[Wien] LDA+U and forces
Cosima Schuster
cosima.schuster at physik.uni-augsburg.de
Tue Mar 18 13:30:42 CET 2008
Dear WIEN developers,
a colleague told me that he heard about
that a new wien version allows to calculate forces
using a LDA+U potential.
As I am interested in optimizing a layered nickelate structure,
where the use of LDA+U is suggested, I am interested in optimizing the
structure within LDA+U.
However, on the webpage "Known limitations and bugs" I find the (old)
statement: "In LDA-U calculations forces are not yet implemented" and on
the list of Update-infos I also cannot find a hint regarding
calculation of forces within LDA+U.
So, is this an unfounded rumour or am I not able to read the UG?
Best regards
Cosima Schuster
More information about the Wien
mailing list