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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:47:53 -55.800452 22.936581
BFGS: 1 16:47:53 -57.795642 16.910347
BFGS: 2 16:47:53 -59.174157 10.634038
BFGS: 3 16:47:53 -59.920633 4.303586
BFGS: 4 16:47:53 -60.159620 3.373361
BFGS: 5 16:47:53 -60.487583 3.186713
BFGS: 6 16:47:53 -60.797123 3.004872
BFGS: 7 16:47:53 -61.088713 2.827697
BFGS: 8 16:47:53 -61.362813 2.655051
BFGS: 9 16:47:53 -61.619870 2.486804
BFGS: 10 16:47:53 -61.860316 2.322834
BFGS: 11 16:47:53 -62.084575 2.163023
BFGS: 12 16:47:53 -62.293056 2.007258
BFGS: 13 16:47:53 -62.486158 1.855433
BFGS: 14 16:47:53 -62.664270 1.707445
BFGS: 15 16:47:53 -62.827772 1.563195
BFGS: 16 16:47:53 -62.977031 1.422590
BFGS: 17 16:47:53 -63.112408 1.285537
BFGS: 18 16:47:53 -63.234254 1.151950
BFGS: 19 16:47:53 -63.342911 1.021745
BFGS: 20 16:47:53 -63.438713 0.894842
BFGS: 21 16:47:53 -63.521986 0.771161
BFGS: 22 16:47:53 -63.593050 0.650628
BFGS: 23 16:47:53 -63.652215 0.533170
BFGS: 24 16:47:53 -63.699784 0.418717
BFGS: 25 16:47:53 -63.736056 0.307200
BFGS: 26 16:47:53 -63.761320 0.198553
BFGS: 27 16:47:53 -63.775860 0.092713
BFGS: 28 16:47:53 -63.780005 0.002257
BFGS: 29 16:47:53 -63.780007 0.000054
BFGS: 30 16:47:53 -63.780007 0.000045
BFGS: 31 16:47:53 -63.780007 0.000032
BFGS: 32 16:47:53 -63.780007 0.000008
BFGS: 33 16:47:53 -63.780007 0.000003
BFGS: 34 16:47:53 -63.780007 0.000000
BFGS: 35 16:47:53 -63.780007 0.000000
BFGS: 36 16:47:53 -63.780007 0.000000
Minimization converged after 36 steps.
Maximum force component: 2.230159459329053e-09 eV/Angstrom
Maximum stress component: 1.1216912233314968e-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 2.39205233e-34 2.50000000e-01]
[1.44214297e-34 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 8.69164265e-01]
[6.66666667e-01 3.33333333e-01 3.69164265e-01]
[6.66666667e-01 3.33333333e-01 1.30835735e-01]
[3.33333333e-01 6.66666667e-01 6.30835735e-01]
[3.33333333e-01 6.66666667e-01 1.30835735e-01]
[6.66666667e-01 3.33333333e-01 6.30835735e-01]
[6.66666667e-01 3.33333333e-01 8.69164265e-01]
[3.33333333e-01 6.66666667e-01 3.69164265e-01]]
cellpar = Cell([[2.7513698714259145, -5.557667817424074e-18, -2.812446344928431e-37], [-1.3756849357129572, 2.3827562038619665, 5.2038719540927706e-37], [4.439693027123639e-35, -9.612807392255984e-35, 34.425999914939446]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.03479512e-31 3.91596503e-32 2.70409313e-68]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.74088027e-30 -5.09075454e-31 -2.23015946e-09]
[ 6.78265040e-31 7.04873706e-31 -2.23015946e-09]
[-1.76348910e-30 5.48235105e-31 2.23015946e-09]
[-6.78265040e-31 -7.04873706e-31 2.23015946e-09]
[-5.42612032e-31 9.39831608e-31 -2.23015946e-09]
[ 5.65220867e-31 -3.52436853e-31 -2.23015946e-09]
[ 5.42612032e-31 -9.39831608e-31 2.23015946e-09]
[-5.42612032e-31 3.13277203e-31 2.23015946e-09]]
stress = [ 1.12169122e-11 1.12169122e-11 1.47277860e-20 -9.32647095e-44
-1.61607928e-43 -6.34755349e-28]
energy per atom = -5.3150005840887635
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0