[Pw_forum] input graphene

[chaou oum]

Dear all
I would like to  ask you  about input of bands d'energie ' fermi suface'
plot spin-polarized of graphene i would like to do the same work like
exemple n8
many thanks
oum

2010/5/22 chaou oum <lhe.oum at gmail.com>

> 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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>>
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>>
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>>
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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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