[CP2K:10621] doping problem in a system

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


Hi

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.

Matthias

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.html>


More information about the CP2K-user mailing list