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

[Xie Zhang]

Hi Paolo,

Thanks very much for your quick response. I tried recompiling QE v.6.2 with -D__OLDXML. Indeed, the output data files then followed mostly the old style. However, the pw2bgw.x was still not working properly. I got a new error message as follows.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pw_readschemafile (1):
     xml data file not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The data-file.xml did exist in the pwscf.save directory. I guess we might still need a small fix here. Do you have any clue?

Many thanks for all.

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

> On Nov 13, 2017, at 05:37, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> 
> 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
> 
> 
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
> 
> 
> 
> 
> -- 
> 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
>