[Pw_forum] Band structure of graphene

[Pooja Dhorge]

Dear PWSCF users,

             I got stuck in calculating the correct band structure of
graphene (single layer). Below I am giving my input files. I'm also
inserting the image of band structure  that I have got from the below given
inputs.
​


*1) cc.scf.in <http://cc.scf.in>             *
&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix= 'cc'
    pseudo_dir = '/home/pooja/workspace/src/qe/espresso-5.0.2/pseudo/',
    outdir='./out'
/
&SYSTEM
    ibrav = 4,
    celldm(1) = 4.608737,
    celldm(3) = 4.536666,
    nat = 2,
    ntyp = 1,
    ecutwfc = 30.D0 ,
/
&electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
/
ATOMIC_SPECIES
    C   12.00000  C.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000    1  1  1
    C      0.333330000   -0.333330000    0.000000000    1  1  1
K_POINTS automatic
  22 22 1  0 0 0


*2) cc.band.in <http://cc.band.in>*

&control
    calculation='bands'
    prefix= 'cc'
    pseudo_dir = '/home/pooja/workspace/src/qe/espresso-5.0.2/pseudo/',
    outdir='./out'
/
&SYSTEM
    ibrav = 4,
    celldm(1) = 4.608737,
    celldm(3) = 4.536666,
    nat = 2,
    ntyp = 1,
    ecutwfc = 30.D0 ,
    nbnd = 12,
/
&ELECTRONS
/
ATOMIC_SPECIES
    C   12.00000  C.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000    1  1  1
    C      0.333333333   -0.333333333    0.000000000    1  1  1
K_POINTS tpiba_b
 4
 0.000 0.909 0.0 50
 0.000 0.000 0.0 50
 0.787 0.000 0.0 50
 0.787 0.454 0.0 50


*3) cc.bands.in <http://cc.bands.in>*

&bands
    prefix  = 'cc'
    outdir = 'out'
    filband = 'ccbands.dat'
    lsym=.true.,
/

*4) cc.plotband.in <http://cc.plotband.in>*

ccbands.dat
-6.0 10
ccbands.xmgr
ccbands.ps
6.255
1.0 6.255



I'm unable to find out where it's going wrong, please reply me with
possible outcome or my mistake.

Thanks in advance.

-Regards,
 Pooja Dhorge.
 CSIR-National Chemical Laboratory.
 India.
​
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