element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
model name:
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0. 0. 0.09297523]
[0.33333333 0.66666667 0.65554043]]
spacegroup = 194
cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
Step Time Energy fmax
BFGS: 0 14:49:36 -57.166805 1.988623
BFGS: 1 14:49:36 -57.329124 1.903642
BFGS: 2 14:49:36 -57.599847 1.751547
BFGS: 3 14:49:36 -57.850160 1.608921
BFGS: 4 14:49:36 -58.078851 1.462147
BFGS: 5 14:49:36 -58.284512 1.304361
BFGS: 6 14:49:36 -58.465242 1.136051
BFGS: 7 14:49:36 -58.620007 0.957063
BFGS: 8 14:49:36 -58.747590 0.767211
BFGS: 9 14:49:36 -58.846616 0.566251
BFGS: 10 14:49:36 -58.915567 0.354277
BFGS: 11 14:49:36 -58.952771 0.149774
BFGS: 12 14:49:36 -58.959086 0.017762
BFGS: 13 14:49:36 -58.959118 0.022860
BFGS: 14 14:49:36 -58.959151 0.026678
BFGS: 15 14:49:36 -58.959194 0.028474
BFGS: 16 14:49:36 -58.959268 0.027975
BFGS: 17 14:49:36 -58.959415 0.035131
BFGS: 18 14:49:36 -58.959652 0.041833
BFGS: 19 14:49:36 -58.959884 0.030618
BFGS: 20 14:49:36 -58.959984 0.010257
BFGS: 21 14:49:36 -58.959999 0.001332
BFGS: 22 14:49:36 -58.960000 0.000171
BFGS: 23 14:49:36 -58.960000 0.000062
BFGS: 24 14:49:36 -58.960000 0.000024
BFGS: 25 14:49:36 -58.960000 0.000003
BFGS: 26 14:49:36 -58.960000 0.000000
BFGS: 27 14:49:36 -58.960000 0.000000
BFGS: 28 14:49:36 -58.960000 0.000000
Minimization converged after 28 steps.
Maximum force component: 8.725053450564516e-09 eV/Angstrom
Maximum stress component: 2.0054457760528796e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 6.35039012e-36 9.37500001e-02]
[1.09460868e-34 0.00000000e+00 5.93750000e-01]
[2.80500388e-35 1.88008413e-35 9.06250000e-01]
[0.00000000e+00 6.12352817e-36 4.06250000e-01]
[3.33333333e-01 6.66666667e-01 6.56250000e-01]
[6.66666667e-01 3.33333333e-01 1.56250000e-01]
[6.66666667e-01 3.33333333e-01 3.43750000e-01]
[3.33333333e-01 6.66666667e-01 8.43750000e-01]]
cellpar = Cell([[2.3511300512638393, 5.931716087635738e-18, 9.485023191104561e-35], [-1.1755650256319197, 2.0361383519954956, 1.8935517087163183e-34], [3.1478332516136866e-34, 9.161933026893087e-34, 7.678758586787285]])
forces = [[-3.37935347e-43 -6.69262476e-32 -8.24351635e-09]
[ 7.72797742e-32 -1.33852495e-31 -8.24351635e-09]
[ 7.72797742e-32 6.69262476e-32 8.24351635e-09]
[ 3.37935027e-43 9.83577538e-43 8.24351635e-09]
[-3.86398871e-32 6.69262476e-32 -8.72505345e-09]
[ 1.15919661e-31 -6.69262476e-32 -8.72505345e-09]
[ 3.57674857e-43 -6.69262476e-32 8.72505345e-09]
[-1.93199435e-31 2.00778743e-31 8.72505345e-09]]
stress = [-1.36224877e-09 -1.36224877e-09 -2.00544578e-09 -1.97088899e-33
-6.82735974e-34 -5.79557032e-25]
energy per atom = -7.370000000085401
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0