[Pw_forum] nscf run and dos.x - reg

[Lorenzo Paulatto]

On 4 Mar 2016 7:13 a.m., "Athul M" <athul.m68 at gmail.com> wrote:
>
>
> Hello everybody at the PW forum,
>
> I am Athul Muralidhar, a student from SRM University,India.I have just
started to learn PWScf and have certain doubts regarding the same.
>
> I am working on a fcc type TiH2 system, I constructed the unit cell and
relaxed the structure.
> Took the relaxed co ordinates and set up an scf run. They were running
fine.
>
> Here's where i got stuck, and some of my doubts are:
>
> 1.Should i run an nscf run before going for dos.x/pp.x ? (as this is not
the case in VASP)

You can, but it is not required. You may want to do an nscf calculation
with more k-points to improve the resolution of your DOS.

>
> 2.If i run an nscf run, should the 'occupation' be 'tetrahedra' or the
same one as the scf run?

They are both valid choices.

>
> 3. If i had used "tetrahedra' in 'occupation' in the nscf run, what
should i do to get a dos  and a pdos plot?

The same as with any other occupation.

>
> Hope you guys can help,
>
> Thanks in advance for you time!
>
>
>
> - Athul Muralidhar,
> Student,SRM University
>
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