[CP2K:1431] Re: Copper pseudopotential

Laino Teodoro teodor... at gmail.com
Fri Oct 10 08:35:10 UTC 2008

first let's say that of course the usage of a basis set consistent  
with the exchange and pseudo would make
you sleep better. Anyway the difference in using a basis set  
optimized for a specific functional with a different
one, most of the time, does not affect sensibly the calculation (at  
least in the cases I've seen so far).

Of course you can always decide to go for creating your own basis  
set.  In this case please browse this group.
There are few entries from Matthias and Matt that give a quite  
extensive explanation on how to do that.


On 10 Oct 2008, at 10:22, Francesco wrote:

> and what about basis set?
> I mean, could I use a xc functional i.e. blyp, a pseudopotential ,made
> up for blyp and a basis set optimized for pade?
> Thanks for the really fast reply
> Francesco
> On Oct 10, 10:19 am, Laino Teodoro <teodor... at gmail.com> wrote:
>> Ciao Francesco,
>> have a look at the page of Paolo Giannozzi:
>> http://www.fisica.uniud.it/~giannozz/software.html
>> you will find  a fully detailed explanation on how to do pseudo-
>> potentials.
>> Anyway... there are few for coppers (of course I would test them
>> carefully before
>> using for production) in tests/QS/POTENTIAL.
>> Teo
>> On 10 Oct 2008, at 10:15, Francesco wrote:
>>>  Hi to all,
>>> I am studying a system with copper, and I'm searching for a
>>> pseudopotential
>>>  apart of PADE (i.e. BLYP or PBE). Has anyone done it or, there's a
>>> recipe to try to make
>>> it  myself ?
>>>  Thanks in advance,
>>>  Francesco
> >

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