[CP2K:10621] doping problem in a system

Krack Matthias (PSI) matthia... at psi.ch
Mon Aug 13 11:18:25 UTC 2018


Substituting a Zn with a Cu atom results in an odd number of electron in total which would require a spin-polarised setup. i.e. LSD (UKS) instead of the default RKS. A substitution using S does not have that effect (even number of electrons). Maybe that is the cause of your problem.


From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of celio angel
Sent: 13 August 2018 12:08
To: cp2k
Subject: [CP2K:10621] doping problem in a system

Hello all the users of cp2k, I have a problem when I substitute a Copper atom in the ZnO system, the input file can not be compiled but when I substitute by another sulfide atom the calculation works correctly in the same file. can you help me to find the solution. i have attached the input file.
 best reggard
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+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com>.
To post to this group, send email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
Visit this group at https://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180813/df9ce296/attachment.htm>

More information about the CP2K-user mailing list