[Pw_forum] Band structure of graphene

[xirainbow]

Is the Fermi energy around -7.5 eV?


On Thu, May 22, 2014 at 2:30 PM, Pooja Dhorge <dhorgepooja at gmail.com> wrote:

> 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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>



-- 
____________________________________
Hui Wang
School of physics, Henan University of Science and Technology, Henan, China
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