Dear Maxim,
the option to enter the coordinates using the space group and Wyckoff
positions
was introduced in version 5.1.1 - so, you either need to update QE or
use a different
format for your coordinates input.
Regards
Thomas
On 11/01/18 14:49, Максим Арсентьев wrote:
Dear Thomas,
Thank you for the response, my version is PWSCF v.5.0.2 (svn rev. 9656).
I changed Wyckoff position into "4a" and celldm as you said, but still
the same problem(
--
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]
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
