Why do we need to run self-consistent calculation twice?

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vladgladkikh
Posts: 2
Joined: Thu Jan 18, 2024 6:57 am
Affiliation: Institute for Basic Science

Why do we need to run self-consistent calculation twice?

Post by vladgladkikh »

I am new to EPW, reading the tutorials, and what I noticed is that self-consistent calculations are run twice:

1) Before calculating phonons in the phonons directory

2) After calculating phonons in the epw directory, to which we copy files calculated in the phonons directory using pp.py

Why should we run self-consistent calculations twice? Why not calculate everything in the same directory?

sponce
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Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: Why do we need to run self-consistent calculation twice?

Post by sponce »

Hello,

We like to decouple things so that everything is clear.
In principle it is indeed not needed and the following should work
scf.in
ph.in
pp.py
nscf.in
epw.in

Best wishes,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

vladgladkikh
Posts: 2
Joined: Thu Jan 18, 2024 6:57 am
Affiliation: Institute for Basic Science

Re: Why do we need to run self-consistent calculation twice?

Post by vladgladkikh »

Dear Samuel,

Thanks for your reply!

Best regards,

Vlad

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