element(s):
['C']
AFLOW prototype label:
A_oC8_67_m
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517']
model name:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0.41667285 0.24954517]]
spacegroup = 67
cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]]
=========================================
Step Time Energy fmax
BFGS: 0 15:54:48 -58.876148 0.236180
BFGS: 1 15:54:48 -58.877688 0.209554
BFGS: 2 15:54:48 -58.883590 0.072310
BFGS: 3 15:54:48 -58.883671 0.072344
BFGS: 4 15:54:48 -58.885154 0.073307
BFGS: 5 15:54:48 -58.887729 0.124672
BFGS: 6 15:54:48 -58.890418 0.163747
BFGS: 7 15:54:48 -58.893284 0.193426
BFGS: 8 15:54:48 -58.896276 0.218760
BFGS: 9 15:54:48 -58.899338 0.242276
BFGS: 10 15:54:48 -58.902427 0.265126
BFGS: 11 15:54:48 -58.905530 0.287568
BFGS: 12 15:54:48 -58.908641 0.309657
BFGS: 13 15:54:48 -58.911752 0.331411
BFGS: 14 15:54:48 -58.914856 0.352832
BFGS: 15 15:54:48 -58.917944 0.373903
BFGS: 16 15:54:48 -58.921010 0.394645
BFGS: 17 15:54:48 -58.924048 0.415120
BFGS: 18 15:54:48 -58.927044 0.435266
BFGS: 19 15:54:48 -58.929983 0.455035
BFGS: 20 15:54:48 -58.932846 0.474374
BFGS: 21 15:54:48 -58.935615 0.493205
BFGS: 22 15:54:48 -58.938266 0.511456
BFGS: 23 15:54:48 -58.940778 0.529037
BFGS: 24 15:54:48 -58.943133 0.545835
BFGS: 25 15:54:48 -58.945313 0.561695
BFGS: 26 15:54:48 -58.947306 0.576399
BFGS: 27 15:54:48 -58.949107 0.589633
BFGS: 28 15:54:48 -58.950733 0.600930
BFGS: 29 15:54:48 -58.952236 0.609600
BFGS: 30 15:54:48 -58.953728 0.614545
BFGS: 31 15:54:48 -58.955404 0.613989
BFGS: 32 15:54:48 -58.957576 0.605193
BFGS: 33 15:54:48 -58.960657 0.584406
BFGS: 34 15:54:48 -58.965221 0.545255
BFGS: 35 15:54:48 -58.972225 0.474024
BFGS: 36 15:54:48 -58.983868 0.322097
BFGS: 37 15:54:48 -58.995244 0.123242
BFGS: 38 15:54:48 -58.997751 0.083977
BFGS: 39 15:54:48 -58.998954 0.075223
BFGS: 40 15:54:48 -58.999396 0.061365
BFGS: 41 15:54:48 -58.999525 0.050022
BFGS: 42 15:54:48 -58.999778 0.023593
BFGS: 43 15:54:48 -58.999934 0.006180
BFGS: 44 15:54:48 -58.999992 0.003390
BFGS: 45 15:54:48 -58.999998 0.002305
BFGS: 46 15:54:48 -58.999999 0.002351
BFGS: 47 15:54:48 -59.000000 0.002490
BFGS: 48 15:54:48 -59.000005 0.004075
BFGS: 49 15:54:48 -59.000015 0.007037
BFGS: 50 15:54:48 -59.000031 0.008675
BFGS: 51 15:54:48 -59.000046 0.006464
BFGS: 52 15:54:48 -59.000052 0.002220
BFGS: 53 15:54:48 -59.000053 0.000248
BFGS: 54 15:54:48 -59.000053 0.000006
BFGS: 55 15:54:48 -59.000053 0.000002
BFGS: 56 15:54:48 -59.000053 0.000000
BFGS: 57 15:54:48 -59.000053 0.000000
Minimization converged after 57 steps.
Maximum force component: 4.191491537533509e-09 eV/Angstrom
Maximum stress component: 3.4940146479583866e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[9.90943891e-33 4.16660481e-01 2.50000000e-01]
[0.00000000e+00 8.33395186e-02 2.50000000e-01]
[9.06769585e-33 9.16660481e-01 7.50000000e-01]
[0.00000000e+00 5.83339519e-01 7.50000000e-01]
[5.00000000e-01 9.16660481e-01 2.50000000e-01]
[5.00000000e-01 5.83339519e-01 2.50000000e-01]
[5.00000000e-01 4.16660481e-01 7.50000000e-01]
[5.00000000e-01 8.33395186e-02 7.50000000e-01]]
cellpar = Cell([[2.4585205496074707, -6.97545299786291e-38, 0.0], [-3.378741349540805e-36, 4.257927099446784, 0.0], [0.0, 0.0, 6.681084434896394]])
forces = [[ 1.21214422e-31 -4.19149154e-09 1.75168689e-10]
[-1.21214422e-31 4.19149154e-09 1.75168689e-10]
[ 3.03036054e-31 -4.19149154e-09 -1.75168689e-10]
[-3.03036054e-31 4.19149154e-09 -1.75168689e-10]
[ 1.21214422e-31 -4.19149154e-09 1.75168689e-10]
[-1.21214422e-31 4.19149154e-09 1.75168689e-10]
[ 3.03036054e-31 -4.19149154e-09 -1.75168689e-10]
[-3.03036054e-31 4.19149154e-09 -1.75168689e-10]]
stress = [-3.49401465e-10 -2.51134842e-10 4.73923408e-11 0.00000000e+00
0.00000000e+00 1.17746605e-33]
energy per atom = -7.3750066563394565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.