Dear Maxim,
space group 33 does not have a Wyckoff position 4d but only 4a.
Furthermore, we would need to know the version of QE you're
using. Additionally, if you set
A=24.98444525,
B=0.588411037,
C=1.372938916,
it looks like you actually want to use celldm(1) ... celldm(3) or is
your lattice really just 0.588 Angstrom in the y direction ;)
Cheerio
Thomas
On 11/01/18 13:11, Maxim Arsentev wrote:
Dear QE users,
When I run my input with "space_group" variable activated, I got whis
error:
Error in routine read_namelists (5010):
reading namelist system
--
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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--
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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