N2_cell_optimization

[sumit agrawal]

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?

 

[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

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