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:
DUNN_WenTadmor_2019v2_C__MO_956135237832_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 17:49:47 -125.302170 0.380327
BFGS: 1 17:49:47 -125.311071 0.367564
BFGS: 2 17:49:48 -125.343586 0.259170
BFGS: 3 17:49:48 -125.349695 0.225089
BFGS: 4 17:49:49 -125.370138 0.183334
BFGS: 5 17:49:49 -125.378489 0.120330
BFGS: 6 17:49:50 -125.380019 0.053136
BFGS: 7 17:49:50 -125.380312 0.032701
BFGS: 8 17:49:51 -125.380458 0.022795
BFGS: 9 17:49:51 -125.380557 0.021301
BFGS: 10 17:49:52 -125.380597 0.022221
BFGS: 11 17:49:52 -125.380628 0.022668
BFGS: 12 17:49:53 -125.380662 0.021770
BFGS: 13 17:49:53 -125.380701 0.019021
BFGS: 14 17:49:54 -125.380749 0.016073
BFGS: 15 17:49:54 -125.380811 0.017980
BFGS: 16 17:49:55 -125.380876 0.013508
BFGS: 17 17:49:55 -125.380913 0.005828
BFGS: 18 17:49:56 -125.380922 0.001653
BFGS: 19 17:49:56 -125.380922 0.000219
BFGS: 20 17:49:56 -125.380922 0.000101
BFGS: 21 17:49:57 -125.380922 0.000048
BFGS: 22 17:49:57 -125.380922 0.000025
BFGS: 23 17:49:58 -125.380922 0.000008
BFGS: 24 17:49:58 -125.380922 0.000001
BFGS: 25 17:49:59 -125.380922 0.000000
BFGS: 26 17:49:59 -125.380922 0.000000
BFGS: 27 17:49:59 -125.380922 0.000000
Minimization converged after 27 steps.
Maximum force component: 1.0868707964878377e-09 eV/Angstrom
Maximum stress component: 1.1795434213886564e-10 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 = [[3.95860039e-35 9.32381456e-35 4.67712909e-02]
[0.00000000e+00 3.22108368e-35 5.46771291e-01]
[0.00000000e+00 0.00000000e+00 9.53228709e-01]
[0.00000000e+00 0.00000000e+00 4.53228709e-01]
[3.33333333e-01 6.66666667e-01 7.81034886e-02]
[6.66666667e-01 3.33333333e-01 5.78103489e-01]
[6.66666667e-01 3.33333333e-01 9.21896511e-01]
[3.33333333e-01 6.66666667e-01 4.21896511e-01]
[3.33333333e-01 6.66666667e-01 1.71916396e-01]
[6.66666667e-01 3.33333333e-01 6.71916396e-01]
[6.66666667e-01 3.33333333e-01 8.28083604e-01]
[3.33333333e-01 6.66666667e-01 3.28083604e-01]
[3.33333333e-01 6.66666667e-01 7.97906638e-01]
[6.66666667e-01 3.33333333e-01 2.97906638e-01]
[6.66666667e-01 3.33333333e-01 2.02093362e-01]
[3.33333333e-01 6.66666667e-01 7.02093362e-01]]
cellpar = Cell([[2.546252917237206, -5.580718988029203e-19, 3.9667044407656114e-35], [-1.273126458618603, 2.2051197107876566, 7.935353826423737e-35], [2.612158340771088e-34, 7.491411970582877e-34, 16.63733474998669]])
forces = [[-4.18466538e-32 7.24805305e-32 -1.08687080e-09]
[ 1.04616634e-32 5.43603978e-32 -1.08687080e-09]
[-3.13849903e-32 -5.43603978e-32 1.08687080e-09]
[-8.36933076e-32 4.89393287e-44 1.08687080e-09]
[ 8.36933076e-32 -7.24805305e-32 -4.59479220e-10]
[-1.51694120e-31 8.15405968e-32 -4.59479220e-10]
[-5.68852950e-32 -2.83127072e-32 4.59479220e-10]
[ 9.41549710e-32 -9.06006631e-32 4.59479220e-10]
[-2.09233269e-32 1.26169674e-44 2.80204365e-10]
[-8.10778917e-32 -4.53003315e-33 2.80204365e-10]
[-4.18466538e-32 3.62402652e-32 -2.80204365e-10]
[ 8.36933076e-32 -1.26169811e-44 -2.80204365e-10]
[ 1.04616634e-32 6.30714802e-45 1.40072621e-10]
[ 4.18466538e-32 -1.81201326e-32 1.40072621e-10]
[ 1.04616634e-32 -1.81201326e-32 -1.40072621e-10]
[ 2.09233269e-32 -1.81201326e-32 -1.40072621e-10]]
stress = [ 1.57296998e-11 1.57296998e-11 -1.17954342e-10 -7.16742656e-33
4.29062234e-42 -4.72283569e-28]
energy per atom = -0.47374916458669425
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0