[CP2K-user] [CP2K:19856] About the Dirichlet boundary

Lakshmi Anil lakshmianil967 at gmail.com
Wed Jan 31 02:41:28 UTC 2024


Dear All,
I am new to CP2K. I was trying to give an electric field to my Ru metal 
surface(144 atoms)with adsorbed nitrogen. For applying the electric field, 
I used an Implicit Poisson solver and Dirichlet boundary condition are 
used. Unfortunately, I got an error that the Dirichlet extents are outside 
the simulation cell even though I gave the same simulation cell dimension. 
Then, I reduced it to half to check whether it works, but it again gave me 
the same error. Could anyone please help me with that? I am attaching the 
input file as well as the output file for the reference.

Thanks,
Lakshmi.

-- 
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/2b8b549e-a9a9-4344-b4d7-dfe782b23b94n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240130/2c42e2f9/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ru_adsorption_center.inp
Type: chemical/x-gamess-input
Size: 3185 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240130/2c42e2f9/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ru_center.cif
Type: chemical/x-cif
Size: 4673 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240130/2c42e2f9/attachment-0001.cif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ru_adsorption_gamma_ef.out
Type: application/octet-stream
Size: 617886 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240130/2c42e2f9/attachment-0001.obj>


More information about the CP2K-user mailing list