[QE-users] Error in routine read_namelists (5010):, reading namelist system

[Andrea Dal Corso]

Actually space group 33 has only 4a position that requires
all three x,y,z coordinates, so the list of wyckoff positions
does not contain any info on it.
This creates a problem when one gives both the wyckoff
letter and the x,y,z coordinates for this group. The easiest solution  
for the moment is to remove the 4d letter from the input which is  
wrong anyway, because it should be 4a.


Andrea


Quoting Thomas Brumme <thomas.brumme at uni-leipzig.de>:

> Dear Maxim,
>
> please answer also to the list as others also might be able to help.
> Maybe even better than me. Space group 33 is not implemented.
> If you check the file 'Modules/wypos.f90' you'll see that the case
> 33 is missing. I have no idea why, but maybe there is an equivalent
> space group? Another simple solution is to use the tools of the
> Bilbao side:
>
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php
>
> Upload your cif and get the VASP output which you can easily use
> as an input for QE.
>
> Thomas
>
>
> On 11/01/18 18:09, Максим Арсентьев wrote:
>> Dear Thomas,
>>
>> I tried PWSCF v.5.4.0 and now the error is:
>>
>>      Error in routine wypos (1):
>>      group not recognized
>>
>> -- 
>> Best wishes,
>> Maxim Arsent'ev, Ph.D. (Chemistry)
>> Laboratory of research of nanostructures
>> Institute of Silicate Chemistry of RAS
>>
>
> -- 
> Dr. rer. nat. Thomas Brumme
> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
> Leipzig University
> Phillipp-Rosenthal-Strasse 31
> 04103 Leipzig
>
> Tel:  +49 (0)341 97 36456
>
> email: thomas.brumme at uni-leipzig.de