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

[Paolo Giannozzi]

Thank you. I have tried your patches (there have been other changes
meanwhile) and things seem to work. I'll commit them ASAP. Could you please
provide a simple example for pw2bgw.x? it may avoid breaking it next time.

Paolo

On Tue, Jan 16, 2018 at 5:21 PM, Samsonidze Georgy (CR/RTC2.2-NA) <
Georgy.Samsonidze at us.bosch.com> wrote:

> 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*
>
>
>
> Research Engineer | Energy Storage and Conversion | Research and
> Technology Center
>
> Robert Bosch LLC | One Kendall Square, Suite 7-101 | Cambridge, MA 02139
> | USA
>
> georgy.samsonidze at us.bosch.com | Tel. +1 669 454-4241 <(669)%20454-4241>
>
>
>
> *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> 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
>
>
>
>
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>
>
>
>
> --
>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g>
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>



-- 
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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