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
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