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

[Diego López]

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.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/9653b5eb-2c21-485d-ac8c-21ca5fe1b14en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230523/8a6dd117/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ttf.rlb.inp
Type: chemical/x-gamess-input
Size: 2061 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230523/8a6dd117/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ttf.rlb.out
Type: application/octet-stream
Size: 838392 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230523/8a6dd117/attachment-0001.obj>