[CP2K-user] [CP2K:18831] Convergence problem

Diego López diegolopal at gmail.com
Tue May 23 09:34:17 UTC 2023

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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