[CP2K-user] [CP2K:20733] Adsorption of organic molecules on metal surface

[Hanaa Sari]

Dear All,
I am a new user of CP2K. 
I am trying to study the adsorption of organic molecules on metal surface. 
When I run the input file (in attachment) to optimize the molecule  I  have 
this message:

invoking MPI_ABORT causes Open MPI to kill
 all MPI processes.

   - You may or may not see output from other processes, depending on
   exactly when Open MPI kills them
   - In the other side I try to optimize  Ni(111) bulk and  slab consisiting
    layers 
   - and the only calculation that converge is that of the elementary cell 
   . As soon as I increase  the number of atoms the calculation do not 
   converge.
    Could someone provide an example input file?  knowing that I am using 
   the version cp2k 2024.1
   
   Thank you.
   - 
   

-- 
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/29df6ea1-a061-4ee5-af17-aa4cd407dee0n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240930/82c56e16/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: molecule.input
Type: application/octet-stream
Size: 1615 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240930/82c56e16/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Nibulk.inp
Type: chemical/x-gamess-input
Size: 1902 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240930/82c56e16/attachment.inp>