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:
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002
==== 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 16:55:07 77.493071 83.782424
BFGS: 1 16:55:07 69.362328 78.897601
BFGS: 2 16:55:07 61.744493 75.129882
BFGS: 3 16:55:07 57.138015 83.789536
BFGS: 4 16:55:07 50.053164 78.296970
BFGS: 5 16:55:07 43.554717 73.592238
BFGS: 6 16:55:07 37.464404 69.153101
BFGS: 7 16:55:07 31.752337 64.955000
BFGS: 8 16:55:07 26.394688 60.981909
BFGS: 9 16:55:07 21.370595 57.220371
BFGS: 10 16:55:07 16.661161 53.658441
BFGS: 11 16:55:07 12.248945 50.285235
BFGS: 12 16:55:07 8.117678 47.090684
BFGS: 13 16:55:07 4.252096 44.065385
BFGS: 14 16:55:07 0.637817 41.200514
BFGS: 15 16:55:07 -2.738734 38.487760
BFGS: 16 16:55:07 -5.890391 35.919280
BFGS: 17 16:55:07 -8.829299 33.487662
BFGS: 18 16:55:07 -11.566956 31.185893
BFGS: 19 16:55:07 -14.114251 29.007335
BFGS: 20 16:55:07 -16.481505 26.945702
BFGS: 21 16:55:07 -18.678493 24.995040
BFGS: 22 16:55:08 -20.714483 23.149706
BFGS: 23 16:55:08 -22.598256 21.404352
BFGS: 24 16:55:08 -24.338139 19.753908
BFGS: 25 16:55:08 -25.942021 18.193570
BFGS: 26 16:55:08 -27.417383 16.718779
BFGS: 27 16:55:08 -28.771316 15.325217
BFGS: 28 16:55:08 -30.010541 14.008785
BFGS: 29 16:55:08 -31.141430 12.765597
BFGS: 30 16:55:08 -32.170021 11.591970
BFGS: 31 16:55:08 -33.102040 10.484406
BFGS: 32 16:55:08 -33.942911 9.439591
BFGS: 33 16:55:08 -34.697778 8.454379
BFGS: 34 16:55:08 -35.371513 7.525785
BFGS: 35 16:55:08 -35.968732 6.650976
BFGS: 36 16:55:08 -36.493812 5.827263
BFGS: 37 16:55:08 -36.950894 5.052088
BFGS: 38 16:55:08 -37.343902 4.323019
BFGS: 39 16:55:08 -37.676550 3.637736
BFGS: 40 16:55:08 -37.952351 2.994016
BFGS: 41 16:55:08 -38.174624 2.389711
BFGS: 42 16:55:08 -38.346503 1.822706
BFGS: 43 16:55:08 -38.470933 1.290829
BFGS: 44 16:55:08 -38.550673 0.963910
BFGS: 45 16:55:08 -38.588265 0.689251
BFGS: 46 16:55:08 -38.592333 0.559352
BFGS: 47 16:55:08 -38.592938 0.509535
BFGS: 48 16:55:08 -38.595396 0.248175
BFGS: 49 16:55:08 -38.596770 0.099901
BFGS: 50 16:55:08 -38.597277 0.049256
BFGS: 51 16:55:08 -38.597366 0.044084
BFGS: 52 16:55:08 -38.597428 0.036265
BFGS: 53 16:55:08 -38.597555 0.048569
BFGS: 54 16:55:08 -38.597777 0.054268
BFGS: 55 16:55:08 -38.598021 0.040701
BFGS: 56 16:55:08 -38.598144 0.020537
BFGS: 57 16:55:08 -38.598166 0.004299
BFGS: 58 16:55:08 -38.598167 0.000237
BFGS: 59 16:55:08 -38.598167 0.000022
BFGS: 60 16:55:08 -38.598167 0.000001
BFGS: 61 16:55:08 -38.598167 0.000000
BFGS: 62 16:55:08 -38.598167 0.000000
Minimization converged after 62 steps.
Maximum force component: 2.3084483768975876e-09 eV/Angstrom
Maximum stress component: 9.897652475497175e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 4.16666667e-01 2.49545170e-01]
[0.00000000e+00 8.33333333e-02 2.49545170e-01]
[4.38761664e-34 9.16666667e-01 7.50454830e-01]
[4.57420106e-33 5.83333333e-01 7.50454830e-01]
[5.00000000e-01 9.16666667e-01 2.49545170e-01]
[5.00000000e-01 5.83333333e-01 2.49545170e-01]
[5.00000000e-01 4.16666667e-01 7.50454830e-01]
[5.00000000e-01 8.33333333e-02 7.50454830e-01]]
cellpar = Cell([[3.156781199764763, -4.675155340080049e-36, 0.0], [2.0045679045352438e-36, 5.467705426397825, 0.0], [0.0, 0.0, 8.228799999999998]])
forces = [[ 6.22565319e-31 -2.30844838e-09 -1.58480923e-33]
[ 6.22565319e-31 2.30844838e-09 -7.13164155e-33]
[-8.46322390e-46 -2.30844838e-09 3.16961847e-33]
[ 8.46322390e-46 2.30844838e-09 4.75442770e-33]
[ 6.22565319e-31 -2.30844838e-09 -7.92404616e-34]
[ 6.22565319e-31 2.30844838e-09 -4.75442770e-33]
[-8.46322390e-46 -2.30844838e-09 6.33923693e-33]
[ 8.46322390e-46 2.30844838e-09 1.58480923e-33]]
stress = [-9.89765248e-11 -1.09541702e-11 -1.66623246e-32 0.00000000e+00
0.00000000e+00 -1.78529866e-34]
energy per atom = -4.824770869359897
===============================================
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_aP2_2_i. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.