[CP2K-user] [CP2K:19623] CELL_OPT with MD

[Simone Ritarossi]

Dear users,

I have a problem with the use of CELL_OPT at temperatures other than 0K. 
Following CP2K's guide (I could not find any discussions on the subject on 
the web), I understood that I have to 1) set the RUN_TYPE CELL_OPT, 2) 
define TYPE MD in the CELL_OPT section and 3) define an MD section.  In the 
guide it says " * Two possible schemes are available: (1) Zero temperature 
optimization; (2) Finite temperature optimization*  ". 
However, I do not get the optimisation. .
I attach here the input and output files. I cannot understand the error in 
the output (I cannot find anything similar on the web): the abort message 
is " CPASSERT failed -  motion/gopt_f77_methods.F:307"


Thank you for your time!


Simone Ritarossi

-- 
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/d91197c6-eed8-4762-82ea-64670268912an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231204/f5074bae/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: job.err
Type: application/octet-stream
Size: 586 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231204/f5074bae/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PCH_GST_TiTe2_CELL_OPT_MD-MD-1.out
Type: application/octet-stream
Size: 18952 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231204/f5074bae/attachment-0005.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PCH_GST_TiTe2_CELL_OPT_MD.inp
Type: chemical/x-gamess-input
Size: 48632 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231204/f5074bae/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PCH_GST_TiTe2_CELL_OPT_MD.out
Type: application/octet-stream
Size: 602547 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231204/f5074bae/attachment-0006.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PCH_GST_TiTe2_CELL_OPT_MD-MD-0.out
Type: application/octet-stream
Size: 3576812 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231204/f5074bae/attachment-0007.obj>