element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0918', '1.6407271', '8.9172044e-05', '0.37591083']
model name:
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.50008917]
 [0.33333333 0.66666667 0.87591083]]
spacegroup =  186
cell =  [[3.0918, 0, 0], [-1.5459, 2.6775773434207, 0], [0, 0, 5.0728]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:41:15      -25.343818        0.3283
BFGS:    1 15:41:15      -25.347083        0.1907
BFGS:    2 15:41:15      -25.348208        0.1438
BFGS:    3 15:41:15      -25.350238        0.0368
BFGS:    4 15:41:15      -25.350288        0.0165
BFGS:    5 15:41:15      -25.350310        0.0175
BFGS:    6 15:41:15      -25.350341        0.0158
BFGS:    7 15:41:15      -25.350368        0.0157
BFGS:    8 15:41:15      -25.350377        0.0063
BFGS:    9 15:41:15      -25.350378        0.0009
BFGS:   10 15:41:15      -25.350379        0.0000
BFGS:   11 15:41:15      -25.350379        0.0000
BFGS:   12 15:41:15      -25.350379        0.0000
BFGS:   13 15:41:15      -25.350379        0.0000
Minimization converged after 13 steps.
Maximum force component: 1.4017376502677146e-09 eV/Angstrom
Maximum stress component: 2.2653900626471565e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 5.00500000e-01]
 [6.66666663e-01 3.33333337e-01 5.00000006e-04]
 [3.33333330e-01 6.66666670e-01 8.75500000e-01]
 [6.66666663e-01 3.33333337e-01 3.75500000e-01]]
cellpar =  Cell([[3.084677811819221, -1.0251178450265404e-18, -3.2294740648624996e-39], [-1.5423389059096104, 2.6714093475256386, 7.47486347541947e-39], [3.5544617570478053e-37, 9.033104441066126e-37, 5.037257773385408]])
forces =  [[-4.56259075e-31  8.78070998e-32 -1.40173765e-09]
 [ 4.62596006e-31 -9.87829873e-32 -1.40173765e-09]
 [ 6.97062475e-31 -5.04890824e-31  1.40173765e-09]
 [-1.11529996e-30  5.26842599e-31  1.40173765e-09]]
stress =  [-2.26539006e-12 -2.26539006e-12  8.34496401e-13  9.92311327e-34
 -3.96630839e-34 -1.48864303e-29]
energy per atom =  -6.337594632028307
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0