element(s):
['C']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4675532', '5.0459694', '0.83331463']
model name:
hNN_WenTadmor_2019Grx_C__MO_421038499185_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0. 0.33331463]]
spacegroup = 166
cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]]
=========================================
Step Time Energy fmax
BFGS: 0 16:04:49 -48.585330 0.086255
BFGS: 1 16:04:49 -48.585524 0.086234
BFGS: 2 16:04:49 -48.586806 0.085931
BFGS: 3 16:04:49 -48.587088 0.085784
BFGS: 4 16:04:49 -48.589272 0.151679
BFGS: 5 16:04:49 -48.591836 0.200599
BFGS: 6 16:04:49 -48.594624 0.238321
BFGS: 7 16:04:49 -48.597595 0.271307
BFGS: 8 16:04:49 -48.600693 0.301913
BFGS: 9 16:04:49 -48.603882 0.331021
BFGS: 10 16:04:49 -48.607140 0.358821
BFGS: 11 16:04:49 -48.610456 0.385361
BFGS: 12 16:04:49 -48.613819 0.410661
BFGS: 13 16:04:49 -48.617227 0.434618
BFGS: 14 16:04:49 -48.620684 0.457058
BFGS: 15 16:04:49 -48.624192 0.477814
BFGS: 16 16:04:50 -48.627747 0.496453
BFGS: 17 16:04:50 -48.631340 0.512218
BFGS: 18 16:04:50 -48.634967 0.524003
BFGS: 19 16:04:50 -48.638617 0.530586
BFGS: 20 16:04:50 -48.642270 0.530720
BFGS: 21 16:04:50 -48.645897 0.523192
BFGS: 22 16:04:50 -48.649463 0.506959
BFGS: 23 16:04:50 -48.652923 0.481407
BFGS: 24 16:04:50 -48.656235 0.446340
BFGS: 25 16:04:50 -48.659369 0.402237
BFGS: 26 16:04:50 -48.662323 0.349985
BFGS: 27 16:04:50 -48.665175 0.288371
BFGS: 28 16:04:50 -48.644104 0.447042
BFGS: 29 16:04:50 -48.672338 0.243447
BFGS: 30 16:04:50 -48.675448 0.193653
BFGS: 31 16:04:50 -48.678242 0.141333
BFGS: 32 16:04:50 -48.681831 0.049048
BFGS: 33 16:04:50 -48.682233 0.012759
BFGS: 34 16:04:50 -48.682245 0.014761
BFGS: 35 16:04:50 -48.682252 0.016616
BFGS: 36 16:04:50 -48.682256 0.018294
BFGS: 37 16:04:50 -48.682259 0.019513
BFGS: 38 16:04:50 -48.682261 0.020985
BFGS: 39 16:04:50 -48.682262 0.021319
BFGS: 40 16:04:51 -48.682266 0.023254
BFGS: 41 16:04:51 -48.682271 0.024695
BFGS: 42 16:04:51 -48.682291 0.029508
BFGS: 43 16:04:51 -48.682339 0.043141
BFGS: 44 16:04:51 -48.682471 0.072138
BFGS: 45 16:04:51 -48.682700 0.111973
BFGS: 46 16:04:51 -48.683210 0.135300
BFGS: 47 16:04:51 -48.684184 0.159942
BFGS: 48 16:04:51 -48.685555 0.160661
BFGS: 49 16:04:51 -48.688295 0.057893
BFGS: 50 16:04:51 -48.688618 0.004076
BFGS: 51 16:04:51 -48.688626 0.000280
BFGS: 52 16:04:51 -48.688626 0.000005
BFGS: 53 16:04:51 -48.688626 0.000000
BFGS: 54 16:04:51 -48.688626 0.000000
Minimization converged after 54 steps.
Maximum force component: 7.402955049111994e-10 eV/Angstrom
Maximum stress component: 2.2776181197801144e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 3.33063797e-01]
[0.00000000e+00 1.00000000e+00 6.66936203e-01]
[6.66666667e-01 3.33333333e-01 6.66397131e-01]
[6.66666667e-01 3.33333333e-01 2.69535921e-04]
[3.33333333e-01 6.66666667e-01 9.99730464e-01]
[3.33333333e-01 6.66666667e-01 3.33602869e-01]]
cellpar = Cell([[2.46382043492742, -4.310587940662507e-17, -3.6487091903837183e-16], [-1.23191021746371, 2.13373108701037, -2.5428909292015272e-15], [-2.1028696841704077e-15, -1.6312683960397004e-14, 10.244458631380011]])
forces = [[-1.51959387e-25 -1.17880360e-24 7.40295505e-10]
[ 1.51959819e-25 1.17880435e-24 -7.40295505e-10]
[-1.51959495e-25 -1.17880341e-24 7.40295505e-10]
[ 1.51959765e-25 1.17880435e-24 -7.40295505e-10]
[-1.51959387e-25 -1.17880360e-24 7.40295505e-10]
[ 1.51959819e-25 1.17880435e-24 -7.40295505e-10]]
stress = [ 2.27761812e-11 2.27761812e-11 3.99106624e-12 4.50525006e-26
-1.12048794e-27 2.32076779e-26]
energy per atom = -6.820627213622481
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0