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