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A problem when ecutrho was used 
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Joined: Fri Jan 12, 2018 9:29 am
Posts: 4
University: shanghai University
Post A problem when ecutrho was used
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 couldn’t run to next step if ecutrho was large (e.g. 240 Ry for my computer). I don’t 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

Tue Mar 06, 2018 8:50 am
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Joined: Thu Jan 18, 2018 9:23 am
Posts: 7
University: ETH Zurich
Post Re: A problem when ecutrho was used
Dear jyxi,

I had the same problem, please look here:

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

Best, Tobias

Tue Jan 15, 2019 3:10 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Re: A problem when ecutrho was used
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,

Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK

Sun Jan 27, 2019 1:20 pm
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