[Pw_forum] DOS problem with MoS2 bulk

[Darshana Wickramaratne]

If looks like the unit cell for bulk MoS2 might be defined incorrectly.
There are 6 atoms in the bulk unit cell of MoS2, 2 Mo atoms and 4 S. Looks
like you only have 2 in your unit cell
On Jan 31, 2013 4:08 AM, "Juliana Mendes" <mendesjuliana at hotmail.com> wrote:

> Dear all,
>
> I'm working with MoS2  which is a semiconductor, and I did a DOS
> calculation and I got a strange result for bulk. It seems that my DOS is
> shifted at least in 1.2 eV (the same value of the gap), and I don't really
> know why. I used the tetrahedra method in occupations, a uniform grid of
> k-point (k-point automatic; 36x36x36) and I'm working with norm-conserving
> pseudopotential.
> Should I increase the numbers of k-points? Any sugestions? Can anyone help
> me to see what is wrong in my calculations?
>
> Thanks in advance.
>
> Best regards,
>
> Juliana.
>
> Juliana Mendes
> Post-doc student
> *Military Institute of Engineering* - IME
> Rio de Janeiro, Brazil
>
> --------------------
> scf input:
>
>  &CONTROL
> prefix='mos2.e40.k36.a316.teste.mp' ,
>  outdir='/home/juliana/temp/',
>                 calculation = 'scf' ,
>                 pseudo_dir ='/home/juliana/Pseudopotentials/',
>
>  /
>  &SYSTEM
>                        ibrav = 4,
>                        celldm(1) = 5.971534124,
>                        celldm(3) = 1.133835593
>                        nat = 2,
>                        ntyp = 2,
>        ecutwfc= 40.0,
>                        occupations = 'tetrahedra',
>                        london = .true.
>                        london_s6 = 0.75
>                        london_rcut = 200.00
>
> /
>  &ELECTRONS
>  /
> ATOMIC_SPECIES
>    Mo   95.94000  Mo.pbe-nc.UPF
>     S   32.06000  S.pbe-nc.UPF
> ATOMIC_POSITIONS bohr
>    Mo      0.000000000    3.404662622    2.981080542
>     S      0.000000000    0.000000000    0.000000000
> K_POINTS automatic
>  36 36 36 0 0 0
>
>
> dos input:
>
>  &DOS
>     prefix='mos2.e40.k36.a316.teste.mp'
>     DeltaE=0.01
>     fildos='mos2.e40.k36.a316.teste.mp.dos'
>     outdir='/home/juliana/temp'
>  /
>
>
>
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