[Pw_forum] wrong graphite band structure (??)

[Andrea Vittadini]

Dear unknown user,

it seems to me that you are using wrong units for the cell dimensions.
Regards,

Andrea
-------
Andrea Vittadini
CNR-ISTM
University of Padova (Italy)
> Dear All users,
>
>     I was about to calculate the graphite and I get a band structure which
> is inconsist with other calculation by VASP. I already have checked the
> K-points in BZ, the crystal structure by XCRYSDEN. And I still did not get a
> correct band.
>    To confirm I use it correctly I had calculate the band structure of
> diamond, and this time I was right.
>    Any comment would be helpful.
>
> Here is the input for scf run
>  &control
>      calculation = 'scf'
>      restart_mode='from_scratch'
>      prefix='C',
>      pseudo_dir = '/Quantum-Espresso/espresso-4.0.3/pseudo/',
>      outdir='/tmp/'
>  /
>  &system
>      ibrav=4,
>      celldm(1)=2.4434,
>      celldm(3)=8.0,
>      nat=2,
>      ntyp=1,
>      ecutwfc = 40.0,
>      ecutrho = 400.0,
>      occupations = 'smearing',
>      degauss = 0.03,
>  /
>  &electrons
>      mixing_beta = 0.5
>      conv_thr =  1.0d-9
>  /
> ATOMIC_SPECIES
> C 12.0 C.pbe-rrkjus.UPF
> ATOMIC_POSITIONS {crystal}
>  C  0.0000000 0.0000000 0.0000000
>  C  0.3333333 0.6666666 0.0000000
> K_POINTS {automatic}
> 8 8 1 0 0 0