[Wien] Step for GGA+U calculations

[Nguyen Trang]

Hi,

LDA+U is one of orbital dependent methods. So to run a LDA+U calculation,
firstly you must create input files for the orbital dependence potentials.
The templates for these files are *case.indm* and *case.inorb* within the *
SRC_templates* directory of the wien2k package. Once you have these files
in your current directory (modify them as you want), use the command
"*runsp_lapw
-orb*" to launch yỏu LDA+U calculation. Note, you must run spin-polarized
calculation in order to use orbital potential.

More detail instructions and explanations can be found in the "userguide"
handbook for wien2k which can be downloaded from
http://www.wien2k.at/reg_user/textbooks/

Cheers!


2011/12/20 Bakhtiar ul Haq <bakhtiarjadoon at gmail.com>

> Hi Dear wien users,
> Can anyone tell me the steps to be carried out for GGA+U method. I can
> carry out calculations using at LDA and GGA level only.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111220/383e86bb/attachment.htm>