 -5.438964 0.024478
BFGS: 12 18:15:21 -5.439011 0.013544
BFGS: 13 18:15:21 -5.439032 0.015624
BFGS: 14 18:15:21 -5.439044 0.011964
BFGS: 15 18:15:21 -5.439055 0.011871
BFGS: 16 18:15:21 -5.439080 0.024138
BFGS: 17 18:15:21 -5.439138 0.053166
BFGS: 18 18:15:21 -5.439271 0.091859
BFGS: 19 18:15:21 -5.439514 0.123491
BFGS: 20 18:15:22 -5.439806 0.109541
BFGS: 21 18:15:22 -5.439968 0.047370
BFGS: 22 18:15:22 -5.439998 0.007230
BFGS: 23 18:15:22 -5.440000 0.000060
BFGS: 24 18:15:22 -5.440000 0.000061
BFGS: 25 18:15:22 -5.440000 0.000014
BFGS: 26 18:15:22 -5.440000 0.000014
BFGS: 27 18:15:22 -5.440000 0.000004
BFGS: 28 18:15:22 -5.440000 0.000001
BFGS: 29 18:15:22 -5.440000 0.000000
BFGS: 30 18:15:22 -5.440000 0.000000
Minimization converged after 30 steps.
Maximum force component: 1.387950421261053e-09 eV/Angstrom
Maximum stress component: 5.010318756835027e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 1.00585123e-36 9.38749997e-02]
[0.00000000e+00 0.00000000e+00 5.93875000e-01]
[3.33333333e-01 6.66666667e-01 3.43875000e-01]
[6.66666667e-01 3.33333333e-01 8.43875000e-01]
[3.33333333e-01 6.66666667e-01 7.18875000e-01]
[6.66666667e-01 3.33333333e-01 2.18875000e-01]
[3.33333333e-01 6.66666667e-01 9.68875000e-01]
[6.66666667e-01 3.33333333e-01 4.68875000e-01]
[0.00000000e+00 2.47276887e-35 1.24999706e-04]
[0.00000000e+00 0.00000000e+00 5.00125000e-01]
[3.33333333e-01 6.66666667e-01 6.25125000e-01]
[6.66666667e-01 3.33333333e-01 1.25125000e-01]
[3.33333333e-01 6.66666667e-01 2.50125000e-01]
[6.66666667e-01 3.33333333e-01 7.50125000e-01]
[3.33333333e-01 6.66666667e-01 8.75125000e-01]
[6.66666667e-01 3.33333333e-01 3.75125000e-01]]
cellpar = Cell([[3.082699181301301, 2.3748766306663136e-18, 3.938807242543962e-33], [-1.5413495906506505, 2.6696958032324174, 7.877639664803445e-33], [2.575632386349112e-32, 7.425603592867734e-32, 20.136106732505073]])
forces = [[ 6.07955217e-30 -3.51003108e-30 6.42663700e-11]
[-4.05303478e-30 1.40401243e-30 6.42663700e-11]
[ 8.10606956e-31 -1.40401243e-30 -1.59580793e-10]
[ 8.10606956e-31 -1.40401243e-30 -1.59580793e-10]
[-1.05378904e-29 7.02006216e-30 -3.25774296e-10]
[ 1.13484974e-29 -8.42407459e-30 -3.25774296e-10]
[ 3.24242782e-30 -5.61604973e-30 1.71994419e-10]
[-3.24242782e-30 6.34262303e-43 1.71994419e-10]
[ 4.86364173e-30 -2.80802486e-30 -1.24833166e-09]
[-2.43182087e-30 1.40401243e-30 -1.24833166e-09]
[-8.10606956e-31 1.40401243e-30 3.67136099e-10]
[ 1.62121391e-30 1.35389114e-42 3.67136099e-10]
[ 1.77534322e-42 5.11835270e-42 1.38795042e-09]
[ 1.77534322e-42 5.11835270e-42 1.38795042e-09]
[-4.86364173e-30 2.80802486e-30 -2.57660560e-10]
[ 7.29546260e-30 -1.40401243e-30 -2.57660560e-10]]
stress = [-4.01739592e-12 -4.01739592e-12 5.01031876e-12 -6.11437314e-34
1.05904041e-33 -1.18632383e-27]
energy per atom = -0.34000000000656866
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0