[CP2K:1090] Calculations on non-orthorhombic cells

Teodoro Laino teodor... at gmail.com
Thu Jun 5 11:21:58 CEST 2008


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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