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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 17:10:21 -110.844646 2.961433
BFGS: 1 17:10:22 -111.021248 1.976349
BFGS: 2 17:10:22 -111.102032 0.559827
BFGS: 3 17:10:22 -111.113859 0.523635
BFGS: 4 17:10:23 -111.152822 0.371302
BFGS: 5 17:10:23 -111.175477 0.330862
BFGS: 6 17:10:23 -111.188378 0.242755
BFGS: 7 17:10:24 -111.193184 0.128159
BFGS: 8 17:10:24 -111.194614 0.119585
BFGS: 9 17:10:24 -111.195736 0.107096
BFGS: 10 17:10:25 -111.197455 0.104746
BFGS: 11 17:10:25 -111.199058 0.088891
BFGS: 12 17:10:25 -111.199829 0.036081
BFGS: 13 17:10:26 -111.199997 0.029220
BFGS: 14 17:10:26 -111.200042 0.027420
BFGS: 15 17:10:27 -111.200087 0.024448
BFGS: 16 17:10:27 -111.200153 0.019043
BFGS: 17 17:10:27 -111.200246 0.021971
BFGS: 18 17:10:28 -111.200348 0.018529
BFGS: 19 17:10:28 -111.200412 0.011869
BFGS: 20 17:10:28 -111.200431 0.005911
BFGS: 21 17:10:29 -111.200434 0.004821
BFGS: 22 17:10:29 -111.200436 0.004694
BFGS: 23 17:10:29 -111.200439 0.004161
BFGS: 24 17:10:30 -111.200443 0.003970
BFGS: 25 17:10:30 -111.200447 0.003057
BFGS: 26 17:10:30 -111.200448 0.001214
BFGS: 27 17:10:30 -111.200448 0.000171
BFGS: 28 17:10:31 -111.200448 0.000012
BFGS: 29 17:10:31 -111.200448 0.000002
BFGS: 30 17:10:32 -111.200448 0.000000
BFGS: 31 17:10:32 -111.200448 0.000000
BFGS: 32 17:10:32 -111.200448 0.000000
Minimization converged after 32 steps.
Maximum force component: 3.2262049396657417e-09 eV/Angstrom
Maximum stress component: 3.6155165431827857e-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 = [[0.80382448 0.25 0.06095175]
[0.69617552 0.75 0.56095175]
[0.19617552 0.75 0.93904825]
[0.30382448 0.25 0.43904825]
[0.19124958 0.25 0.71094603]
[0.30875042 0.75 0.21094603]
[0.80875042 0.75 0.28905397]
[0.69124958 0.25 0.78905397]
[0.52100861 0.25 0.9147976 ]
[0.97899139 0.75 0.4147976 ]
[0.47899139 0.75 0.0852024 ]
[0.02100861 0.25 0.5852024 ]
[0.46469326 0.25 0.56704825]
[0.03530674 0.75 0.06704825]
[0.53530674 0.75 0.43295175]
[0.96469326 0.25 0.93295175]]
cellpar = Cell([[9.068938265488075, 1.5257738164451455e-36, 0.0], [3.867209256758607e-37, 2.556293031663627, 0.0], [0.0, 0.0, 4.186152632951166]])
forces = [[ 1.76147602e-10 -5.04139909e-31 -5.25185618e-11]
[-1.76147602e-10 5.04139909e-31 -5.25185618e-11]
[-1.76147602e-10 7.56209863e-31 5.25185618e-11]
[ 1.76147602e-10 2.96353764e-47 5.25185618e-11]
[-2.68442255e-09 5.04139909e-31 -2.07118829e-09]
[ 2.68442255e-09 1.26034977e-31 -2.07118829e-09]
[ 2.68442255e-09 1.26034977e-31 2.07118829e-09]
[-2.68442255e-09 5.04139909e-31 2.07118829e-09]
[ 6.73240295e-10 1.13267108e-46 -9.66067043e-10]
[-6.73240295e-10 2.52069954e-31 -9.66067043e-10]
[-6.73240295e-10 -1.13267108e-46 9.66067043e-10]
[ 6.73240295e-10 -2.52069954e-31 9.66067043e-10]
[ 2.19515443e-09 1.26034977e-31 3.22620494e-09]
[-2.19515443e-09 -5.04139909e-31 3.22620494e-09]
[-2.19515443e-09 -1.26034977e-31 -3.22620494e-09]
[ 2.19515443e-09 5.04139909e-31 -3.22620494e-09]]
stress = [-6.69443684e-11 2.09081975e-10 -3.61551654e-10 0.00000000e+00
0.00000000e+00 1.26405858e-47]
energy per atom = -6.9500280233440845
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0