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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111016/0ac6e6dd/attachment.htm
