[CP2K:10621] doping problem in a system

[Krack Matthias (PSI)]

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
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