[CP2K:2114] Re: Inconsistency in molecular dipole calculation

Teodoro Laino teodor... at gmail.com
Fri Jun 5 19:12:11 CEST 2009


Daniele,

et voila'... bug fixed (just upgrade from the CVS and recompile).
As a record: there was indeed a bug in the localization of the wannier 
centers for non-orthorombic cells.

Teo

Daniele Passerone wrote:
> Just for the sake of completeness:
>
> exactly the same input file as before, but with the following cell:
>
>     A  24.22 13.43   00
>     B  0.0  25.80  0.0
>     C  0.0  00.00  30.0
>
>
> gives rise to the following DIPOLE
>
> MOLECULAR=TOTAL
>
>  17.948087   -2.330780    0.923091
>
>
> So we have a problem with non-orthorombic cells
>
>
> On 5 Giu, 15:58, Daniele Passerone <dpass... at gmail.com> wrote:
>   
>> On 5 Giu, 14:08, Teodoro Laino <teodor... at gmail.com> wrote:
>>
>>     
>>> The way it is computed is similar to TOTAL_DIPOLE. This means that you
>>> should get big problems as well
>>> with the TOTAL_DIPOLE..
>>>       
>>> There could be a bug somewhere both in TOTAL_DIPOLE and
>>> MOLECULAR_DIPOLES for non-orthorombic cells..
>>> Is this the case?
>>>       
>> Exactly.
>>     
> >
>   




More information about the CP2K-user mailing list