element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
DUNN_WenTadmor_2019v2_C__MO_956135237832_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 17:10:35 -123.152282 1.221214
BFGS: 1 17:10:36 -123.302204 0.841506
BFGS: 2 17:10:37 -123.423693 0.337498
BFGS: 3 17:10:37 -123.432628 0.288202
BFGS: 4 17:10:38 -123.452722 0.245729
BFGS: 5 17:10:38 -123.455769 0.227371
BFGS: 6 17:10:39 -123.465720 0.152362
BFGS: 7 17:10:40 -123.472113 0.127695
BFGS: 8 17:10:40 -123.477166 0.104198
BFGS: 9 17:10:41 -123.480286 0.125192
BFGS: 10 17:10:41 -123.483432 0.119614
BFGS: 11 17:10:42 -123.486074 0.117176
BFGS: 12 17:10:42 -123.487818 0.110101
BFGS: 13 17:10:43 -123.488494 0.103582
BFGS: 14 17:10:44 -123.488939 0.097238
BFGS: 15 17:10:44 -123.489649 0.085035
BFGS: 16 17:10:45 -123.490572 0.066986
BFGS: 17 17:10:46 -123.491573 0.059107
BFGS: 18 17:10:46 -123.492431 0.046118
BFGS: 19 17:10:47 -123.493173 0.052571
BFGS: 20 17:10:47 -123.493800 0.042869
BFGS: 21 17:10:48 -123.494200 0.043973
BFGS: 22 17:10:48 -123.494379 0.043469
BFGS: 23 17:10:49 -123.494490 0.041940
BFGS: 24 17:10:49 -123.494621 0.039200
BFGS: 25 17:10:50 -123.494794 0.034565
BFGS: 26 17:10:50 -123.494995 0.033185
BFGS: 27 17:10:51 -123.495181 0.033862
BFGS: 28 17:10:51 -123.495329 0.025067
BFGS: 29 17:10:52 -123.495434 0.016488
BFGS: 30 17:10:53 -123.495501 0.017603
BFGS: 31 17:10:53 -123.495540 0.011223
BFGS: 32 17:10:54 -123.495559 0.011742
BFGS: 33 17:10:54 -123.495570 0.011372
BFGS: 34 17:10:55 -123.495582 0.010496
BFGS: 35 17:10:55 -123.495601 0.010764
BFGS: 36 17:10:56 -123.495635 0.012340
BFGS: 37 17:10:56 -123.495683 0.011514
BFGS: 38 17:10:57 -123.495723 0.009689
BFGS: 39 17:10:57 -123.495741 0.006278
BFGS: 40 17:10:58 -123.495747 0.004515
BFGS: 41 17:10:58 -123.495750 0.002369
BFGS: 42 17:10:58 -123.495751 0.000786
BFGS: 43 17:10:59 -123.495751 0.000270
BFGS: 44 17:10:59 -123.495751 0.000047
BFGS: 45 17:11:00 -123.495751 0.000007
BFGS: 46 17:11:00 -123.495751 0.000001
BFGS: 47 17:11:00 -123.495751 0.000000
BFGS: 48 17:11:01 -123.495751 0.000000
BFGS: 49 17:11:01 -123.495751 0.000000
Minimization converged after 49 steps.
Maximum force component: 1.8132781971535034e-09 eV/Angstrom
Maximum stress component: 1.433695069859586e-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 = [[0.80071142 0.25 0.0617966 ]
[0.69928858 0.75 0.5617966 ]
[0.19928858 0.75 0.9382034 ]
[0.30071142 0.25 0.4382034 ]
[0.19704223 0.25 0.71442393]
[0.30295777 0.75 0.21442393]
[0.80295777 0.75 0.28557607]
[0.69704223 0.25 0.78557607]
[0.51898852 0.25 0.91065171]
[0.98101148 0.75 0.41065171]
[0.48101148 0.75 0.08934829]
[0.01898852 0.25 0.58934829]
[0.46327912 0.25 0.57040114]
[0.03672088 0.75 0.07040114]
[0.53672088 0.75 0.42959886]
[0.96327912 0.25 0.92959886]]
cellpar = Cell([[9.162409476562193, 1.3530862864233759e-36, 0.0], [-5.034221273341502e-37, 2.561347710400118, 0.0], [0.0, 0.0, 4.104658034446373]])
forces = [[ 1.13748207e-09 1.67981075e-46 -7.50087318e-11]
[-1.13748207e-09 -1.67981075e-46 -7.50087318e-11]
[-1.13748207e-09 1.85479907e-31 7.50087318e-11]
[ 1.13748207e-09 6.31420960e-32 7.50087318e-11]
[-1.60387586e-09 -2.36857175e-46 -8.42496534e-10]
[ 1.60387586e-09 -7.89276201e-33 -8.42496534e-10]
[ 1.60387586e-09 2.36857175e-46 8.42496534e-10]
[-1.60387586e-09 -2.36857175e-46 8.42496534e-10]
[ 1.38839317e-09 1.57855240e-32 -1.81327820e-09]
[-1.38839317e-09 -6.31420960e-32 -1.81327820e-09]
[-1.38839317e-09 -2.05035123e-46 1.81327820e-09]
[ 1.38839317e-09 3.15710480e-32 1.81327820e-09]
[-4.12305227e-10 -6.08884104e-47 -1.17971171e-10]
[ 4.12305227e-10 -3.94638100e-32 -1.17971171e-10]
[ 4.12305227e-10 2.36782860e-32 1.17971171e-10]
[-4.12305227e-10 1.57855240e-32 1.17971171e-10]]
stress = [ 1.43369507e-10 8.19151476e-11 1.32957033e-11 0.00000000e+00
0.00000000e+00 -2.10088468e-33]
energy per atom = -0.3559259935969896
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0