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

[Dobromir A Kalchevski]

Hello, 

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,
Dobromir

  

-- 
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/ee0faee6-2381-4cd3-a121-a1b3583389e5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230824/cb6d12e1/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input_MM
Type: application/octet-stream
Size: 3991 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230824/cb6d12e1/attachment.obj>