element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP12_186_a2b_a2b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977']
model name:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01]
[3.3333333e-01 6.6666667e-01 7.9179857e-01]
[3.3333333e-01 6.6666667e-01 4.5829706e-01]
[0.0000000e+00 0.0000000e+00 6.1691626e-05]
[3.3333333e-01 6.6666667e-01 6.6680468e-01]
[3.3333333e-01 6.6666667e-01 3.3328977e-01]]
spacegroup = 186
cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]]
=========================================
Step Time Energy fmax
BFGS: 0 15:16:25 -76.394910 0.755548
BFGS: 1 15:16:25 -76.415592 0.336625
BFGS: 2 15:16:25 -76.421540 0.308514
BFGS: 3 15:16:25 -76.434230 0.194469
BFGS: 4 15:16:25 -76.437213 0.161727
BFGS: 5 15:16:25 -76.446300 0.180578
BFGS: 6 15:16:25 -76.450019 0.134347
BFGS: 7 15:16:25 -76.451329 0.071380
BFGS: 8 15:16:25 -76.451493 0.068865
BFGS: 9 15:16:25 -76.451621 0.062577
BFGS: 10 15:16:25 -76.451866 0.045727
BFGS: 11 15:16:25 -76.452135 0.043113
BFGS: 12 15:16:25 -76.452293 0.025711
BFGS: 13 15:16:25 -76.452334 0.008372
BFGS: 14 15:16:25 -76.452343 0.007685
BFGS: 15 15:16:25 -76.452347 0.004690
BFGS: 16 15:16:25 -76.452348 0.001242
BFGS: 17 15:16:25 -76.452349 0.000273
BFGS: 18 15:16:25 -76.452349 0.000020
BFGS: 19 15:16:25 -76.452349 0.000002
BFGS: 20 15:16:25 -76.452349 0.000000
BFGS: 21 15:16:25 -76.452349 0.000000
Minimization converged after 21 steps.
Maximum force component: 4.243388695979178e-09 eV/Angstrom
Maximum stress component: 2.638987997883472e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.22086677e-35 1.56536664e-36 1.24849094e-01]
[9.33930836e-36 2.91523804e-35 6.24849094e-01]
[3.33333333e-01 6.66666667e-01 7.91788481e-01]
[6.66666667e-01 3.33333333e-01 2.91788481e-01]
[3.33333333e-01 6.66666667e-01 4.57288301e-01]
[6.66666667e-01 3.33333333e-01 9.57288301e-01]
[0.00000000e+00 0.00000000e+00 4.54422440e-04]
[3.25350174e-37 8.89288070e-37 5.00454422e-01]
[3.33333333e-01 6.66666667e-01 6.67710860e-01]
[6.66666667e-01 3.33333333e-01 1.67710860e-01]
[3.33333333e-01 6.66666667e-01 3.33568843e-01]
[6.66666667e-01 3.33333333e-01 8.33568843e-01]]
cellpar = Cell([[3.067397710540732, 5.336139070910776e-19, 2.3838622196488247e-38], [-1.533698855270366, 2.6564443408385, 7.113716437953452e-38], [1.2757013594267369e-38, -1.7094463383175153e-36, 15.246371129036811]])
forces = [[-5.04114611e-32 8.73152120e-32 1.09068629e-10]
[ 1.13425788e-31 -2.18288030e-32 1.09068629e-10]
[ 2.39454440e-31 -6.54864090e-32 4.24338870e-09]
[-4.03291689e-31 3.49260848e-31 4.24338870e-09]
[ 1.00822922e-31 1.74630424e-31 -3.07585454e-09]
[-5.04114611e-32 8.73152120e-32 -3.07585454e-09]
[-6.55348995e-31 4.36576060e-31 -2.13993886e-09]
[ 3.02468767e-31 -1.74630424e-31 -2.13993886e-09]
[-1.33060891e-48 1.78302273e-46 -1.59025912e-09]
[-1.33060891e-48 1.78302273e-46 -1.59025912e-09]
[ 1.00822922e-31 -1.74630424e-31 2.45359513e-09]
[-2.01645845e-31 -2.75135900e-46 2.45359513e-09]]
stress = [ 8.66991085e-11 8.66991085e-11 -2.63898800e-10 3.24625009e-33
5.62744010e-46 5.06551159e-27]
energy per atom = -6.371029050777896
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0