element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 17:49:29 -117.867603 2.225629
BFGS: 1 17:49:29 -117.451495 9.311151
BFGS: 2 17:49:29 -117.890426 1.356675
BFGS: 3 17:49:29 -117.740190 3.647583
BFGS: 4 17:49:30 -117.902264 1.024752
BFGS: 5 17:49:30 -117.867419 1.769619
BFGS: 6 17:49:30 -117.913419 0.193842
BFGS: 7 17:49:30 -117.914075 0.176252
BFGS: 8 17:49:30 -117.916343 0.124049
BFGS: 9 17:49:30 -117.917345 0.132296
BFGS: 10 17:49:30 -117.919306 0.082353
BFGS: 11 17:49:30 -117.919875 0.025501
BFGS: 12 17:49:30 -117.919973 0.008890
BFGS: 13 17:49:30 -117.919978 0.007772
BFGS: 14 17:49:30 -117.919981 0.006858
BFGS: 15 17:49:30 -117.919988 0.005163
BFGS: 16 17:49:30 -117.919995 0.005711
BFGS: 17 17:49:30 -117.919999 0.003079
BFGS: 18 17:49:30 -117.920000 0.000671
BFGS: 19 17:49:30 -117.920000 0.000057
BFGS: 20 17:49:30 -117.920000 0.000003
BFGS: 21 17:49:31 -117.920000 0.000000
BFGS: 22 17:49:31 -117.920000 0.000000
Minimization converged after 22 steps.
Maximum force component: 1.9512134130650342e-09 eV/Angstrom
Maximum stress component: 4.6191893953311587e-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 = [[0.00000000e+00 2.71303178e-34 4.68750000e-02]
[7.01135238e-35 0.00000000e+00 5.46875000e-01]
[0.00000000e+00 0.00000000e+00 9.53125000e-01]
[0.00000000e+00 4.11714964e-35 4.53125000e-01]
[3.33333333e-01 6.66666667e-01 7.81250000e-02]
[6.66666667e-01 3.33333333e-01 5.78125000e-01]
[6.66666667e-01 3.33333333e-01 9.21875000e-01]
[3.33333333e-01 6.66666667e-01 4.21875000e-01]
[3.33333333e-01 6.66666667e-01 1.71875000e-01]
[6.66666667e-01 3.33333333e-01 6.71875000e-01]
[6.66666667e-01 3.33333333e-01 8.28125000e-01]
[3.33333333e-01 6.66666667e-01 3.28125000e-01]
[3.33333333e-01 6.66666667e-01 7.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.03125000e-01]
[3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar = Cell([[2.5222498870223364, 7.177204672223488e-20, 1.673674025265628e-34], [-1.2611249435111682, 2.184332476853773, 3.347310525233268e-34], [1.1020029969307901e-33, 3.1848010948283755e-33, 16.475267271464936]])
forces = [[-2.48713041e-31 1.43594541e-31 1.55178093e-11]
[ 1.03796024e-45 2.99971679e-45 1.55178093e-11]
[ 1.65808694e-31 -2.99971208e-45 -1.55178093e-11]
[-1.03796024e-45 -2.99971679e-45 -1.55178093e-11]
[ 1.45082607e-30 -7.89769977e-31 -1.95121341e-09]
[ 3.31617388e-31 5.74378165e-31 -1.95121341e-09]
[ 1.30494984e-43 -5.74378165e-31 1.95121341e-09]
[ 1.16066086e-30 2.87189082e-31 1.95121341e-09]
[ 1.24356521e-30 1.29235087e-30 -1.62160108e-09]
[-3.31617388e-30 3.44626899e-30 -1.62160108e-09]
[ 7.46139123e-31 -1.43594541e-31 1.62160108e-09]
[-6.63234776e-31 -1.14875633e-30 1.62160108e-09]
[ 6.46653907e-30 -2.01032358e-30 4.45747439e-10]
[-4.64264343e-30 1.14875633e-30 4.45747439e-10]
[-3.15036519e-30 2.01032358e-30 -4.45747439e-10]
[ 3.64779127e-30 -4.02064715e-30 -4.45747439e-10]]
stress = [-2.15680404e-10 -2.15680404e-10 -4.61918940e-10 -1.27869218e-32
3.16394272e-33 -9.40380988e-27]
energy per atom = -7.369999999995967
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0