[Pw_forum] nscf run and dos.x - reg

[Athul M]

Hello again,

Thanks alot for the clarifications and the examples. They were super
useful. I am able to generate a good dos plot with these inputs, they
really helped.

Thanks again for your time and consideration Mr.Wellendorff and Mr.
Paulatto,

-Athul Muralidhar,

Student, SRM University, India


On 4 March 2016 at 12:54, Jess Wellendorff <jess.wellendorff at quantumwise.com
> wrote:

> 1. For dos.x, yes you should do a nscf run with a denser k-point grid than
> you used for the scf calculation. Do not know pp.x.
> 2. You should use 'tetrahedra' for the nscf run.
> 3. if you used 'tetrahedra' for the nscf, you do not need to specify this
> in the dos.x calculation. The output dos file will be generated using the
> tetrahedron method.
>
> Examples attached.
>
>
> On 03/04/2016 07:07 AM, Athul M 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)
>
> 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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>
> --
> Jess Wellendorff
> Scientific Specialist
> QuantumWise A/S
> Fruebjergvej 3
> Postbox 4
> DK-2100 Copenhagen
> Denmark
>
> web:   www.quantumwise.com
> email: jess.wellendorff at quantumwise.com
> --
>
>
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>



-- 
- Athul Muralidhar
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