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:
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 15:27:30     -117.959149         0.521335
BFGS:    1 15:27:30     -117.968489         0.329842
BFGS:    2 15:27:30     -117.973675         0.248428
BFGS:    3 15:27:30     -117.976694         0.224965
BFGS:    4 15:27:30     -117.979746         0.193399
BFGS:    5 15:27:30     -117.981398         0.164950
BFGS:    6 15:27:30     -117.985271         0.196610
BFGS:    7 15:27:30     -117.988278         0.133623
BFGS:    8 15:27:30     -117.988847         0.036875
BFGS:    9 15:27:30     -117.988901         0.015777
BFGS:   10 15:27:30     -117.988912         0.014819
BFGS:   11 15:27:30     -117.988942         0.015265
BFGS:   12 15:27:30     -117.988981         0.019903
BFGS:   13 15:27:30     -117.989013         0.014065
BFGS:   14 15:27:30     -117.989023         0.004380
BFGS:   15 15:27:30     -117.989025         0.000414
BFGS:   16 15:27:30     -117.989025         0.000022
BFGS:   17 15:27:30     -117.989025         0.000003
BFGS:   18 15:27:30     -117.989025         0.000000
BFGS:   19 15:27:30     -117.989025         0.000000
Minimization converged after 19 steps.
Maximum force component: 5.404990252273076e-10 eV/Angstrom
Maximum stress component: 4.355707856175296e-11 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 =  [[1.28910101e-35 0.00000000e+00 4.68750000e-02]
 [0.00000000e+00 0.00000000e+00 5.46875000e-01]
 [0.00000000e+00 2.88972222e-35 9.53125000e-01]
 [2.17731490e-35 0.00000000e+00 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([[2.518213737155753, 1.1038036361935195e-18, 1.4698790641593023e-35], [-1.2591068685778766, 2.1808370685358316, 2.923251075174822e-35], [9.70239588762478e-35, 2.8046938454307013e-34, 16.448903251599578]])
forces =  [[-1.65543364e-31  2.86729517e-31  3.43303739e-10]
 [ 1.65543364e-31  2.86729517e-31  3.43303739e-10]
 [ 7.44945138e-31 -4.30094276e-31 -3.43303739e-10]
 [-1.65543364e-31 -5.85372657e-45 -3.43303739e-10]
 [ 1.65543364e-31 -2.86729517e-31 -5.32695353e-10]
 [ 3.31086728e-31 -9.08281533e-45 -5.32695353e-10]
 [ 1.65543364e-31 -2.86729517e-31  5.32695353e-10]
 [ 3.31086728e-31  9.08310558e-45  5.32695353e-10]
 [ 8.27716820e-31 -8.60188552e-31  5.40499025e-10]
 [-1.07603187e-30  4.30094276e-31  5.40499025e-10]
 [-1.65543364e-31  8.60188552e-31 -5.40499025e-10]
 [ 1.24157523e-30 -7.16823793e-31 -5.40499025e-10]
 [-3.31086728e-31  5.73459035e-31  1.91539276e-10]
 [ 5.38015933e-31  2.15047138e-31  1.91539276e-10]
 [ 3.31086728e-31 -5.73459035e-31 -1.91539276e-10]
 [-5.38015933e-31 -2.15047138e-31 -1.91539276e-10]]
stress =  [-4.35570786e-11 -4.35570786e-11 -6.14341486e-12 -3.66512690e-33
  8.40986144e-44  1.76590609e-27]
energy per atom =  -7.374314033582715
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0