The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

For your system you will need to get or make PAW data sets with radii
small enough that they do not overlap. this radius is different in
different systems, that's why there is no "one-size-fits-all" PAW set
for a given atom.

On 5/17/09, Quan Phung Manh <manhquank9@gmail.com> wrote:
> Sorry. This is the waring (overlap ratio of  7.04 %)
>  chkpawovlp : WARNING -
>   PAW SPHERES ARE OVERLAPPING !
>    Distance between atoms   1 and   5 is  :   2.09715
>    PAW radius of the sphere around atom   1 is:   1.55500
>    PAW radius of the sphere around atom   5 is:   0.90083
>    This leads to a (voluminal) overlap ratio of  7.04 %
>
>   COMPENSATION DENSITIES ARE OVERLAPPING !!!!
>    Distance between atoms   1 and   5 is  :   2.09715
>    Compensation radius around atom   1 is:   1.55500
>    Compensation radius around atom   5 is:   0.90083
>    This leads to a (voluminal) overlap ratio of  7.04 %
>   THIS IS DANGEROUS !, as PAW formalism assume non-overapping compensation
> densities.
>
>   => Note that other spheres are overlapping !
>
>        Overlap ratio seems to be acceptable (less than value
>        of "pawovlp" input parameter): execution will continue.
>        But be aware that results might be approximate,
>        and even inaccurate (depending on your physical system) !
>


-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca