element(s):
['C']
AFLOW prototype label:
A_hP12_194_bc2f
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4678', '13.950077', '0.86916696', '0.13083843']
model name:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]
[0.33333333 0.66666667 0.86916696]
[0.33333333 0.66666667 0.13083843]]
spacegroup = 194
cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]]
=========================================
Step Time Energy fmax
BFGS: 0 17:44:14 -88.275472 0.231759
BFGS: 1 17:44:14 -88.277024 0.214111
BFGS: 2 17:44:14 -88.286479 0.050817
BFGS: 3 17:44:14 -88.286570 0.050830
BFGS: 4 17:44:14 -88.287516 0.059573
BFGS: 5 17:44:15 -88.288558 0.097040
BFGS: 6 17:44:15 -88.291620 0.167948
BFGS: 7 17:44:15 -88.294912 0.212697
BFGS: 8 17:44:15 -88.298590 0.245570
BFGS: 9 17:44:15 -88.302492 0.273353
BFGS: 10 17:44:15 -88.306519 0.298562
BFGS: 11 17:44:15 -88.310614 0.322163
BFGS: 12 17:44:15 -88.314753 0.344452
BFGS: 13 17:44:16 -88.318914 0.365528
BFGS: 14 17:44:16 -88.323072 0.385412
BFGS: 15 17:44:16 -88.327203 0.404075
BFGS: 16 17:44:16 -88.331276 0.421449
BFGS: 17 17:44:16 -88.335263 0.437434
BFGS: 18 17:44:16 -88.339137 0.451895
BFGS: 19 17:44:16 -88.342868 0.464642
BFGS: 20 17:44:16 -88.346431 0.475409
BFGS: 21 17:44:16 -88.349810 0.483819
BFGS: 22 17:44:16 -88.353003 0.489318
BFGS: 23 17:44:16 -88.356055 0.491063
BFGS: 24 17:44:16 -88.359056 0.487880
BFGS: 25 17:44:17 -88.362201 0.477740
BFGS: 26 17:44:17 -88.365851 0.457381
BFGS: 27 17:44:17 -88.370586 0.423642
BFGS: 28 17:44:17 -88.377422 0.366961
BFGS: 29 17:44:17 -88.388660 0.230936
BFGS: 30 17:44:17 -88.396893 0.071609
BFGS: 31 17:44:17 -88.399474 0.012097
BFGS: 32 17:44:17 -88.400062 0.009716
BFGS: 33 17:44:17 -88.400106 0.001906
BFGS: 34 17:44:17 -88.400107 0.000131
BFGS: 35 17:44:17 -88.400107 0.000013
BFGS: 36 17:44:17 -88.400107 0.000003
BFGS: 37 17:44:17 -88.400107 0.000000
BFGS: 38 17:44:17 -88.400107 0.000000
BFGS: 39 17:44:17 -88.400107 0.000000
Minimization converged after 39 steps.
Maximum force component: 3.8149811236404423e-10 eV/Angstrom
Maximum stress component: 6.72422337673375e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01]
[6.41667800e-31 0.00000000e+00 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 8.57234559e-01]
[6.66666667e-01 3.33333333e-01 3.57234559e-01]
[6.66666667e-01 3.33333333e-01 1.42765441e-01]
[3.33333333e-01 6.66666667e-01 6.42765441e-01]
[3.33333333e-01 6.66666667e-01 1.42759833e-01]
[6.66666667e-01 3.33333333e-01 6.42759833e-01]
[6.66666667e-01 3.33333333e-01 8.57240167e-01]
[3.33333333e-01 6.66666667e-01 3.57240167e-01]]
cellpar = Cell([[2.458782892499884, -3.5048333541123365e-18, 6.79637522989463e-16], [-1.229391446249942, 2.1293684472954815, 2.7426453282416915e-15], [8.720552334394943e-15, 4.724348167104756e-14, 31.202858744507814]])
forces = [[ 1.45472827e-30 -8.39887760e-31 -1.04163835e-31]
[-1.93963770e-30 1.11985035e-30 1.08495080e-45]
[-1.45472827e-30 8.39887760e-31 -5.00787667e-32]
[ 1.93963770e-30 -1.11985035e-30 -1.08495080e-45]
[-6.15138820e-26 -3.33248907e-25 -2.20100320e-10]
[-6.15119424e-26 -3.33248907e-25 -2.20100320e-10]
[ 6.15133163e-26 3.33247647e-25 2.20100320e-10]
[ 6.15145286e-26 3.33248907e-25 2.20100320e-10]
[-1.06623725e-25 -5.77615238e-25 -3.81498112e-10]
[-1.06618957e-25 -5.77617897e-25 -3.81498112e-10]
[ 1.06623725e-25 5.77615238e-25 3.81498112e-10]
[ 1.06618997e-25 5.77617827e-25 3.81498112e-10]]
stress = [-6.72422338e-11 -6.72422338e-11 -1.32243712e-11 3.44904092e-25
-3.65445871e-25 -3.07890879e-26]
energy per atom = -7.3666755638374655
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0