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: [email protected]
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