Concern with RESTART and GEO_OPT

[Oliver]

Hi cp2k users,

I would like to address a concern which i came through recently when my cp2k program crashed for some reason. I'm doing a geometry optimization on an atomic system with the Gradient Conjugate option (CG) and default values for CG keywords. While restarting the program, i discovered that the two "new" first iterations were done with the Steepest Descent method (SD) and that the third one was using CG method. Unfortunately, the System's energy jumps a bit from the last value calculated before cp2k crashed while using CG during this iteration. As a consequence, the atomic configuration is blurred and it seems that the optimization process couldn't return anymore to the optimization path found before the crash. 

I tried to play with keywords Max_Steep_Steps and Restart_Limit, but nothing changes.

Does anyone could give me some advice on how to force cp2k to only use CG for the "new" iterations when restarting the program.

Thanks in advance for the help.

Oliver

[Sam Broderick]

Hi Oliver

Can't really help other than to say I have observed this as well.

Kind Regards

Sam

[Marcella Iannuzzi]

Dear Oliver, 

My suggestion is to use BFGS in place of CG

Regards

 Marcella

[Oliver]

Thank you very much for the answers. I will try the BFGS.

PS: I hope not to have to deal anymore with electric cutoff in the near future...

Oliver