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:
DUNN_WenTadmor_2019v1_C__MO_584345505904_000
==== 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 16:57:29      -16.180219         0.378881
BFGS:    1 16:57:29      -16.184233         0.237423
BFGS:    2 16:57:29      -16.187568         0.251037
BFGS:    3 16:57:30      -16.188828         0.248806
BFGS:    4 16:57:30      -16.200718         0.217163
BFGS:    5 16:57:30      -16.209759         0.159191
BFGS:    6 16:57:30      -16.215431         0.115446
BFGS:    7 16:57:30      -16.221110         0.152392
BFGS:    8 16:57:30      -16.225256         0.096576
BFGS:    9 16:57:30      -16.226138         0.027009
BFGS:   10 16:57:30      -16.226339         0.030578
BFGS:   11 16:57:30      -16.226354         0.020189
BFGS:   12 16:57:30      -16.226365         0.003662
BFGS:   13 16:57:30      -16.226366         0.000409
BFGS:   14 16:57:30      -16.226366         0.000077
BFGS:   15 16:57:30      -16.226366         0.000008
BFGS:   16 16:57:30      -16.226366         0.000000
BFGS:   17 16:57:30      -16.226366         0.000000
Minimization converged after 17 steps.
Maximum force component: 4.372343159015512e-32 eV/Angstrom
Maximum stress component: 1.0208453538092254e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 7.34683969e-40]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.45761811119205, -2.199362126646259e-19, 1.8237204877088512e-35], [-1.228809055596025, 2.1283597170930455, 3.565375108057664e-35], [2.3493916427465624e-35, -4.08751300505861e-34, 3.387294254435496]])
forces =  [[-1.51462410e-32 -4.37234316e-32 -1.03216523e-66]
 [ 1.76706145e-32  3.93510884e-32  9.58920825e-67]]
stress =  [-1.02084535e-10 -1.02084535e-10  9.75507326e-11  6.67855543e-36
 -3.85586582e-36 -1.76451560e-26]
energy per atom =  -0.7188326785296502
===============================================
==== 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 16:57:31      -16.224296         0.148462
BFGS:    1 16:57:31      -16.224792         0.066160
BFGS:    2 16:57:31      -16.225019         0.061638
BFGS:    3 16:57:31      -16.225102         0.060647
BFGS:    4 16:57:31      -16.225376         0.064089
BFGS:    5 16:57:31      -16.225731         0.086302
BFGS:    6 16:57:31      -16.226125         0.075914
BFGS:    7 16:57:31      -16.226333         0.032957
BFGS:    8 16:57:31      -16.226365         0.004143
BFGS:    9 16:57:31      -16.226366         0.000434
BFGS:   10 16:57:31      -16.226366         0.000057
BFGS:   11 16:57:31      -16.226366         0.000003
BFGS:   12 16:57:31      -16.226366         0.000000
BFGS:   13 16:57:31      -16.226366         0.000000
Minimization converged after 13 steps.
Maximum force component: 3.635097839893588e-31 eV/Angstrom
Maximum stress component: 2.2072849639845834e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.95915725e-37]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.4576181112690385, -1.2672831487509081e-18, 1.9210708877277973e-38], [-1.2288090556345193, 2.128359717159718, 3.423417100279432e-38], [-2.9382403555037363e-36, 1.668788557493917e-36, 3.3872942530255545]])
forces =  [[-3.63509784e-31  6.99574905e-32 -1.40051290e-69]
 [-3.63509784e-31  3.49787453e-31  4.36336839e-69]]
stress =  [ 2.20728496e-11  2.20728496e-11 -4.94261390e-12 -5.46031916e-47
  4.00193362e-48  3.95923933e-27]
energy per atom =  -0.7188326785296466
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0