[Pw_forum] nscf run and dos.x - reg

[Athul M]

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)

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

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

Hope you guys can help,

Thanks in advance for you time!



- Athul Muralidhar,
Student,SRM University
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