[CP2K-user] [CP2K:19069] Ehrenfest dynamics, inconsistent results from versions 9.1 and 2023.1

[Natalia K]

Dear community,

I am performing test calculations for a system of 2 silver atoms under an 
external field. Using the same input files (attached), I get completely 
different energies from the two versions of the code (see images attached). 
The results from cp2k-9.1 look correct to me. Is this the code problem or 
should I modify the input file? It seems consistent when compared to the 
files from the /tests/regtests.. files. 

P.S. the xyz file is obtained from the geometry optimization with the 
version 9.1, but I wouldn't think this is the problem.

-- 
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/00fc2bad-5c00-450b-b5c5-055b277a7350n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/4a0a16f8/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Etot.png
Type: image/png
Size: 21730 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/4a0a16f8/attachment-0003.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ekin.png
Type: image/png
Size: 23978 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/4a0a16f8/attachment-0004.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ag2-EMD-efield.inp
Type: chemical/x-gamess-input
Size: 4065 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/4a0a16f8/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ag2-relaxed-SR-xc_grid.xyz
Type: chemical/x-xyz
Size: 179 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/4a0a16f8/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Epot.png
Type: image/png
Size: 21951 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230706/4a0a16f8/attachment-0005.png>