[Pw_forum] input graphene

[chaou oum]

Many thanks for   your replay

2010/5/21 Yamit <amit99266 at rediffmail.com>

>
>
> Dear Mr. Oum Chou
>
> The input files for graphene is as follows,
>
> SCF calculation:
>
> &CONTROL
> calculation = 'scf'
> restart_mode='from_scratch'
> prefix='graphene'
> pseudo_dir = $PSEUDO_DIR
> outdir = $TMP_DIR
> /
> &SYSTEM
> ibrav=4
> celldm(1)=4.6595
> celldm(3)=4.0571
> ##(Lattice parameters,a=2.465 A (4.6595 a.u.= experimental value of
> graphite in-plane lattice constant),and c~10.00A as it is 2D material, do
> put large vacuum region in z direction to minimize interaction between
> graphene layers.)
>
> nat=2
> ntyp=1
> ecutwfc=40.0
> ecutrho=200.0
> (#modify ecut according to you psp.)
> occupations='smearing'
> #(Provide small amount of smearing, as graphene is semi-metallic system.)
> smearing='gaussian'
> nbnd = 8
> degauss=0.02
> /
> &ELECTRONS
> electron_maxstep = 100
> conv_thr = 1.0e-8
> /
> ATOMIC_SPECIES
> C 12.011 C.#your psp file#.UPF
>
>
> ATOMIC_POSITIONS (angstrom)
> C 0.000000000 0.000000000 0.000000000
> C 1.232850116 0.706423116 0.000000000
>
> #Do fix C atoms, to obtain C-C bond length ~1.42A
>
> K_POINTS {automatic}
> 16 16 1 0 0 0
>
> #(1 k-point is Z-direction, as large vacuum is there.)
> (For DOS calculations use a dense grid of k-points e.g. 32x32x1 or better )
>
> Run, nscf calculation (by changing calculation = 'nscf' in scf file).
>
> ####################################################################
> For DOS calcualtions:
>
> dos.in:
> ============================
> &inputpp
> prefix='graphene'
> outdir=$TMP_DIR
> fildos='graphene.dos'
> Emin=-25.0, Emax=20.0, DeltaE=0.1
> /
> ============================
> Get Emin & Emax from band structure values.
> Just check: "$PATH/espresso-ver/Doc/INPUT_PW.txt" and
> "$PATH/espresso-ver/Doc/INPUT_DOS.txt" and for details. You can analyse the
> data in 'graphene.dos', using gnuplot or xmgrace .
>
> Warm Regards
> Amit N. Harode
> Applications Group : Computational Materials Simulations
> Computational Research Laboratories Ltd.,(CRL INDIA)
> Pune - 411004, India.
>
> On Fri, 21 May 2010 17:19:34 +0530 wrote
> > I would like
>
> to ask you some questions about DOS of graphene. I have some results, I
> have not found a good results . Could you please given to me the input file
> for graphene (scf) and (dos)
>
>
>
> Many thanks
>
>
>
> oum.chou
> PhD student at UFR-PHE Rabat
>
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>
> On Fri, 21 May 2010 17:19:34 +0530 wrote
> > I would  like
>
> to ask you some questions about  DOS  of  graphene. I have  some results,
>  I  have not found a good results .   Could you please  given to me the
> input file for graphene  (scf) and (dos)
>
>
>
> Many thanks
>
>
>
> oum.chou
> PhD student at UFR-PHE Rabat
>
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