[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








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