[Wien] Step for GGA+U calculations
trang_nt at vnu.edu.vn
Tue Dec 20 06:17:25 CET 2011
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
-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
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
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