[Pw_forum] Graphene band structure

[Eric Germaneau]

What do you mean by "it doesn't reach answer" ?
After the scf calculation you have to make a nscf calculation with 
"calculation='bands'" and a define a K-path.
Then execute bands.x. and plotband.x.
You;s better take a look to the examples for the procedure.

          Eric.

On 04/18/2011 06:41 PM, Mahdi Faqieh nasiri wrote:
> Dear all,
> I'm trying to draw Graphene band structure.
> i write this input file, but it dosnt reach answer.
> what is wrong in this input file?
>
> &CONTROL
>
> calculation = 'scf' ,
>
> restart_mode = 'from_scratch' ,
>
> etot_conv_thr = 1.0E-6,
>
> forc_conv_thr = 1.0D-6 ,
>
> outdir='/home/mahdi/Desktop/Work/Graphene/Graphene2Atomi/3',
>
> pseudo_dir = '/home/mahdi/Desktop/Work/Graphene/Pseudo',
>
> tprnfor= .true.
>
> tstress = .true.
>
> /
>
> &SYSTEM
>
> ibrav = 4,
>
> celldm(1) = 4.647804023,
>
> celldm(3) = 6 ,
>
> nat = 2,
>
> ntyp = 1,
>
> ecutwfc = 50 ,
>
> ecutrho = 500 ,
>
> occupations = 'smearing' ,
>
> degauss= 0.01 ,
>
> smearing= 'gaussian',
>
> /
>
> &ELECTRONS
>
> conv_thr = 1.D-6 ,
>
> /
>
> ATOMIC_SPECIES
>
> C12.0107C.pbe-van_bm.UPF
>
> ATOMIC_POSITIONS (angstrom)
>
> C0.00.00.0
>
> C1.23060.710487250.0
>
> K_POINTS {automatic}
>
> 20201000
>
>
>
>
> Mahdi Faghih nasiri
> MSC,
> Guilan University,
> Rasht, Iran.
>
>
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-- 
/Be the change you wish to see in the world
/ — Mahatma Gandhi —

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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