element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.18519352 0.16660457 0. ]
[0.18446938 0.41082374 0.5 ]]
spacegroup = 65
cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
Step Time Energy fmax
BFGS: 0 16:41:21 -112.430352 4.295598
BFGS: 1 16:41:21 -113.043835 1.678318
BFGS: 2 16:41:21 -113.206984 0.159480
BFGS: 3 16:41:21 -113.208407 0.140389
BFGS: 4 16:41:21 -113.208948 0.129944
BFGS: 5 16:41:21 -113.210965 0.092424
BFGS: 6 16:41:21 -113.212414 0.098694
BFGS: 7 16:41:21 -113.213326 0.049823
BFGS: 8 16:41:21 -113.213496 0.011457
BFGS: 9 16:41:21 -113.213509 0.011558
BFGS: 10 16:41:21 -113.213514 0.011456
BFGS: 11 16:41:21 -113.213528 0.009866
BFGS: 12 16:41:21 -113.213545 0.007820
BFGS: 13 16:41:21 -113.213559 0.004968
BFGS: 14 16:41:21 -113.213563 0.001399
BFGS: 15 16:41:21 -113.213564 0.000956
BFGS: 16 16:41:21 -113.213564 0.000910
BFGS: 17 16:41:22 -113.213564 0.000823
BFGS: 18 16:41:22 -113.213564 0.000582
BFGS: 19 16:41:22 -113.213564 0.000319
BFGS: 20 16:41:22 -113.213564 0.000124
BFGS: 21 16:41:22 -113.213564 0.000034
BFGS: 22 16:41:23 -113.213564 0.000004
BFGS: 23 16:41:23 -113.213564 0.000001
BFGS: 24 16:41:23 -113.213564 0.000001
BFGS: 25 16:41:23 -113.213564 0.000000
BFGS: 26 16:41:23 -113.213564 0.000000
BFGS: 27 16:41:24 -113.213564 0.000000
Minimization converged after 27 steps.
Maximum force component: 5.361770085795976e-09 eV/Angstrom
Maximum stress component: 2.551111168956907e-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 = [[1.82542570e-01 1.65861049e-01 0.00000000e+00]
[8.17457430e-01 8.34138951e-01 8.42763436e-36]
[8.17457430e-01 1.65861049e-01 5.22510682e-36]
[1.82542570e-01 8.34138951e-01 4.13687718e-36]
[6.82542570e-01 6.65861049e-01 0.00000000e+00]
[3.17457430e-01 3.34138951e-01 0.00000000e+00]
[3.17457430e-01 6.65861049e-01 0.00000000e+00]
[6.82542570e-01 3.34138951e-01 4.60756989e-36]
[1.93853836e-01 4.08581892e-01 5.00000000e-01]
[8.06146164e-01 5.91418108e-01 5.00000000e-01]
[8.06146164e-01 4.08581892e-01 5.00000000e-01]
[1.93853836e-01 5.91418108e-01 5.00000000e-01]
[6.93853836e-01 9.08581892e-01 5.00000000e-01]
[3.06146164e-01 9.14181081e-02 5.00000000e-01]
[3.06146164e-01 9.08581892e-01 5.00000000e-01]
[6.93853836e-01 9.14181081e-02 5.00000000e-01]]
cellpar = Cell([[4.248158259831115, 3.7202117038969924e-37, 0.0], [1.555237270810748e-38, 8.788472159223376, 0.0], [0.0, 0.0, 2.5220437136709193]])
forces = [[-1.10908815e-09 9.39689829e-10 0.00000000e+00]
[ 1.10908815e-09 -9.39689829e-10 1.24346355e-31]
[ 1.10908815e-09 9.39689829e-10 0.00000000e+00]
[-1.10908815e-09 -9.39689829e-10 0.00000000e+00]
[-1.10908815e-09 9.39689829e-10 0.00000000e+00]
[ 1.10908815e-09 -9.39689829e-10 6.21731777e-32]
[ 1.10908815e-09 9.39689829e-10 0.00000000e+00]
[-1.10908815e-09 -9.39689829e-10 -3.10865889e-32]
[-2.28134122e-09 5.36177009e-09 0.00000000e+00]
[ 2.28134122e-09 -5.36177009e-09 0.00000000e+00]
[ 2.28134122e-09 5.36177009e-09 3.10865889e-32]
[-2.28134122e-09 -5.36177009e-09 0.00000000e+00]
[-2.28134122e-09 5.36177009e-09 0.00000000e+00]
[ 2.28134122e-09 -5.36177009e-09 3.10865889e-32]
[ 2.28134122e-09 5.36177009e-09 3.49724125e-32]
[-2.28134122e-09 -5.36177009e-09 0.00000000e+00]]
stress = [-6.59657754e-11 -2.55111117e-10 8.30142887e-12 0.00000000e+00
0.00000000e+00 2.21557409e-26]
energy per atom = -7.075847750605247
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0