element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 14:34:30 -117.554669 3.3201
BFGS: 1 14:34:31 -117.510223 2.5074
BFGS: 2 14:34:31 -117.708734 0.9984
BFGS: 3 14:34:31 -117.725991 0.6314
BFGS: 4 14:34:31 -117.734602 0.2782
BFGS: 5 14:34:31 -117.736378 0.2632
BFGS: 6 14:34:31 -117.747698 0.1083
BFGS: 7 14:34:31 -117.749709 0.0940
BFGS: 8 14:34:31 -117.751716 0.0451
BFGS: 9 14:34:31 -117.752217 0.0208
BFGS: 10 14:34:31 -117.752285 0.0042
BFGS: 11 14:34:31 -117.752288 0.0020
BFGS: 12 14:34:31 -117.752288 0.0020
BFGS: 13 14:34:31 -117.752288 0.0018
BFGS: 14 14:34:31 -117.752289 0.0015
BFGS: 15 14:34:31 -117.752289 0.0015
BFGS: 16 14:34:31 -117.752290 0.0008
BFGS: 17 14:34:31 -117.752290 0.0002
BFGS: 18 14:34:31 -117.752290 0.0000
BFGS: 19 14:34:31 -117.752290 0.0000
BFGS: 20 14:34:31 -117.752290 0.0000
BFGS: 21 14:34:31 -117.752290 0.0000
BFGS: 22 14:34:31 -117.752290 0.0000
BFGS: 23 14:34:31 -117.752290 0.0000
Minimization converged after 23 steps.
Maximum force component: 3.1274866030273074e-09 eV/Angstrom
Maximum stress component: 5.53381723641033e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 4.63908543e-02]
[1.90185472e-35 0.00000000e+00 5.46390854e-01]
[2.47505382e-35 6.22389593e-36 9.53609146e-01]
[2.65955836e-38 2.19188835e-35 4.53609146e-01]
[3.33333333e-01 6.66666667e-01 7.82933812e-02]
[6.66666667e-01 3.33333333e-01 5.78293381e-01]
[6.66666667e-01 3.33333333e-01 9.21706619e-01]
[3.33333333e-01 6.66666667e-01 4.21706619e-01]
[3.33333333e-01 6.66666667e-01 1.70105235e-01]
[6.66666667e-01 3.33333333e-01 6.70105235e-01]
[6.66666667e-01 3.33333333e-01 8.29894765e-01]
[3.33333333e-01 6.66666667e-01 3.29894765e-01]
[3.33333333e-01 6.66666667e-01 7.96212280e-01]
[6.66666667e-01 3.33333333e-01 2.96212280e-01]
[6.66666667e-01 3.33333333e-01 2.03787720e-01]
[3.33333333e-01 6.66666667e-01 7.03787720e-01]]
cellpar = Cell([[2.514649848415496, -9.789388036126124e-19, 4.020052591454832e-34], [-1.257324924207748, 2.1777506503505064, 8.0400588937432e-34], [2.6481055658984702e-33, 7.629036597095015e-33, 16.454609923352404]])
forces = [[-1.65309080e-31 -1.43161862e-31 2.69156908e-09]
[ 4.13272699e-31 -2.86323725e-31 2.69156908e-09]
[ 4.13272699e-31 -4.29485587e-31 -2.69156908e-09]
[-5.37254509e-31 7.15809312e-32 -2.69156908e-09]
[-4.13272699e-32 -1.45003191e-42 -3.12748660e-09]
[ 2.06636350e-31 -7.15809312e-32 -3.12748660e-09]
[ 5.03317871e-43 -1.43161862e-31 3.12748660e-09]
[ 1.65309080e-31 1.45003186e-42 3.12748660e-09]
[-4.68160479e-31 8.10877737e-31 5.56353297e-10]
[ 9.60859025e-31 -2.32638026e-31 5.56353297e-10]
[ 6.30240866e-31 -1.09160920e-30 -5.56353297e-10]
[-9.60859025e-31 2.32638026e-31 -5.56353297e-10]
[ 4.75263604e-31 -3.93695122e-31 -2.66684855e-10]
[-4.33936334e-31 4.65276053e-31 -2.66684855e-10]
[-1.44645445e-31 3.93695122e-31 2.66684855e-10]
[ 8.26545398e-32 1.43161862e-31 2.66684855e-10]]
stress = [ 1.41402691e-11 1.41402691e-11 5.53381724e-11 1.46761935e-32
-2.07563507e-41 4.67216765e-27]
energy per atom = -7.3595181148131354
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0