[Wien] inorb file with multiplicity

[tran at theochem.tuwien.ac.at]

a) is correct

On Thursday 2019-01-17 11:17, Gary Amini wrote:

>Date: Thu, 17 Jan 2019 11:17:12
>From: Gary Amini <aminigary 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] inorb file with multiplicity
>
>Dear all,
>
>Hi!
>
>We want to use DFT+U for a system of 6 atoms, but only apply U to two. These are equivalent, so in the struct file we have
>
>ATOM  -1: X=0.25000000 Y=0.75000000 Z=0.11574000
>          MULT= 2          ISPLIT= 8
>             -1: X=0.75000000 Y=0.25000000 Z=0.88426000
>
>for the correlated atoms.
>Should the inorb file then be set up for 1 or 2 atoms when they have the same index?
>I.e.,
>
>a)
>  1 1 2                          iatom nlorb, lorb
>
>OR
>
>b)
>  1 1 2                          iatom nlorb, lorb
>  2 1 2                          iatom nlorb, lorb
>
>
>Which is correct?
>
>Best,
>Gary
>
>