element(s):
['C', 'Si']
AFLOW prototype label:
A2B_tP6_131_i_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1802', '2.1648324', '0.59917023']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Si']
representative atom coordinates = [[0. 0.5 0.59917023]
[0. 0. 0.25 ]]
spacegroup = 131
cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]]
=========================================
Step Time Energy fmax
BFGS: 0 17:27:13 -2.466359 12.701117
BFGS: 1 17:27:13 -3.286437 11.459942
BFGS: 2 17:27:13 -4.019826 10.388280
BFGS: 3 17:27:13 -4.692888 9.359193
BFGS: 4 17:27:13 -5.300209 8.408986
BFGS: 5 17:27:13 -5.848106 7.527033
BFGS: 6 17:27:13 -6.340198 6.709166
BFGS: 7 17:27:13 -6.780307 5.951075
BFGS: 8 17:27:13 -7.172169 5.248725
BFGS: 9 17:27:13 -7.519387 4.598537
BFGS: 10 17:27:13 -7.825385 3.997570
BFGS: 11 17:27:13 -8.093386 3.443120
BFGS: 12 17:27:13 -8.326422 2.932666
BFGS: 13 17:27:13 -8.527353 2.463847
BFGS: 14 17:27:13 -8.698901 2.035829
BFGS: 15 17:27:14 -8.843749 1.648878
BFGS: 16 17:27:14 -8.964432 1.300307
BFGS: 17 17:27:14 -9.063348 0.987624
BFGS: 18 17:27:14 -9.142766 0.708609
BFGS: 19 17:27:14 -9.204836 0.477945
BFGS: 20 17:27:14 -9.251619 0.398559
BFGS: 21 17:27:14 -9.285109 0.329190
BFGS: 22 17:27:14 -9.307301 0.268161
BFGS: 23 17:27:14 -9.320347 0.230310
BFGS: 24 17:27:14 -9.325835 0.283454
BFGS: 25 17:27:14 -9.330367 0.290162
BFGS: 26 17:27:14 -9.336401 0.242965
BFGS: 27 17:27:14 -9.341273 0.145167
BFGS: 28 17:27:14 -9.343828 0.143236
BFGS: 29 17:27:15 -9.344903 0.080580
BFGS: 30 17:27:15 -9.345087 0.026073
BFGS: 31 17:27:15 -9.345103 0.009763
BFGS: 32 17:27:15 -9.345106 0.002418
BFGS: 33 17:27:15 -9.345107 0.000315
BFGS: 34 17:27:15 -9.345107 0.000073
BFGS: 35 17:27:15 -9.345107 0.000008
BFGS: 36 17:27:15 -9.345107 0.000000
BFGS: 37 17:27:15 -9.345107 0.000000
Minimization converged after 37 steps.
Maximum force component: 3.274011717117885e-10 eV/Angstrom
Maximum stress component: 9.45913856186337e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Si', 'Si']
basis = [[2.91888133e-34 5.00000000e-01 6.00231767e-01]
[5.00000000e-01 0.00000000e+00 1.00231767e-01]
[0.00000000e+00 5.00000000e-01 3.99768233e-01]
[5.00000000e-01 2.58990284e-33 8.99768233e-01]
[0.00000000e+00 0.00000000e+00 2.50000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-01]]
cellpar = Cell([[3.569424923379905, -4.160372011029161e-36, 1.0263488662863168e-31], [3.550411957522245e-36, 3.5694249233799056, 7.229669961379067e-18], [-1.142130169115104e-32, 1.2269818887993448e-17, 8.203152731986547]])
forces = [[ 4.55842732e-43 -4.89708434e-28 -3.27401172e-10]
[-1.75986236e-31 -4.89730433e-28 -3.27401172e-10]
[ 1.09991398e-32 4.89708434e-28 3.27401172e-10]
[-3.51972472e-31 4.89708434e-28 3.27401172e-10]
[-1.75986236e-31 7.56185971e-50 5.05558320e-32]
[-3.51972472e-31 4.10244354e-67 -1.01205812e-62]]
stress = [ 8.64059885e-11 8.64059885e-11 -9.45913856e-11 6.96090451e-26
1.68384225e-33 -1.04620321e-48]
energy per atom = -1.5575178060337664
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0