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_JeongLee_2020_PdC__MO_068985622065_001
==== 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 09:40:49 -112.999207 6.610516
BFGS: 1 09:40:49 -114.797824 2.162001
BFGS: 2 09:40:49 -115.238680 0.848467
BFGS: 3 09:40:49 -115.312393 0.871951
BFGS: 4 09:40:49 -115.372155 0.828919
BFGS: 5 09:40:49 -115.407633 0.738215
BFGS: 6 09:40:49 -115.446319 0.590516
BFGS: 7 09:40:49 -115.481376 0.424103
BFGS: 8 09:40:49 -115.512392 0.290667
BFGS: 9 09:40:49 -115.535480 0.193711
BFGS: 10 09:40:49 -115.542579 0.104235
BFGS: 11 09:40:49 -115.543581 0.111376
BFGS: 12 09:40:49 -115.544277 0.107023
BFGS: 13 09:40:49 -115.545122 0.096034
BFGS: 14 09:40:49 -115.547169 0.088188
BFGS: 15 09:40:49 -115.550058 0.106332
BFGS: 16 09:40:49 -115.552814 0.082861
BFGS: 17 09:40:49 -115.554125 0.040911
BFGS: 18 09:40:49 -115.554430 0.019568
BFGS: 19 09:40:49 -115.554478 0.012233
BFGS: 20 09:40:49 -115.554494 0.008035
BFGS: 21 09:40:49 -115.554500 0.006845
BFGS: 22 09:40:49 -115.554504 0.006641
BFGS: 23 09:40:49 -115.554510 0.005406
BFGS: 24 09:40:49 -115.554518 0.004317
BFGS: 25 09:40:49 -115.554523 0.002544
BFGS: 26 09:40:49 -115.554524 0.000657
BFGS: 27 09:40:49 -115.554524 0.000079
BFGS: 28 09:40:49 -115.554524 0.000009
BFGS: 29 09:40:49 -115.554524 0.000002
BFGS: 30 09:40:50 -115.554524 0.000001
BFGS: 31 09:40:50 -115.554524 0.000000
BFGS: 32 09:40:50 -115.554524 0.000000
Minimization converged after 32 steps.
Maximum force component: 7.240650429923834e-09 eV/Angstrom
Maximum stress component: 1.065856210641519e-09 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 = [[1.77080679e-01 1.57985371e-01 1.45521932e-35]
[8.22919321e-01 8.42014629e-01 1.95255933e-35]
[8.22919321e-01 1.57985371e-01 0.00000000e+00]
[1.77080679e-01 8.42014629e-01 0.00000000e+00]
[6.77080679e-01 6.57985371e-01 2.80976182e-35]
[3.22919321e-01 3.42014629e-01 2.66234353e-35]
[3.22919321e-01 6.57985371e-01 0.00000000e+00]
[6.77080679e-01 3.42014629e-01 0.00000000e+00]
[1.93845774e-01 4.05273850e-01 5.00000000e-01]
[8.06154226e-01 5.94726150e-01 5.00000000e-01]
[8.06154226e-01 4.05273850e-01 5.00000000e-01]
[1.93845774e-01 5.94726150e-01 5.00000000e-01]
[6.93845774e-01 9.05273850e-01 5.00000000e-01]
[3.06154226e-01 9.47261497e-02 5.00000000e-01]
[3.06154226e-01 9.05273850e-01 5.00000000e-01]
[6.93845774e-01 9.47261497e-02 5.00000000e-01]]
cellpar = Cell([[4.258589378460647, -2.066311109750573e-37, 0.0], [4.8492767547445256e-36, 8.966031529313813, 0.0], [0.0, 0.0, 2.4629760343361617]])
forces = [[ 6.77117953e-09 -1.77316676e-09 0.00000000e+00]
[-6.77117953e-09 1.77316676e-09 -3.03585235e-32]
[-6.77117953e-09 -1.77316676e-09 0.00000000e+00]
[ 6.77117953e-09 1.77316676e-09 0.00000000e+00]
[ 6.77117953e-09 -1.77316676e-09 0.00000000e+00]
[-6.77117953e-09 1.77316676e-09 0.00000000e+00]
[-6.77117953e-09 -1.77316676e-09 0.00000000e+00]
[ 6.77117953e-09 1.77316676e-09 0.00000000e+00]
[ 7.24065043e-09 3.25349056e-09 0.00000000e+00]
[-7.24065043e-09 -3.25349056e-09 0.00000000e+00]
[-7.24065043e-09 3.25349056e-09 0.00000000e+00]
[ 7.24065043e-09 -3.25349056e-09 0.00000000e+00]
[ 7.24065043e-09 3.25349056e-09 -3.79481544e-33]
[-7.24065043e-09 -3.25349056e-09 0.00000000e+00]
[-7.24065043e-09 3.25349056e-09 6.07170470e-32]
[ 7.24065043e-09 -3.25349056e-09 0.00000000e+00]]
stress = [ 6.32543361e-10 -1.06585621e-09 3.22487236e-10 0.00000000e+00
0.00000000e+00 6.45631077e-34]
energy per atom = -7.2221577636350975
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0