Optimizing Nickel Cluster

Natalie Austin natalie... at gmail.com
Tue Sep 1 17:14:32 UTC 2015


Hello,

I'm fairly new to cp2k. I've been attempting to study a Nickel (and copper) 
cluster on a ZnO support.
So far using I've been able to converge the Copper cluster (~3 hrs) and the 
Cu on the ZnO support (~20hrs) using the input files below. However, I'm 
having an issue with the Nickel cluster. 
Initially I used the same input as with the copper cluster except I changed 
the basis, pseudopotentials.
I've also I tried increasing the i) cutoff ,  ii) adding spin polarization 
with UKS  and iii) UKS and changing the multiplicity.
However, the calculation runs for over 24 hours in each case and only 
performs 0-2 optimization steps. I just want to know if this is normal for 
a nickel system? and if there is anything else I could try to obtain 
convergence. 

Thanks,

Natalie


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150901/f34ac89d/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cu55_on_1010.inp
Type: chemical/x-gamess-input
Size: 1437 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150901/f34ac89d/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cu55.inp
Type: chemical/x-gamess-input
Size: 1116 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150901/f34ac89d/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ni55.inp
Type: chemical/x-gamess-input
Size: 1102 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150901/f34ac89d/attachment-0002.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ni55_uks.inp
Type: chemical/x-gamess-input
Size: 1123 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150901/f34ac89d/attachment-0003.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ni55_uks_3.inp
Type: chemical/x-gamess-input
Size: 1142 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150901/f34ac89d/attachment-0004.inp>


More information about the CP2K-user mailing list