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

[Andrea Ferretti]

Dear Xie,

make a complete clean of obj files (eg make distclean) before recompiling. 
It seems some trace of the previous compilation is still there 
(read_schemafile should not be called with -D__OLDXML ))

Andrea

>
> 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
>>
>>
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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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-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it