Hello everbody,
I am trying to simulate some achiral (n ,0) [n= 5, 8, 10] zigzag carbon
nanotubes in pw scf.
The following input file is for (8,0):
&control
calculation = 'scf'
restart_mode = 'from_scratch'
title = 'cnt'
verbosity = 'high'
pseudo_dir = '',
outdir= '' ,
prefix='cnt',
tprnfor=.true.,
tstress=.true.
/
&system
ibrav= 0
celldm(1) = 8.104120169,
nat = 32,
ntyp = 1,
ecutwfc = 60.0,
occupations = 'fixed',
/
&electrons
mixing_beta = 0.2
conv_thr = 1.0d-9
/
CELL_PARAMETERS (alat= 4.64872593)
1 .00 0.00 0.00
0.00 8 .00 0.00
0.00 0.00 8.00
ATOMIC_SPECIES
C 12.0107 C.oncvpsp.upf
ATOMIC_POSITIONS {angstrom}
C 2.856428508022 3.209468929586 0.000000203
C 3.576345516550 2.965158124213 -1.228208929314
C 0.7121704998315 1.228210398531 2.965162731946
C 1.432087508359 2.269433979920 2.269433692888
C 2.856428508022 -2.269437387634 2.269437100602
C 3.576345516550 -1.228208554289 2.965158279554
C 0.7121704998315 -2.965162576605 -1.228210773556
C 1.432087508359 -3.209464110352 0.000000203
C 2.856428508022 0.000000203 -3.209468929586
C 3.576345516550 -1.228208929314 -2.965158124213
C 0.7121704998315 2.965162731946 -1.228210398531
C 1.432087508359 2.269433692888 -2.269433979920
C 2.856428508022 2.269437100602 2.269437387634
C 3.576345516550 2.965158279554 1.228208554289
C 0.7121704998315 -1.228210773556 2.965162576605
C 1.432087508359 0.000000203 3.209464110352
C 2.856428508022 -3.209468929586 -0.000000203
C 3.576345516550 -2.965158124213 1.228208929314
C 0.7121704998315 -1.228210398531 -2.965162731946
C 1.432087508359 -2.269433979920 -2.269433692888
C 2.856428508022 2.269437387634 -2.269437100602
C 3.576345516550 1.228208554289 -2.965158279554
C 0.7121704998315 2.965162576605 1.228210773556
C 1.432087508359 3.209464110352 -0.000000203
C 2.856428508022 -0.000000203 3.209468929586
C 3.576345516550 1.228208929314 2.965158124213
C 0.7121704998315 -2.965162731946 1.228210398531
C 1.432087508359 -2.269433692888 2.269433979920
C 2.856428508022 -2.269437100602 -2.269437387634
C 3.576345516550 -2.965158279554 -1.228208554289
C 0.7121704998315 1.228210773556 -2.965162576605
C 1.432087508359 -0.000000203 -3.209464110352
K_POINTS {automatic}
8 1 1 0 0 0
The point group symmetry of any achiral ( n , 0) CNT is al ways D2nh , but in
the output of my calculations for the three nanotubes [n= 5, 8, 10] , the
symmetry is D4h regardless of n value.
I want to know i f there is a way to get the right symmetry ?
Best,
K
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