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 > D?partement des Scienses physiques > Universit? de Ouargla > Alg?rie > > > --- En date de : Jeu 13.10.11, debbichi mourad <mourad_fsm at yahoo.fr> a > ?crit : > > De: debbichi mourad <mourad_fsm at yahoo.fr> > Objet: [Pw_forum] error band structure of ZnO > ?: "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 > Unit? de Recherche Physique des Solides,99/UR/13-19, > D?partement de Physique, Facult? des Science de Monastir, > Avenue de l'Environnement 5019, Monastir Tunisie. > t?l:+21697487042 > mourad_fsm at yahoo.fr > > > > -----La pi?ce jointe associ?e suit----- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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 pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111016/123f6b0b/attachment.htm
