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_MEAM_Wagner_2007_SiC__SM_264944083668_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 16:41:22 -112.081356 4.883926
BFGS: 1 16:41:22 -108.712442 17.045391
BFGS: 2 16:41:22 -112.430976 2.694842
BFGS: 3 16:41:23 -111.618058 8.549713
BFGS: 4 16:41:23 -112.513697 2.628320
BFGS: 5 16:41:24 -111.936269 6.136713
BFGS: 6 16:41:24 -112.720165 1.530712
BFGS: 7 16:41:24 -112.687643 2.053841
BFGS: 8 16:41:24 -112.864504 1.492768
BFGS: 9 16:41:24 -112.941156 1.247707
BFGS: 10 16:41:24 -113.009644 1.054544
BFGS: 11 16:41:24 -113.071532 0.888661
BFGS: 12 16:41:24 -113.126115 0.737143
BFGS: 13 16:41:24 -113.172431 0.594525
BFGS: 14 16:41:24 -113.210000 0.458255
BFGS: 15 16:41:24 -113.238714 0.327108
BFGS: 16 16:41:24 -113.258685 0.204970
BFGS: 17 16:41:24 -113.270184 0.198616
BFGS: 18 16:41:24 -113.273756 0.188008
BFGS: 19 16:41:24 -113.274395 0.180981
BFGS: 20 16:41:24 -113.278553 0.111625
BFGS: 21 16:41:25 -113.281080 0.064463
BFGS: 22 16:41:25 -113.282291 0.028013
BFGS: 23 16:41:25 -113.282434 0.017717
BFGS: 24 16:41:25 -113.282447 0.018498
BFGS: 25 16:41:25 -113.282457 0.017925
BFGS: 26 16:41:25 -113.282485 0.014840
BFGS: 27 16:41:25 -113.282520 0.013197
BFGS: 28 16:41:25 -113.282550 0.009776
BFGS: 29 16:41:25 -113.282558 0.003400
BFGS: 30 16:41:26 -113.282559 0.000550
BFGS: 31 16:41:26 -113.282559 0.000110
BFGS: 32 16:41:26 -113.282559 0.000042
BFGS: 33 16:41:26 -113.282559 0.000008
BFGS: 34 16:41:26 -113.282559 0.000001
BFGS: 35 16:41:27 -113.282559 0.000000
BFGS: 36 16:41:27 -113.282559 0.000000
Minimization converged after 36 steps.
Maximum force component: 4.299669398299956e-09 eV/Angstrom
Maximum stress component: 4.63149226793468e-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 = [[1.86060419e-01 1.67808883e-01 0.00000000e+00]
[8.13939581e-01 8.32191117e-01 1.03145152e-34]
[8.13939581e-01 1.67808883e-01 0.00000000e+00]
[1.86060419e-01 8.32191117e-01 0.00000000e+00]
[6.86060419e-01 6.67808883e-01 0.00000000e+00]
[3.13939581e-01 3.32191117e-01 4.46632759e-36]
[3.13939581e-01 6.67808883e-01 4.89042384e-36]
[6.86060419e-01 3.32191117e-01 3.52131329e-35]
[1.87684866e-01 4.10270716e-01 5.00000000e-01]
[8.12315134e-01 5.89729284e-01 5.00000000e-01]
[8.12315134e-01 4.10270716e-01 5.00000000e-01]
[1.87684866e-01 5.89729284e-01 5.00000000e-01]
[6.87684866e-01 9.10270716e-01 5.00000000e-01]
[3.12315134e-01 8.97292836e-02 5.00000000e-01]
[3.12315134e-01 9.10270716e-01 5.00000000e-01]
[6.87684866e-01 8.97292836e-02 5.00000000e-01]]
cellpar = Cell([[4.210639443046741, -3.222092832049017e-36, 0.0], [6.237166727015677e-36, 8.92289927496891, 0.0], [0.0, 0.0, 2.6186661089221683]])
forces = [[-3.78567588e-09 4.29966940e-09 0.00000000e+00]
[ 3.78567588e-09 -4.29966940e-09 0.00000000e+00]
[ 3.78567588e-09 4.29966940e-09 6.45551037e-32]
[-3.78567588e-09 -4.29966940e-09 0.00000000e+00]
[-3.78567588e-09 4.29966940e-09 0.00000000e+00]
[ 3.78567588e-09 -4.29966940e-09 0.00000000e+00]
[ 3.78567588e-09 4.29966940e-09 0.00000000e+00]
[-3.78567588e-09 -4.29966940e-09 0.00000000e+00]
[-3.91430732e-09 1.09141574e-09 0.00000000e+00]
[ 3.91430732e-09 -1.09141574e-09 0.00000000e+00]
[ 3.91430732e-09 1.09141574e-09 0.00000000e+00]
[-3.91430732e-09 -1.09141574e-09 0.00000000e+00]
[-3.91430732e-09 1.09141574e-09 0.00000000e+00]
[ 3.91430732e-09 -1.09141574e-09 0.00000000e+00]
[ 3.91430732e-09 1.09141574e-09 0.00000000e+00]
[-3.91430732e-09 -1.09141574e-09 0.00000000e+00]]
stress = [ 3.42341410e-10 -2.86379073e-11 -4.63149227e-10 0.00000000e+00
0.00000000e+00 1.31227969e-33]
energy per atom = -7.080159955717735
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0