Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)

[David Z.]

Dear all, 

I'm having the same problem as Jean Marie.  I found this bug in version 
2.5.1 also, and in version 2.7 the bug still persists. It seems that the 
Dimer Method does not constraint the atoms you listed in the CONSTRAINT 
section. Furthermore, the molecules burst at some point, but I do not know 
if it is a consequence of this bug or it is a different bug. 

I upload the input files and the *pos.xyz file, whit the history of the 
optimization. I asked for the two bottom layers to be fixed, but clearly 
they aren't.

Cheers, 
David.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151210/9455fea5/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: DimerMethod_bug.tar.gz
Type: application/octet-stream
Size: 199556 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151210/9455fea5/attachment.obj>