[CP2K-user] [CP2K:18832] Re: Convergence problem

Marcella Iannuzzi marci.akira at gmail.com
Tue May 23 09:54:10 UTC 2023


The SZV basis sets are rather poor.
Use the same EPS_SCF for inner and outer SCF loop
Set smaller MAX_SCF for the inner SCF loop (20/30), such that the 
preconditioner can be properly re-initialized
Use the default value for EPS_DEFAULT 
Remove the section on mixing, it is not used when OT runs


On Tuesday, May 23, 2023 at 11:34:18 AM UTC+2 Diego López wrote:

> Hello everyone! I am kind of new in CP2K code and I need 
> some recommendations to improve my calculations. I am trying to use the 
> Quickstep method (GPW) implemented in cp2k to optimize a system formed by 
> an organic molecule deposited on top of a 2D magnetic semiconductor. I 
> tried with this setup (see input and output attatched) and the result 
> slowly converges (1.0E-5 SCF accuracy) in 700 steps and in some cycles of 
> optimization it does not converges in this amount of cycles. I read in the 
> Prof. Jürg Hutter lessons that for a semiconductor system the OT method is 
> efficient, but I do not know if I am configurating it properly.
> Which parameters could I add/remove? Should I move to GAPW method? Thanks 
> in advanced.

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