element(s):
['C']
AFLOW prototype label:
A_oC8_67_m
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517']
model name:
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0.41667285 0.24954517]]
spacegroup = 67
cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]]
=========================================
Step Time Energy fmax
BFGS: 0 15:53:53 -47.275460 0.777664
BFGS: 1 15:53:53 -47.292230 0.733600
BFGS: 2 15:53:53 -47.355185 0.529760
BFGS: 3 15:53:53 -47.397002 0.316416
BFGS: 4 15:53:53 -47.416770 0.092907
BFGS: 5 15:53:53 -47.418323 0.010321
BFGS: 6 15:53:53 -47.418326 0.007067
BFGS: 7 15:53:53 -47.418328 0.007277
BFGS: 8 15:53:53 -47.418334 0.007168
BFGS: 9 15:53:53 -47.418348 0.012987
BFGS: 10 15:53:53 -47.418902 0.178194
BFGS: 11 15:53:53 -47.419175 0.043139
BFGS: 12 15:53:53 -47.421057 0.155589
BFGS: 13 15:53:53 -47.423136 0.377481
BFGS: 14 15:53:53 -47.427694 0.254381
BFGS: 15 15:53:53 -47.434345 0.187970
BFGS: 16 15:53:53 -47.437930 0.225856
BFGS: 17 15:53:53 -47.450123 0.382279
BFGS: 18 15:53:53 -47.460374 0.538055
BFGS: 19 15:53:53 -47.481688 0.627663
BFGS: 20 15:53:53 -47.573244 0.452932
BFGS: 21 15:53:53 -47.597723 0.576556
BFGS: 22 15:53:53 -47.623537 0.595005
BFGS: 23 15:53:53 -47.650932 0.562409
BFGS: 24 15:53:53 -47.674646 0.503414
BFGS: 25 15:53:53 -47.693141 0.430286
BFGS: 26 15:53:53 -47.707844 0.347560
BFGS: 27 15:53:53 -47.719188 0.257843
BFGS: 28 15:53:53 -47.727182 0.162561
BFGS: 29 15:53:53 -47.731615 0.061946
BFGS: 30 15:53:53 -47.732434 0.021228
BFGS: 31 15:53:53 -47.732479 0.009916
BFGS: 32 15:53:53 -47.732495 0.000526
BFGS: 33 15:53:53 -47.732496 0.000053
BFGS: 34 15:53:53 -47.732496 0.000001
BFGS: 35 15:53:53 -47.732496 0.000000
BFGS: 36 15:53:53 -47.732496 0.000000
Minimization converged after 36 steps.
Maximum force component: 1.123878211463953e-09 eV/Angstrom
Maximum stress component: 2.0617891582448064e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[2.87734021e-33 4.30749014e-01 2.49545170e-01]
[7.67372296e-33 6.92509856e-02 2.49545170e-01]
[0.00000000e+00 9.30749014e-01 7.50454830e-01]
[0.00000000e+00 5.69250986e-01 7.50454830e-01]
[5.00000000e-01 9.30749014e-01 2.49545170e-01]
[5.00000000e-01 5.69250986e-01 2.49545170e-01]
[5.00000000e-01 4.30749014e-01 7.50454830e-01]
[5.00000000e-01 6.92509856e-02 7.50454830e-01]]
cellpar = Cell([[2.6352160133325655, 1.0636408410025135e-37, 0.0], [-9.910993654802434e-37, 3.945959562218017, 0.0], [0.0, 0.0, 8.228799999999998]])
forces = [[ 3.24815452e-32 1.12387821e-09 0.00000000e+00]
[-6.49630903e-32 -1.12387821e-09 0.00000000e+00]
[-1.29926181e-31 1.12387821e-09 0.00000000e+00]
[-6.49630903e-32 -1.12387821e-09 0.00000000e+00]
[ 3.24815452e-32 1.12387821e-09 0.00000000e+00]
[-6.49630903e-32 -1.12387821e-09 0.00000000e+00]
[-1.29926181e-31 1.12387821e-09 0.00000000e+00]
[-6.49630903e-32 -1.12387821e-09 0.00000000e+00]]
stress = [2.06178916e-11 2.24102711e-12 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.91648464e-48]
energy per atom = -5.966561938955785
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0