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

[Xie Zhang]

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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