[Wien] DIPAN input file

[Luiz G. Ferreira]

Dear all:
I would be honored to obtain a comment from you before sending to a journal.
LGF (guima00 at gmail.com)

arXiv:1409.3075
From: Luiz Ferreira <guima00 at gmail.com>
Date: Wed, 10 Sep 2014 14:09:33 GMT   (504kb,D)
http://arxiv.org/abs/1409.3075

Title: Some surprising results of the Kohn-Sham Density Functional
Authors: L. G. Ferreira, M. Marques, L. K. Teles, R.R. Pel\'a
Categories: cond-mat.mtrl-sci
ABSTRACT:
  For some insulators we present a procedure to determine an electronic
density
leading to a lower energy than that of the Kohn-Sham ground state.

2014-09-15 8:51 GMT-03:00 Marcus Ekholm <marekh at ifm.liu.se>:

> Dear Wien2k experts,
>
> I am trying to calculate the lattice hyperfine field using DIPAN for NiO.
> I have done LSDA+U+SO calculations for layered 1k AFM-order in [1 1 1]
> direction (with respect to a" cubic NaCl lattice")
>
> My struct file is as follows:
>
> ########
> NiO_AFII                                 s-o calc. M||  0.00  0.00  1.00
> R                            3 (166
>              RELA
>   5.572116  5.572116 27.297681 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> Ni1        NPT=  781  R0=.000050000 RMT=   1.78000   Z:  28.00000
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
>           MULT= 1          ISPLIT= 8
> Ni2        NPT=  781  R0=.000050000 RMT=   1.78000   Z:  28.00000
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM  -3: X=0.25000000 Y=0.25000000 Z=0.25000000
>           MULT= 2          ISPLIT= 8
>       -3: X=0.75000000 Y=0.75000000 Z=0.75000000
> O          NPT=  781  R0=.000100000 RMT=   1.53000   Z:   8.00000
> ########
>
> So is the following the right input for DIPAN?
>
> 160. 0             r_max (needs to be converged)
> 1.70387           magnetic moment of Ni1
> -1.70387          magnetic moment of Ni2
>  0.000             magnetic moment of O
> 244.66702       volume of cell
> 2                      2 mag directions (AFM)
> 0 0 1
> 0 0 -1
>
>
> Best regards,
> Marc
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