[Q-e-developers] Issue with pw2bgw.x in Quantum Espresso 6.2

Tue Jan 16 17:21:47 CET 2018

Hi Paolo,

There was an issue with parallelization over bands in pw2bgw. Attached is the corrected version of pw2bgw and the patch file showing the changes.

Best regards

Dr. Georgy Samsonidze

From: Paolo Giannozzi [mailto:p.giannozzi at gmail.com]
Sent: Monday, November 13, 2017 8:38 AM
To: General discussion list for Quantum ESPRESSO developers <q-e-developers at qe-forge.org>
Cc: xiezhang at ucsb.edu; Samsonidze Georgy (CR/RTC2.2-NA) <Georgy.Samsonidze at us.bosch.com>
Subject: Re: [Q-e-developers] Issue with pw2bgw.x in Quantum Espresso 6.2

Hi, two recent changes may affect the pw2bgw utility:
- indices of k+G vectors are no longer stored to file or recomputed, but stored in memory
- there is a new data file format (default since v.6.2)
When I made the first change, I changed pw2bgw as well, but cannot guarantee that it works properly.
The conversion to the new data file format has never been done, I think, but you can still produce data in the old format compiling QE with -D__OLDXML.

CC: to Georgy Samsonidze who is the original author of pw2bgw
Paolo

On Sun, Nov 12, 2017 at 4:16 AM, Xie Zhang <xiezhang at ucsb.edu<mailto:xiezhang at ucsb.edu>> wrote:
Dear Quantum Espresso developers,

thanks a lot for releasing Quantum Espresso 6.2.

I was using it for some meta-GGA (tb09 functional) calculations. The self-consistent and non-self-consistent parts worked out very nicely. However, when I used pw2bgw.x to print out the G-space wavefunctions for all k-points that I calculated in the non-self-consistent run, it crashed with the following error.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine write_wfng (1):
     igwx ngk_g
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This error remains for normal PBE and LDA calculations. I noticed that the output data structure in the 6.2 version is a bit different from the previous ones. Is it because the corresponding reading routine in pw2bgw.x has not yet be updated yet?

Could you please give some hints with solving this issue? Thank you very much in advance.

Best regards,

Xie

---
Xie Zhang

Postdoctoral researcher
Computational Materials Group
Materials Department
University of California
Santa Barbara, CA 93106-5050
USA
Email: x.zhang at engineering.ucsb.edu<mailto:x.zhang at engineering.ucsb.edu>

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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