[Pw_forum] Tr : error band structure of ZnO

[debbichi mourad]

hi,
I have the same problem when I delete nbnd=18.

Thanks for help
DEBBICHI Mourad
Unitéde Recherche Physique desSolides,99/UR/13-19,
Départementde Physique, Facultédes Science deMonastir,
Avenue del'Environnement 5019, MonastirTunisie.
tél:+21697487042
mourad_fsm at yahoo.fr

----- Mail transféré -----
De : A.ouahab <aouahab at yahoo.fr>
À : debbichi mourad <mourad_fsm at yahoo.fr>; PWSCF Forum <pw_forum at pwscf.org>
Envoyéle : Dimanche 16 Octobre 2011 10h38
Objet : Re : [Pw_forum] error band structure of ZnO


Salam

Essayed'enlevernband=18, etrelancelescaluls

AbdelouahabOUAHAB
DépartementdesScienses physiques
UniversitédeOuargla
Algérie


--- En date de : Jeu 13.10.11, debbichi mourad <mourad_fsm at yahoo.fr> a écrit :


>De: debbichi mourad <mourad_fsm at yahoo.fr>
>Objet: [Pw_forum] error band structure of ZnO
>À: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
>Date: Jeudi 13 octobre 2011, 12h50
>
>
>
>
>
>
>Dear QE users,
>
>I am a new user of QE.  when I went to test the band structure calculation on material ZnO (ibrav=4) with this input file ,I got error band structue (flatt band dispersion).
>
> calculation='bands'
>    pseudo_dir = '$PSEUDO_DIR/',
>    outdir='$TMP_DIR/',
>    prefix='ZnO'
> /
> &system
>  ibrav = 4, nbnd =18,
>                   celldm(1) = 6.213,
>                   celldm(3) = 1.610,
>                         nat = 4,
>                        ntyp = 2,
>                     ecutwfc = 40,
>                     ecutrho = 240 ,
>    occupations ='smearing',
>smearing ='methfessel-paxton',
>degauss = 0.05,
> /
> &electrons
>                 mixing_mode = 'plain' ,
>                
 mixing_beta = 0.7 ,
>             diagonalization = 'david' ,
>            conv_thr = 1.0d-8,
> /
>ATOMIC_SPECIES
> Zn   65.39200  Zn.pbe-van.UPF
>  O   16.00000  O.pbe-rrkjus.UPF
>ATOMIC_POSITIONS
>   Zn      0.666666667    0.333333333    0.000000000
>   Zn      0.333333333    0.666666667    0.500000000
>    O      0.666666667    0.333333333    0.380000000
>   O      0.333333333    0.666666667    0.880000000
>K_POINTS 
>9
>   0.0000000000     0.0000000000    
 0.0000000000    1
>   0.5000000000     0.0000000000     0.5000000000    2
>   0.5000000000     0.0000000000     0.0000000000    3
>   0.3333333333     0.3333333333     0.5000000000    4
>   0.0000000000     0.0000000000     0.5000000000    5
>   0.0000000000     0.0000000000     0.0000000000    6
>   0.0000000000     0.5000000000     0.5000000000    7
>  0.3333333333    0.3333333333     0.0000000000     8
>   0.3333333333    
 0.6666666667    0.5000000000    9
>
>thanks for help
>   
>
>
>DEBBICHI Mourad
>Unitéde Recherche Physique desSolides,99/UR/13-19,
>Départementde Physique, Facultédes Science deMonastir,
>Avenue del'Environnement 5019, MonastirTunisie.
>tél:+21697487042
>mourad_fsm at yahoo.fr
>
>
>-----La piècejointeassociée suit-----
>
>
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