[CP2K-user] [CP2K:19209] Minima hopping problems

Dobromir A Kalchevski dobromirak at gmail.com
Thu Aug 24 21:11:38 UTC 2023


I am new to minima hopping and I have a few questions. I already tried 
google and this forum, but nothing helped.

I tried with FORCE_EVAL > METHOD > FIST but all I get is an astronomical 
Worker's / MD temperature in the output and an exploded system in the 
name-progress.xyz file. I am attaching the input file for MM as "input_MM".

I tried the settings from the following 
conversation: https://groups.google.com/g/cp2k/c/F61lhjArGio/m/o9Q5kJaSLAAJ
and from the following 
web-site: https://yaoyi92.github.io/doing-global-optimization-with-minima-hopping-algorithm-with-cp2k.html
and the result is always the same.

Also I can see only 3 output files: the standard output, the 
name-progress.xyz with a single structure in it and the name.comlog file 
with some kind of raw internat data passing messages from cp2k. During the 
run the algorithm stated that 6 different minima were found, yet the .xyz 
file has only one ? How am I supposed to view structures and their energies 
from the output in came my system stop exploding ?

Is it possible to use another FORCE_EVAL > METHOD and not FIST ? I searched 
the manual but DFTB and XTB were not mentioned. They exist as options for 
FORCE_EVAL > QS > DFT > QS but not as options for FORCE_EVAL > METHOD.

I also tried to change the ENSEMBLE from NVE to NVT and defined a 
thermostat and TEMPERATURE + TEMP_TOL and nothing worked - the temperature 
still goes astronomical.

Can someone please send me a working FIST or DFT tight binding (or even 
PBE) file for minima hopping ? Or make an exercise / tutorial about it 
(with some realistic values for the keywords) ?

Best Regards,


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