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>* > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131116/28b380e8/attachment.html
