The ABINIT Users Mailing List ( CLOSED )

[Alain Jacques <ajs.jacques@gmail.com>]

There is a mess for the PAW data on www.abinit.org; look on
wwwold.abinit.org for working links.

I checked the PAW data for Ca, both LDA and GGA. They work as advertised
- provide the convergence graphs for ccp fm3m Ca crystal - with the
following atompaw input file ...

Ca 20
GGA-PBE loggrid 2001
4 3 3 0 0 0
3 2 0
0 0 0
c
c
v
v
c
v
v
2
1.9
n
y
2
n
n
Vanderbilt
3 0
1.9
1.9
1.9
1.9
1.9
0

I work with a logarithmic radial grid. Change GGA-PBE with LDA-PW if you
need it.
If you still have discrepancies please specify
atompaw/atompaw2abinit/abinit versions and show us your abinit input file.

Kind regards,

Alain

 
hichem.bouderba@gmail.com wrote:
> hello everybody,
> there is a Calcium LDA PAW in the abinit package generated with atompaw but 
> I 
> don't found the input file used to generete it. there is an input file on 
> the
> atompaw web site but it doesn't seem to be the good one : it doesn't give 
> the
> same results (ex: optimized cell parameter), unless I missed something when
> generating the dataset.
> thanks.
>