Hello,
Is the occupation matrix control scheme [1], intended to improve convergence under multiple local minima, already implemented in VASP 5.2 or 5.3? And if so, how to select it in the calculations?
Thank you.
[1] B. Dorado et al., Phys. Rev. B 79, 235125 (2009)
OMC scheme for LDA+U
Moderators: Global Moderator, Moderator
-
vasp5
OMC scheme for LDA+U
Last edited by vasp5 on Fri Oct 05, 2012 5:30 pm, edited 1 time in total.
-
boris
- Full Member
- Posts: 106
- Joined: Wed Jan 16, 2008 1:27 pm
- License Nr.: 567
- Location: France
OMC scheme for LDA+U
Hi
Unfortunately it is not implemented and I'm not sure it will ever be.
Contact me if you're interested in using it with vasp 5.2: boris . dorado [at] cea . fr
Cheers
Unfortunately it is not implemented and I'm not sure it will ever be.
Contact me if you're interested in using it with vasp 5.2: boris . dorado [at] cea . fr
Cheers
Last edited by boris on Tue Oct 09, 2012 1:18 pm, edited 1 time in total.