hi, I have the same problem when I delete nbnd=18. Thanks for help DEBBICHI Mourad Unit?de Recherche Physique desSolides,99/UR/13-19, D?partementde Physique, Facult?des Science deMonastir, Avenue del'Environnement 5019, MonastirTunisie. t?l:+21697487042 mourad_fsm at yahoo.fr
----- Mail transf?r? ----- De?: A.ouahab <aouahab at yahoo.fr> ??: debbichi mourad <mourad_fsm at yahoo.fr>; PWSCF Forum <pw_forum at pwscf.org> Envoy?le : Dimanche 16 Octobre 2011 10h38 Objet?: Re : [Pw_forum] error band structure of ZnO Salam Essayed'enlevernband=18, etrelancelescaluls AbdelouahabOUAHAB D?partementdesScienses physiques Universit?deOuargla 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 desSolides,99/UR/13-19, >D?partementde Physique, Facult?des Science deMonastir, >Avenue del'Environnement 5019, MonastirTunisie. >t?l:+21697487042 >mourad_fsm at yahoo.fr > > >-----La pi?cejointeassoci?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/20111020/fc3eaa09/attachment-0001.htm
