[Pw_forum] Re : error band structure of ZnO

[Stefano Baroni]

De l'anglais, SVP.
English, please.
Merci - thanks - SB

On Oct 16, 2011, at 11:38 AM, A.ouahab wrote:

> Salam
> 
> Essaye d'enlever nband=18, et relance les caluls
> 
> Abdelouahab OUAHAB
> Département des Scienses physiques
> Université de Ouargla
> 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
> Unité de Recherche Physique des Solides,99/UR/13-19,
> Département de Physique, Faculté des Science de Monastir,
> Avenue de l'Environnement 5019, Monastir Tunisie.
> tél:+21697487042
> mourad_fsm at yahoo.fr
> 
> 
> 
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> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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