element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP8_186_ab_ab
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:
['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.9436728e-04]
 [3.3333333e-01 6.6666667e-01 7.4957521e-01]
 [0.0000000e+00 0.0000000e+00 1.8764075e-01]
 [3.3333333e-01 6.6666667e-01 9.3758968e-01]]
spacegroup =  186
cell =  [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:56:37      -50.581019        0.2967
BFGS:    1 15:56:37      -50.586126        0.2617
BFGS:    2 15:56:37      -50.594079        0.2200
BFGS:    3 15:56:37      -50.597871        0.2553
BFGS:    4 15:56:37      -50.603599        0.1283
BFGS:    5 15:56:37      -50.604366        0.0433
BFGS:    6 15:56:37      -50.604514        0.0187
BFGS:    7 15:56:37      -50.604525        0.0061
BFGS:    8 15:56:37      -50.604527        0.0036
BFGS:    9 15:56:37      -50.604528        0.0036
BFGS:   10 15:56:37      -50.604529        0.0032
BFGS:   11 15:56:37      -50.604530        0.0034
BFGS:   12 15:56:37      -50.604531        0.0027
BFGS:   13 15:56:37      -50.604532        0.0010
BFGS:   14 15:56:37      -50.604532        0.0001
BFGS:   15 15:56:37      -50.604532        0.0000
BFGS:   16 15:56:37      -50.604532        0.0000
BFGS:   17 15:56:37      -50.604532        0.0000
BFGS:   18 15:56:37      -50.604532        0.0000
BFGS:   19 15:56:37      -50.604532        0.0000
Minimization converged after 19 steps.
Maximum force component: 4.383826857079497e-09 eV/Angstrom
Maximum stress component: 5.703099869221505e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 9.99872571e-01]
 [0.00000000e+00 0.00000000e+00 4.99872571e-01]
 [3.33333333e-01 6.66666667e-01 7.50262102e-01]
 [6.66666667e-01 3.33333333e-01 2.50262102e-01]
 [7.40279208e-37 0.00000000e+00 1.87673135e-01]
 [0.00000000e+00 0.00000000e+00 6.87673135e-01]
 [3.33333333e-01 6.66666667e-01 9.37192199e-01]
 [6.66666667e-01 3.33333333e-01 4.37192199e-01]]
cellpar =  Cell([[3.0740637161731836, 1.3086073151640311e-18, -5.455705908887075e-38], [-1.5370318580865918, 2.662217271057975, -1.0758831210148419e-37], [-1.1930142456669198e-36, 4.343591762844149e-37, 10.063293723224119]])
forces =  [[ 6.06252171e-31 -3.50019854e-31  4.38382686e-09]
 [-6.06252171e-31  3.50019854e-31  4.38382686e-09]
 [ 1.01042029e-31 -1.75009927e-31  5.16092946e-10]
 [-6.11833713e-47  2.22759777e-47  5.16092946e-10]
 [-8.08336229e-31  7.00039709e-31 -5.85112403e-10]
 [ 7.07294200e-31 -5.25029782e-31 -5.85112403e-10]
 [-2.02084057e-31 -1.86324822e-46 -4.31480629e-09]
 [ 5.11524906e-46 -1.86238796e-46 -4.31480629e-09]]
stress =  [ 2.65973809e-11  2.65973809e-11 -5.70309987e-11 -1.47226773e-32
 -9.76430356e-46  6.27080177e-28]
energy per atom =  -6.325566473437383
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0