element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:43:05      -14.776153        0.3259
BFGS:    1 14:43:05      -14.778799        0.1914
BFGS:    2 14:43:05      -14.780610        0.1217
BFGS:    3 14:43:05      -14.780856        0.1207
BFGS:    4 14:43:05      -14.785788        0.1315
BFGS:    5 14:43:05      -14.789351        0.1608
BFGS:    6 14:43:05      -14.791252        0.1211
BFGS:    7 14:43:05      -14.791648        0.0510
BFGS:    8 14:43:05      -14.791738        0.0006
BFGS:    9 14:43:05      -14.791738        0.0000
BFGS:   10 14:43:05      -14.791738        0.0000
BFGS:   11 14:43:05      -14.791738        0.0000
Minimization converged after 11 steps.
Maximum force component: 8.234815361251043e-32 eV/Angstrom
Maximum stress component: 2.3188441044319227e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 7.55103526e-36]]
cellpar =  Cell([[2.4555707478270046, -1.0155992053531501e-17, -8.914516004915413e-39], [-1.2277853739135023, 2.1265866484081366, 1.6578832325866861e-37], [-2.7357235552512274e-36, 1.4548514046100815e-36, 3.668358449280334]])
forces =  [[ 8.23481536e-32 -2.83276359e-33 -8.17054917e-52]
 [-8.23481536e-32  2.83276359e-33  4.08527459e-52]]
stress =  [-2.31884410e-13 -2.31884410e-13  1.97495652e-13  2.30427597e-48
  5.99343807e-49 -3.81479975e-29]
energy per atom =  -7.395869084570115
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:43:06      -14.760764        0.3238
BFGS:    1 14:43:06      -14.762654        0.3153
BFGS:    2 14:43:06      -14.772470        0.2867
BFGS:    3 14:43:06      -14.776420        0.3287
BFGS:    4 14:43:06      -14.784546        0.2786
BFGS:    5 14:43:06      -14.790104        0.1429
BFGS:    6 14:43:06      -14.791702        0.0170
BFGS:    7 14:43:06      -14.791737        0.0012
BFGS:    8 14:43:06      -14.791738        0.0013
BFGS:    9 14:43:06      -14.791738        0.0004
BFGS:   10 14:43:06      -14.791738        0.0000
BFGS:   11 14:43:06      -14.791738        0.0000
BFGS:   12 14:43:06      -14.791738        0.0000
BFGS:   13 14:43:06      -14.791738        0.0000
Minimization converged after 13 steps.
Maximum force component: 1.6142531357498097e-30 eV/Angstrom
Maximum stress component: 2.0619305351470162e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 1.84118415e-35]]
cellpar =  Cell([[2.4555707477442574, 2.3769888623670697e-18, 2.5666028016457293e-37], [-1.2277853738721287, 2.1265866483364766, 4.633655051289733e-36], [-3.78034444258185e-37, -1.832714538553021e-35, 3.6683584494114525]])
forces =  [[-3.22850627e-31 -3.12518931e-49 -3.37448768e-68]
 [-1.61425314e-30  1.11838738e-30 -8.17054917e-52]]
stress =  [-2.06193054e-10 -2.06193054e-10  4.18223614e-12 -1.08033706e-45
 -3.58298053e-47  1.03323177e-25]
energy per atom =  -7.395869084570116
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0