[CP2K:1581] Re: Isotopic dilution study

[Laino Teodoro]

here's the way to fix this problem:

&KI ND D
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q1
       MASS 2.0
       ELEMENT H
&END KIND

teo

On 28 Nov 2008, at 21:43, Eric Shamay wrote:

>
> Here's the error I receive when trying the following:
>
>  ***  Unknown element for KIND <D>. This problem can be fixed
> specifying  ***
>  *** properly elements in PDB or specifying a KIND section or getting
> in  ***
>  *** touch with one of  the
> developers!                                   ***
>
>
> My KIND section is as follows:
>
>     &KIND H
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &KIND D
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q1
>       MASS 2.0
>     &END KIND
>     &KIND O
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>     &KIND N
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-BLYP-q5
>     &END KIND
>
>
> It's the error I received when trying that out before, but forgot what
> the problem was. Any insight on this?
>
> ~Eric
>
>
>
> On Nov 21, 2:52 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>> Ciao Erick,
>>
>> sure it is possible. Please, follow this pseudo-input..
>>
>> &COORD
>>    D  x y z
>>    D  x y z
>>    O  x y z
>>    H x y z
>>    H x y z
>>    O x y z
>> &END
>>
>> &KIND H
>>     BASIS_SET ..
>>     POTENTIAL ..
>> &END
>>
>> &KIND D
>>     BASIS_SET ..
>>     POTENTIAL ..
>>     MASS 2.0
>> &END
>>
>> ...etc..
>>
>> ciao,
>> Teo
>>
>> On 21 Nov 2008, at 23:46, Eric Shamay wrote:
>>
>>> Does anyone know of how I would specify this in my input file for
>>> cp2k? Is this possible to do?
> >