LDA+U

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
windiks
Newbie
Newbie
Posts: 7
Joined: Tue Feb 01, 2005 9:07 pm
Location: Switzerland
Contact:

LDA+U

#1 Post by windiks » Tue Feb 01, 2005 9:34 pm

Dear all,

a general question regarding the implementation of L(S)DA+U in VASP 4.6:

On one hand I would like to perform LSDA+U calculations, i.e. spin-polarized LDA combined with the Hubbard U to localize f-electrons. I guess the correct options are either LDAUTYPE = 1 or 2 used together with ISPIN = 2.
On the other hand I am just interested to localize f-electron on the corresponding atoms and do not want care about magnetism. Doing that, I guess, the combination ISPIN = 1 and LDAUTYPE =4 (LSDA exchange splitting) is the proper choice. However, the latter combination does not work. The calculations just stops before the first SCF iteration would start.

When I use the options ISPIN = 1 and LDAUTYPE=2 together the calculations do not stop.BUT does the latter make really sense???

Thank you for your help.

Rene Windiks

rwindiks@materialsdesign.com
Last edited by windiks on Tue Feb 01, 2005 9:34 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

LDA+U

#2 Post by admin » Thu Apr 28, 2005 1:57 pm

The implemented concept of LDA+U (see references in the VASP online
manual) is based on spin-polarization, therefore ISPIN=2 has to be set
Last edited by admin on Thu Apr 28, 2005 1:57 pm, edited 1 time in total.

Post Reply