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:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002
==== 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 16:41:47 -115.405460 5.706289
BFGS: 1 16:41:47 -115.593369 5.930570
BFGS: 2 16:41:47 -116.561337 0.856408
BFGS: 3 16:41:47 -116.572298 1.067502
BFGS: 4 16:41:47 -116.574822 1.298985
BFGS: 5 16:41:47 -116.606768 0.376371
BFGS: 6 16:41:47 -116.614026 0.422886
BFGS: 7 16:41:47 -116.649040 0.462133
BFGS: 8 16:41:47 -116.675050 0.378207
BFGS: 9 16:41:47 -116.692634 0.284319
BFGS: 10 16:41:47 -116.699353 0.093458
BFGS: 11 16:41:47 -116.699699 0.081683
BFGS: 12 16:41:47 -116.699967 0.072600
BFGS: 13 16:41:47 -116.700122 0.067539
BFGS: 14 16:41:47 -116.700710 0.082594
BFGS: 15 16:41:47 -116.701138 0.069276
BFGS: 16 16:41:47 -116.701343 0.024291
BFGS: 17 16:41:47 -116.701375 0.014742
BFGS: 18 16:41:47 -116.701384 0.015182
BFGS: 19 16:41:47 -116.701399 0.014812
BFGS: 20 16:41:47 -116.701423 0.015687
BFGS: 21 16:41:47 -116.701448 0.012926
BFGS: 22 16:41:47 -116.701460 0.004993
BFGS: 23 16:41:47 -116.701461 0.000648
BFGS: 24 16:41:47 -116.701461 0.000049
BFGS: 25 16:41:47 -116.701461 0.000005
BFGS: 26 16:41:47 -116.701461 0.000000
BFGS: 27 16:41:47 -116.701461 0.000000
BFGS: 28 16:41:47 -116.701461 0.000000
Minimization converged after 28 steps.
Maximum force component: 4.16603280611482e-09 eV/Angstrom
Maximum stress component: 3.972100120253671e-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 = [[1.82869169e-01 1.67149770e-01 0.00000000e+00]
[8.17130831e-01 8.32850230e-01 9.66548903e-36]
[8.17130831e-01 1.67149770e-01 0.00000000e+00]
[1.82869169e-01 8.32850230e-01 3.02102852e-35]
[6.82869169e-01 6.67149770e-01 4.66083510e-36]
[3.17130831e-01 3.32850230e-01 0.00000000e+00]
[3.17130831e-01 6.67149770e-01 3.18323887e-35]
[6.82869169e-01 3.32850230e-01 0.00000000e+00]
[1.97300959e-01 4.10240369e-01 5.00000000e-01]
[8.02699041e-01 5.89759631e-01 5.00000000e-01]
[8.02699041e-01 4.10240369e-01 5.00000000e-01]
[1.97300959e-01 5.89759631e-01 5.00000000e-01]
[6.97300959e-01 9.10240369e-01 5.00000000e-01]
[3.02699041e-01 8.97596313e-02 5.00000000e-01]
[3.02699041e-01 9.10240369e-01 5.00000000e-01]
[6.97300959e-01 8.97596313e-02 5.00000000e-01]]
cellpar = Cell([[4.1971667822805365, 1.616999624259621e-37, 0.0], [-1.3311505009780852e-36, 8.729815954323621, 0.0], [0.0, 0.0, 2.5530646151714897]])
forces = [[ 2.37149980e-09 2.78827906e-09 0.00000000e+00]
[-2.37149980e-09 -2.78827906e-09 0.00000000e+00]
[-2.37149980e-09 2.78827906e-09 0.00000000e+00]
[ 2.37149980e-09 -2.78827906e-09 5.03503216e-31]
[ 2.37149980e-09 2.78827906e-09 0.00000000e+00]
[-2.37149980e-09 -2.78827906e-09 0.00000000e+00]
[-2.37149980e-09 2.78827906e-09 0.00000000e+00]
[ 2.37149980e-09 -2.78827906e-09 2.51751608e-31]
[-4.16603281e-09 -3.82453794e-09 0.00000000e+00]
[ 4.16603281e-09 3.82453794e-09 0.00000000e+00]
[ 4.16603281e-09 -3.82453794e-09 -2.51751608e-31]
[-4.16603281e-09 3.82453794e-09 0.00000000e+00]
[-4.16603281e-09 -3.82453794e-09 0.00000000e+00]
[ 4.16603281e-09 3.82453794e-09 0.00000000e+00]
[ 4.16603281e-09 -3.82453794e-09 0.00000000e+00]
[-4.16603281e-09 3.82453794e-09 0.00000000e+00]]
stress = [ 3.97210012e-10 -3.05986376e-10 -1.67483566e-10 0.00000000e+00
0.00000000e+00 2.69121957e-33]
energy per atom = -7.293841327071725
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0