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:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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 17:10:22 -108.601520 3.394440
BFGS: 1 17:10:22 -108.959486 1.322796
BFGS: 2 17:10:23 -109.062004 1.324116
BFGS: 3 17:10:23 -109.193867 1.251806
BFGS: 4 17:10:23 -109.301250 1.100954
BFGS: 5 17:10:23 -109.401324 0.951296
BFGS: 6 17:10:23 -109.493477 0.792914
BFGS: 7 17:10:23 -109.574964 0.688789
BFGS: 8 17:10:23 -109.642973 0.594591
BFGS: 9 17:10:23 -109.694266 0.425036
BFGS: 10 17:10:23 -109.725737 0.241778
BFGS: 11 17:10:23 -109.734786 0.099314
BFGS: 12 17:10:23 -109.735835 0.085034
BFGS: 13 17:10:23 -109.738285 0.080341
BFGS: 14 17:10:23 -109.738965 0.067220
BFGS: 15 17:10:23 -109.739584 0.070824
BFGS: 16 17:10:24 -109.739843 0.071761
BFGS: 17 17:10:24 -109.740192 0.068244
BFGS: 18 17:10:24 -109.740728 0.065853
BFGS: 19 17:10:25 -109.741393 0.062311
BFGS: 20 17:10:25 -109.741788 0.031624
BFGS: 21 17:10:25 -109.741881 0.010333
BFGS: 22 17:10:25 -109.741890 0.008634
BFGS: 23 17:10:26 -109.741892 0.008663
BFGS: 24 17:10:26 -109.741899 0.007736
BFGS: 25 17:10:26 -109.741907 0.005286
BFGS: 26 17:10:26 -109.741914 0.002565
BFGS: 27 17:10:27 -109.741916 0.000766
BFGS: 28 17:10:27 -109.741916 0.000112
BFGS: 29 17:10:27 -109.741916 0.000016
BFGS: 30 17:10:27 -109.741916 0.000004
BFGS: 31 17:10:27 -109.741916 0.000001
BFGS: 32 17:10:28 -109.741916 0.000000
BFGS: 33 17:10:28 -109.741916 0.000000
Minimization converged after 33 steps.
Maximum force component: 3.2333961903955836e-09 eV/Angstrom
Maximum stress component: 7.11147018211996e-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 = [[0.80164267 0.25 0.078242 ]
[0.69835733 0.75 0.578242 ]
[0.19835733 0.75 0.921758 ]
[0.30164267 0.25 0.421758 ]
[0.19353924 0.25 0.68886896]
[0.30646076 0.75 0.18886896]
[0.80646076 0.75 0.31113104]
[0.69353924 0.25 0.81113104]
[0.52032086 0.25 0.91166759]
[0.97967914 0.75 0.41166759]
[0.47967914 0.75 0.08833241]
[0.02032086 0.25 0.58833241]
[0.46346278 0.25 0.56818706]
[0.03653722 0.75 0.06818706]
[0.53653722 0.75 0.43181294]
[0.96346278 0.25 0.93181294]]
cellpar = Cell([[8.87502658576092, -2.229888359588338e-35, 0.0], [1.2350114811617645e-36, 2.4454967833279277, 0.0], [0.0, 0.0, 4.074517089731082]])
forces = [[-1.76735313e-09 -2.41144601e-31 1.70380440e-09]
[ 1.76735313e-09 2.41144601e-31 1.70380440e-09]
[ 1.76735313e-09 1.20572300e-31 -1.70380440e-09]
[-1.76735313e-09 -1.20572300e-31 -1.70380440e-09]
[ 1.54449763e-09 1.20572300e-31 -1.10363810e-09]
[-1.54449763e-09 2.41144601e-31 -1.10363810e-09]
[-1.54449763e-09 3.88061630e-45 1.10363810e-09]
[ 1.54449763e-09 1.50715375e-31 1.10363810e-09]
[ 1.99009004e-09 1.50715375e-32 1.09512323e-09]
[-1.99009004e-09 2.89656112e-32 1.09512323e-09]
[-1.99009004e-09 5.00018628e-45 -1.09512323e-09]
[ 1.99009004e-09 -3.01430751e-32 -1.09512323e-09]
[-1.84752514e-10 -1.20572300e-31 -3.23339619e-09]
[ 1.84752514e-10 -4.52146126e-32 -3.23339619e-09]
[ 1.84752514e-10 -6.02861502e-32 3.23339619e-09]
[-1.84752514e-10 -3.01430751e-32 3.23339619e-09]]
stress = [ 7.11147018e-10 5.60431249e-11 -1.46759855e-10 0.00000000e+00
0.00000000e+00 4.54332378e-33]
energy per atom = -6.8588697382573445
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0