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

[Paolo Giannozzi]

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
Phone +39-0432-558216, fax +39-0432-558222
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