[Pw_forum] Re : error band structure of ZnO

[A.ouahab]

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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