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:
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002
==== 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 17:49:57     -113.348557        12.573029
BFGS:    1 17:49:57     -115.662524         4.700539
BFGS:    2 17:49:57     -115.999486         1.008184
BFGS:    3 17:49:57     -116.054004         0.836247
BFGS:    4 17:49:57     -116.103876         0.727259
BFGS:    5 17:49:57     -116.119610         0.637156
BFGS:    6 17:49:57     -116.149054         0.454566
BFGS:    7 17:49:57     -116.173573         0.275604
BFGS:    8 17:49:57     -116.190833         0.178428
BFGS:    9 17:49:57     -116.196320         0.048121
BFGS:   10 17:49:57     -116.196625         0.014409
BFGS:   11 17:49:57     -116.196679         0.005839
BFGS:   12 17:49:57     -116.196680         0.005092
BFGS:   13 17:49:57     -116.196683         0.004732
BFGS:   14 17:49:57     -116.196686         0.004720
BFGS:   15 17:49:57     -116.196690         0.002862
BFGS:   16 17:49:57     -116.196691         0.000781
BFGS:   17 17:49:57     -116.196691         0.000120
BFGS:   18 17:49:57     -116.196691         0.000010
BFGS:   19 17:49:57     -116.196691         0.000001
BFGS:   20 17:49:57     -116.196691         0.000000
BFGS:   21 17:49:58     -116.196691         0.000000
BFGS:   22 17:49:58     -116.196691         0.000000
BFGS:   23 17:49:58     -116.196691         0.000000
Minimization converged after 23 steps.
Maximum force component: 2.4445824047762e-09 eV/Angstrom
Maximum stress component: 2.2551228966854268e-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 0.00000000e+00 4.57565540e-02]
 [1.22343139e-34 0.00000000e+00 5.45756554e-01]
 [4.56602170e-35 0.00000000e+00 9.54243446e-01]
 [0.00000000e+00 1.02036115e-34 4.54243446e-01]
 [3.33333333e-01 6.66666667e-01 7.64746651e-02]
 [6.66666667e-01 3.33333333e-01 5.76474665e-01]
 [6.66666667e-01 3.33333333e-01 9.23525335e-01]
 [3.33333333e-01 6.66666667e-01 4.23525335e-01]
 [3.33333333e-01 6.66666667e-01 1.66473457e-01]
 [6.66666667e-01 3.33333333e-01 6.66473457e-01]
 [6.66666667e-01 3.33333333e-01 8.33526543e-01]
 [3.33333333e-01 6.66666667e-01 3.33526543e-01]
 [3.33333333e-01 6.66666667e-01 7.97035488e-01]
 [6.66666667e-01 3.33333333e-01 2.97035488e-01]
 [6.66666667e-01 3.33333333e-01 2.02964512e-01]
 [3.33333333e-01 6.66666667e-01 7.02964512e-01]]
cellpar =  Cell([[2.5070823721871096, 1.8634633664724977e-18, 5.274348113830808e-32], [-1.2535411860935548, 2.1711970236941895, 1.054869394153119e-31], [3.546745644231508e-31, 1.023867343690286e-30, 16.86055098555369]])
forces =  [[ 5.03363946e-41  1.45310084e-40  2.39289600e-09]
 [-1.23608704e-31  7.13655189e-32  2.39289600e-09]
 [-4.12029015e-32  7.13655186e-32 -2.39289600e-09]
 [-5.03363946e-41 -1.45310084e-40 -2.39289600e-09]
 [-9.27065282e-32  1.42731038e-31  2.38530067e-09]
 [ 1.23608704e-31  7.13655189e-32  2.38530067e-09]
 [-5.01766256e-41 -1.42731038e-31 -2.38530067e-09]
 [-1.64811606e-31 -1.44848853e-40 -2.38530067e-09]
 [-1.28759067e-32 -1.33810348e-32 -1.19574038e-09]
 [-4.12029015e-32 -7.26120713e-41 -1.19574038e-09]
 [ 2.51533132e-41  3.56827594e-32  1.19574038e-09]
 [-1.28759067e-32  2.23017247e-32  1.19574038e-09]
 [ 1.64811606e-31 -1.42731037e-31  2.44458240e-09]
 [ 1.33909430e-31 -1.24889658e-31  2.44458240e-09]
 [-4.12029015e-32 -2.49779316e-31 -2.44458240e-09]
 [ 2.47217409e-31 -1.42731038e-31 -2.44458240e-09]]
stress =  [-1.40494389e-10 -1.40494389e-10 -2.25512290e-10 -1.79572386e-33
 -3.11033445e-33 -1.70907792e-26]
energy per atom =  -7.262293184922919
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0