[CP2K-user] [CP2K:16142] N2_cell_optimization

[Fabian Ducry]

Hi,

set MAX_SCF 20 and OUTER_SCF%MAX_SCF 5. MAX_SCF should usually not be 
larger than 20 or 30 for OT. Also make sure that EPS_SCF is the same as 
OUTER_SCF%EPS_SCF. With these settings the scf should converge quickly.

Why do you have PERIODIC NONE? With this setting you have a cluster and 
not a crystal, is this intentional? If so, why do you perform a cell 
optimization?

Cheers,

Fabian

On 29.10.2021 13:05, sumit agrawal wrote:
> Hii,
>
> I am trying to optimize the n2 lattice in cp2k using the GAPW method. 
> My outer SCF steps are 20 and max scf iteration is 400. Now my 
> calculation is in step 20 and it doesn't seem to converge yet. Should 
> I increase both the values or Is there any issue in my input file?  I 
> have attached the input and output files.
>
> Can anybody suggest how I can resolve this?
>
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