element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
hNN_WenTadmor_2019Grx_C__MO_421038499185_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.18686753]
[0.33333333 0.66666667 0.52076763]
[0.33333333 0.66666667 0.6450971 ]]
spacegroup = 194
cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
Step Time Energy fmax
BFGS: 0 16:49:39 -90.353704 3.915346
BFGS: 1 16:49:39 -90.873905 3.235501
BFGS: 2 16:49:39 -91.285137 2.529142
BFGS: 3 16:49:39 -91.589321 1.833565
BFGS: 4 16:49:39 -91.792118 1.172699
BFGS: 5 16:49:39 -91.901955 0.560382
BFGS: 6 16:49:39 -91.930370 0.171682
BFGS: 7 16:49:39 -91.931352 0.201653
BFGS: 8 16:49:39 -91.934252 0.243865
BFGS: 9 16:49:39 -91.938249 0.238857
BFGS: 10 16:49:39 -91.943113 0.156320
BFGS: 11 16:49:39 -91.946383 0.146705
BFGS: 12 16:49:40 -91.948526 0.126456
BFGS: 13 16:49:40 -91.950240 0.085621
BFGS: 14 16:49:40 -91.951589 0.075491
BFGS: 15 16:49:40 -91.952364 0.049021
BFGS: 16 16:49:40 -91.952614 0.023613
BFGS: 17 16:49:40 -91.952664 0.009660
BFGS: 18 16:49:40 -91.952684 0.006811
BFGS: 19 16:49:40 -91.952691 0.003415
BFGS: 20 16:49:40 -91.952692 0.001354
BFGS: 21 16:49:40 -91.952692 0.000417
BFGS: 22 16:49:40 -91.952692 0.000129
BFGS: 23 16:49:40 -91.952692 0.000017
BFGS: 24 16:49:40 -91.952692 0.000002
BFGS: 25 16:49:40 -91.952692 0.000000
BFGS: 26 16:49:40 -91.952692 0.000000
Minimization converged after 26 steps.
Maximum force component: 5.21025473991016e-09 eV/Angstrom
Maximum stress component: 8.216836268819906e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[9.46113446e-35 2.11630003e-35 1.88291305e-01]
[0.00000000e+00 1.04729322e-34 6.88291305e-01]
[0.00000000e+00 0.00000000e+00 8.11708695e-01]
[0.00000000e+00 0.00000000e+00 3.11708695e-01]
[3.33333333e-01 6.66666667e-01 5.22506054e-01]
[6.66666667e-01 3.33333333e-01 2.25060541e-02]
[6.66666667e-01 3.33333333e-01 4.77493946e-01]
[3.33333333e-01 6.66666667e-01 9.77493946e-01]
[3.33333333e-01 6.66666667e-01 6.44358624e-01]
[6.66666667e-01 3.33333333e-01 1.44358624e-01]
[6.66666667e-01 3.33333333e-01 3.55641376e-01]
[3.33333333e-01 6.66666667e-01 8.55641376e-01]]
cellpar = Cell([[2.598194190946341, -1.3830094930230167e-18, -1.0340881431082256e-36], [-1.2990970954731704, 2.250102173324689, -2.2135125147532915e-36], [-4.878425340105526e-36, -1.2738070048617998e-35, 12.552437321803822]])
forces = [[ 9.60756479e-32 -5.54693012e-32 -5.64744763e-10]
[ 1.49451008e-31 -3.69795341e-32 -5.64744763e-10]
[-6.40504319e-32 3.69795341e-32 5.64744763e-10]
[-3.20252160e-32 5.54693012e-32 5.64744763e-10]
[ 2.34851584e-31 -1.10938602e-31 5.21025474e-09]
[-6.40504319e-32 1.10938602e-31 5.21025474e-09]
[-2.34851584e-31 1.10938602e-31 -5.21025474e-09]
[ 1.06750720e-31 -3.69795341e-32 -5.21025474e-09]
[ 1.06750720e-31 -3.69795341e-32 2.25943129e-10]
[ 1.92151296e-31 -3.69795341e-32 2.25943129e-10]
[ 4.27002879e-32 -7.39590682e-32 -2.25943129e-10]
[ 8.54005759e-32 -1.47918136e-31 -2.25943129e-10]]
stress = [ 8.21683627e-10 8.21683627e-10 5.54548429e-10 -1.11719794e-31
1.43769389e-43 -2.18821806e-25]
energy per atom = -6.368580492724924
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0