Convergence problem - Single metal atom
CP2K user
amin.jaf... at gmail.com
Wed Sep 20 17:05:32 UTC 2017
Dear All,
I have a problem with convergence of my calculation for single atom of
transition metals (e.g Ni, Fe, Ti,...). I've employed both Diagonalization
& OT, but in both cases it's very difficult to get the converged results.
I've attached my input files. Could anyone tell me is there anything wrong
with them? Do I need to correct something? Thank you in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170920/4df1afed/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ni-Diagonalization.inp
Type: chemical/x-gamess-input
Size: 2097 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170920/4df1afed/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ni-OT.inp
Type: chemical/x-gamess-input
Size: 2082 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170920/4df1afed/attachment-0001.inp>
More information about the CP2K-user
mailing list