[QE-users] 3d band structure and kpoint : crystal_c

[Masum Alihosseini]

Hi all,
I did 3d band structure calculation for graphene and I couldn't plot it
correctly. In fact, my problem is choosing appropriate kpoints.
my input follows as below:




&CONTROL
calculation='bands'
title='graphene'
prefix='graphene'
verbosity='high'
restart_mode='from_scratch'
nstep=1000
iprint=1
tprnfor=.true.
outdir='./tmp'
wf_collect=.true.
disk_io='default'
pseudo_dir='./'
tstress=.true.
/
&SYSTEM
ibrav = 12,
a = 2.4674,
b = 2.4674,
c= 20.000,
cosab=-0.500000,
nat = 2,
ntyp = 1,
ecutwfc = 40.0 ,
ecutrho = 400.0 ,
nbnd = 8,
input_DFT = 'PBE' ,
occupations = 'smearing' ,
degauss = 0.001 ,
smearing = 'marzari-vanderbilt' ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 1.0d-10 ,
mixing_mode = 'plain' ,
mixing_beta = 0.3d0 ,
/
ATOMIC_SPECIES
C 12.011 C.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
C 0.000000000 0 <callto:0.000000000 0>.000000000 5.000000000
<callto:000000000 5.000000000>
C 0.000000000 1 <callto:0.000000000 1>.424500000 5.000000000
<callto:424500000 5.000000000>

K_POINTS {crystal_c}
3
0.66667  -0.33333  0 <callto:0.66667 -0.33333 0>.00000  10
0.50000  0.00000  0 <callto:0.50000 0.00000 0>.00000  10
-0.33333  -0.33333  0 <callto:0.33333 -0.33333 0>.00000  10


Would you please help me?



Best Regards,

Sabike Ghasemi,  PhD Student , Damghan University, Iran
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