A problem when ecutrho was used

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A problem when ecutrho was used

Post by jyxi »

Dear all,
I encountered a problem when I was running the EPW code by using USPP: If only ecutwfc was defined or ecutwfc and ecutrho were both defined (ecutrho is small) in SCF and NSCF, and then the EPW ran well; however, the EPW would always keep at follow status and couldnt run to next step if ecutrho was large (e.g. 240 Ry for my computer). I dont know why and can you give me some suggestions?

The epw.out:

Parallel version (MPI), running on 28 processors

MPI processes distributed on 1 nodes
K-points division: npool = 28

Reading data from directory:

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want

file C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
G-vector sticks info
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1189 1189 397 202311 202311 39267

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Re: A problem when ecutrho was used

Post by tessw »

Dear jyxi,

I had the same problem, please look here: http://epwforum.uk/viewtopic.php?f=6&t=447

As far as I know, EPW still only supports norm-conserving pseudo potentials.

Best, Tobias
Materials Theory group at ETH Zurich

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Affiliation: EPFL

Re: A problem when ecutrho was used

Post by sponce »

Hello both,

We have been working on EPW support for USPP.
It should now be working in the GitLab development version. Let us know if it works for you.

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

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