Dear Miguel & Paolo
?
This time I used the smearing occupation instead of tetrahedral method using a
dense meshed BZ. The result is better , for example there is not any gap but
that still does not seem to be the exact DOS. Blow are my scf and nscf inputs.
Of course according to Paolo?s response I have not tested the 4.0.1 version. I
don?t know if that one makes a better result.
?
/
?&SYSTEM
?????????????????????? ibrav = 4,
?????????????????? celldm(1) = 4.647779861,
?????????????????? celldm(3) = 8,
???????????????????????? nat = 2,
??????????????????????? ntyp = 1,
???????????????????? ecutwfc = 40 ,
?/
?&ELECTRONS
?/
ATOMIC_SPECIES
??? C?? 12.01070? C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
??? C????? 0.000000000??? 1.420000000??? 0.000000000???
??? C????? 1.229756073??? 0.710000000??? 0.000000000???
K_POINTS automatic
? 10 10 1?? 1 1 1
?
Nscf :
?
/
?&SYSTEM
?????????????????????? ibrav = 4,
?????????????????? celldm(1) = 4.647779861,
?????????????????? celldm(3) = 8,
???????????????????????? nat = 2,
??????????????????????? ntyp = 1,
???????????????????? ecutwfc = 40 ,
???????????????????? ??nosym = .true. ,
???????????????? occupations = 'smearing' ,
???????????????????? degauss = 0.05 ,
??????????????????? smearing = 'methfessel-paxton' ,
?/
?&ELECTRONS
?/
ATOMIC_SPECIES
??? C?? 12.01070? C.pz-vbc.UPF
ATOMIC_POSITIONS crystal
??? C????? 0.000000000??? 1.420000000??? 0.000000000???
??? C????? 1.229756073??? 0.710000000??? 0.000000000???
K_POINTS tpiba
301
M. Aghtar
M.sc student
Physics department of Kashan university
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