[Pw_forum] problem with monolayer

[ehsan targholi]

hi
dear Halima

The input for nscf would be more explicative, since the dos.x run is just a
post-processing of the data produced at the
pw.x level.

However, it seems to me that:
- you did not include "empty" bands, so you obtain zero DOS at E > 0
insert this nscf input file. i hope your problem will be solved.


&control
   calculation ='nscf'
   prefix='Guallium'
   pseudo_dir = '/home/halima/quatumespre/Nouveau dossier/GaN/couche'
   outdir= '/home/halima/quatumespre/Nouveau dossier/GaN/couche'
/
&system
 ibrav=4,celldm(1)=12.245,celldm(2)=6.122,celldm(3)=2.00,nat=8, ntyp=2,nbnd=32

  ecutwfc = 30.0, ecutrho = 400,
  occupations='smearing', smearing='gauss', degauss=0.01,
 /
 &electrons
/
ATOMIC_SPECIES
Ga 69.723  Ga.pbe-mt_fhi.UPF
N  14.007  N.pbe-mt_fhi.UPF
ATOMIC_POSITIONS
Ga  0.00000000    0.00000000    0.00000000    0.00000000  0.00000000
 0.00000000
Ga  0.00000000    0.00000000    0.04476813    0.00000000  0.00000000
 0.00000000
Ga  0.50000000    0.00000000    0.00000000    0.00000000  0.00000000
 0.00000000
Ga  0.50000000    0.00000000    0.04476813    0.00000000  0.00000000
 0.00000000
N   0.16665000    0.66666667    0.03357610    0.00000000  0.00000000
 0.00000000
N   0.33333334    0.33330000    0.07834424    0.00000000  0.00000000
 0.00000000
N   0.66666666    0.66666667    0.03357610    0.00000000  0.00000000
 0.00000000
N   0.83333334    0.33333333    0.07834424    0.00000000  0.00000000
 0.00000000

K_POINTS automatic
  12 12 12 0 0 0


best regard
ehsan targholi
graduate student of iran university of science & technology





On Sat, Nov 16, 2013 at 2:59 PM, Halima Zaari <halimazaari at gmail.com> wrote:

> I tried to make a calculation of GaN layer, by plotting the dos.I found a
> behavior or I can not identify the valence band and the conduction band inthe
> file out it gives me a value of Fermi level -3.4 ev
> some one can help me to explain this behavior or this is not correct  at
> all
> thank in advance
>
> --
> H.ZAARI
> PhD Student in laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Email:
> * halimazaari at gmail.com <boujnah.mourad at gmail.com>*
>
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