Parameter choice for GAPW

[Marcella Iannuzzi]

Hi Ali,

Yes you can use pseudo potentials also with GAPW, and you can mix species 
with pseudo potentials and species all electrons.
Obviously, the PP species must have a basis sets optimised for PP 
calculations.
These most probably contain functions with relatively small exponents, 
which means that most of them are going to contribute only to the soft 
charge density.
The partitioning in soft and hard terms is carried out in exactly the same 
manner as for a full all electron calculation. 
Since it is still a GAPW calculation, all GAPW parameters are still needed. 
Cheers
Marcella
 

On Saturday, June 21, 2014 1:23:47 PM UTC+2, Ali Akbari wrote:
>
> Hi,
>
> I appreciate if someone tells me is it possible to use pseudo potential 
> with GAPW
> treatment? I was reading the following discussion to find the necessary 
> parameters: 
> https://groups.google.com/forum/#!msg/cp2k/RUFQScjSDn0/At_pJzz49_oJ
>
> What changes if I have a mixture of pseudo potential for some atoms and all
> electron for others? e.g. Do I still need to choose the  HARD_EXP_RADIUS
> such that there is no overlap between a pseudo atom and all electron atom?
>
> Many thanks and cheers,
> Ali
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140623/de03af1e/attachment.htm>