[CP2K-user] Geometry and cell optimization

[Nicholas Winner]

If you want to relax the lattice and the internal coordinates, you want to 
use RUN_TYPE CELL_OPT. Without any other modifications, this is equivalent 
to ISIF 3 in VASP. GEO_OPT would be equivalent to ISIF 0-2. ENERGY is a 
static calculation, which is equivalent to VASP running with NSW 0.

On Sunday, May 3, 2020 at 11:22:15 PM UTC-7, Dongliang Wu wrote:
>
> Hi everyone,
>
> I came from VASP and I'm new to CP2K. I want to do cell relaxation and 
> geometry optimization. In one of the examples on website, the runtype is 
> set to Energy, and there are keywords of GEO_OPT and CELL_OPT. But does the 
> output give me the geometry and coordinates of my system or just the 
> energy? Im' not sure how to get the relaxed lattice parameter.
>
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