[Wien] LDA+U approach

[tran at theochem.tuwien.ac.at]

Hi,

The method used in Dudarev's paper is the rotationally
invariant version of 1993 Anisimov's method. It corresponds to
nsic=1 in case.inorb.

FT

On Saturday 2017-06-10 07:29, Bramhachari Khamari wrote:

>Date: Sat, 10 Jun 2017 07:29:07
>From: Bramhachari Khamari <bramhachari.khamari at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] LDA+U approach
>
>Dear Peter Blaha,
>                         In WIEN2k manual it is mentioned that LDA+U(SIC)
>method uses Anisimov approach (PRB 48, 16929 (1993)). But, in SRC_orb
>folder, there are different versions of vldau.f files. Does WIEN2k14.2 use
>Dudarev LDA+U approach (PRB 57,1505 (1998)) in stead of Anisimov approach.
>              
>Regards,
>Bramhachari Khamari
>
>
>