[CP2K-user] [CP2K:17001] 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

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