[CP2K:1404] Re: Core level shift

[carlo antonio pignedoli]

Marcella, this is perfect
Thanks a lot

Carlo

On Mon, Oct 6, 2008 at 2:07 PM, marci <marcella.ia... at psi.ch> wrote:
>
> You can find some test-inputs for the CO molecule among the regtests,
> have a look in  tests/QS/regtest-gapw-3/ or tests/QS/regtest-gapw-4/
> Otherwise, I have just uploaded here an input file similar to those I
> used for hexagonal ice : ice_hh.inp
>
> Hope this helps
> Marcella
>
> On Oct 6, 12:05 pm, "carlo antonio pignedoli" <c.pig... at gmail.com>
> wrote:
>> Mmmh in this case I will have a look on a GAPW one.
>>
>> Could you please give me one?
>>
>> Thanks a lot Marcella,
>> Ciao
>>
>> Carlo
>>
>> On Mon, Oct 6, 2008 at 12:01 PM, Marcella Iannuzzi
>>
>> <marcella.ia... at psi.ch> wrote:
>>
>> > Dear Carlo,
>>
>> > I have many examples of input-files to simulate core level spectroscopy
>> > with GAPW and using all-electron calculations.
>> > Core level spectroscopy done within the pseudo-potential approximation
>> > is not implemented in
>> > CP2K.
>> > ciao
>> > Marcella
>>
>> > On 6 Oct 2008, at 11:53, c.pignedoli wrote:
>>
>> >> Dear all,
>> >> does anybody have an input example  to compute core level shifts in
>> >> GPW?
>>
>> >> Thanks in advance,
>>
>> >> Carlo
> >
>