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:
Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000
==== 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 17:49:32 -117.964179 0.356629
BFGS: 1 17:49:33 -117.974639 0.328526
BFGS: 2 17:49:33 -117.981626 0.296961
BFGS: 3 17:49:33 -117.984619 0.270434
BFGS: 4 17:49:34 -117.989127 0.207820
BFGS: 5 17:49:34 -117.992780 0.143848
BFGS: 6 17:49:34 -117.997269 0.141104
BFGS: 7 17:49:35 -117.999227 0.060553
BFGS: 8 17:49:35 -117.999529 0.016526
BFGS: 9 17:49:36 -117.999547 0.007320
BFGS: 10 17:49:36 -117.999552 0.007424
BFGS: 11 17:49:37 -117.999554 0.006956
BFGS: 12 17:49:37 -117.999564 0.006103
BFGS: 13 17:49:38 -117.999569 0.005263
BFGS: 14 17:49:38 -117.999571 0.001748
BFGS: 15 17:49:39 -117.999571 0.000216
BFGS: 16 17:49:39 -117.999571 0.000010
BFGS: 17 17:49:40 -117.999571 0.000001
BFGS: 18 17:49:40 -117.999571 0.000000
BFGS: 19 17:49:40 -117.999571 0.000000
Minimization converged after 19 steps.
Maximum force component: 4.444854241614227e-09 eV/Angstrom
Maximum stress component: 4.73358957331659e-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 = [[3.15250457e-35 0.00000000e+00 4.68740308e-02]
[1.97015601e-35 3.96219205e-35 5.46874031e-01]
[0.00000000e+00 0.00000000e+00 9.53125969e-01]
[0.00000000e+00 0.00000000e+00 4.53125969e-01]
[3.33333333e-01 6.66666667e-01 7.81232463e-02]
[6.66666667e-01 3.33333333e-01 5.78123246e-01]
[6.66666667e-01 3.33333333e-01 9.21876754e-01]
[3.33333333e-01 6.66666667e-01 4.21876754e-01]
[3.33333333e-01 6.66666667e-01 1.71871207e-01]
[6.66666667e-01 3.33333333e-01 6.71871207e-01]
[6.66666667e-01 3.33333333e-01 8.28128793e-01]
[3.33333333e-01 6.66666667e-01 3.28128793e-01]
[3.33333333e-01 6.66666667e-01 7.96876573e-01]
[6.66666667e-01 3.33333333e-01 2.96876573e-01]
[6.66666667e-01 3.33333333e-01 2.03123427e-01]
[3.33333333e-01 6.66666667e-01 7.03123427e-01]]
cellpar = Cell([[2.517017414448113, 2.5987892733776626e-19, 7.767392703760621e-37], [-1.2585087072240566, 2.179801022679891, 1.4462089994538977e-36], [4.705600222957175e-36, 1.6052493101504404e-35, 16.441232335971062]])
forces = [[-6.20492699e-31 5.01538277e-31 4.44485424e-09]
[ 8.27323598e-31 -2.86593301e-31 4.44485424e-09]
[ 1.07552068e-30 -7.16483253e-31 -4.44485424e-09]
[-1.32371776e-30 5.73186603e-31 -4.44485424e-09]
[-4.13661799e-31 1.43296651e-31 -2.73585117e-09]
[ 4.13661799e-31 -7.16483253e-31 -2.73585117e-09]
[ 5.79126519e-31 -4.29889952e-31 2.73585117e-09]
[-3.30929439e-31 5.73186603e-31 2.73585117e-09]
[ 7.75615873e-31 -3.40329545e-31 -2.78582135e-09]
[-2.48197080e-31 2.14944976e-31 -2.78582135e-09]
[-7.54932783e-31 2.32857057e-31 2.78582135e-09]
[ 4.96394159e-31 -5.73186603e-31 2.78582135e-09]
[-3.72295619e-31 -3.58241627e-32 -2.66251237e-09]
[-3.30929439e-31 -1.43296651e-31 -2.66251237e-09]
[ 6.20492699e-32 1.79120813e-31 2.66251237e-09]
[ 6.20492699e-32 3.22417464e-31 2.66251237e-09]]
stress = [ 2.45714448e-11 2.45714448e-11 -4.73358957e-11 1.14643117e-34
6.55273423e-33 -1.42603639e-26]
energy per atom = -7.374973200958312
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0