[CP2K:1090] Calculations on non-orthorhombic cells

[Emile Maras]

Hello 
I would like to know if this statement is still true in cp2k :
 decouplings are not implemented for non-orthorombic cells..

So is it possible to do calculations for non-orthorhombic cells with 
periodic boundary condition in only 2 directions

Thank you

Emile
Le jeudi 5 juin 2008 12:21:58 UTC+3, Teo a écrit :
>
> Dear Raja,
>
> On 5 Jun 2008, at 11:20, Raja wrote:
>
> I have tried to give the hexagonal lattice as A,B,C values but am
>
> getting an error " Not ortho and not periodic". I would appriciate any
>
> help in this regard also if you have a sample input file that would be
>
> great.
>
>
> that's exactly the point.. decouplings are not implemented for 
> non-orthorombic cells..
> You can still use non-orthorombic cells for fully periodic calculations.
>
> Cheers
> Teo
>
>
Le jeudi 5 juin 2008 12:21:58 UTC+3, Teo a écrit :
>
> Dear Raja,
>
> On 5 Jun 2008, at 11:20, Raja wrote:
>
> I have tried to give the hexagonal lattice as A,B,C values but am
>
> getting an error " Not ortho and not periodic". I would appriciate any
>
> help in this regard also if you have a sample input file that would be
>
> great.
>
>
> that's exactly the point.. decouplings are not implemented for 
> non-orthorombic cells..
> You can still use non-orthorombic cells for fully periodic calculations.
>
> Cheers
> Teo
>
>
Le jeudi 5 juin 2008 12:21:58 UTC+3, Teo a écrit :
>
> Dear Raja,
>
> On 5 Jun 2008, at 11:20, Raja wrote:
>
> I have tried to give the hexagonal lattice as A,B,C values but am
>
> getting an error " Not ortho and not periodic". I would appriciate any
>
> help in this regard also if you have a sample input file that would be
>
> great.
>
>
> that's exactly the point.. decouplings are not implemented for 
> non-orthorombic cells..
> You can still use non-orthorombic cells for fully periodic calculations.
>
> Cheers
> Teo
>
>
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