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.bru...@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.bru...@uni-leipzig.de
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