[CP2K-user] computation does not yet treat fractional occupied orbitals

yulei wang mada... at gmail.com
Tue Sep 15 16:09:18 UTC 2020

Dear Marcella,


Thanks for your reply. I am studying the adsorption of nitrogen molecule on 
Ru surface.

 So, under these circumstances should I add SMEAR or not? And if I should, 
how can I setting FIXED_MAGNETIC_MOMENT in the case of Involving two 
different kinds of atoms?


Best Regards,


在2020年9月15日星期二 UTC+8 下午7:07:26<Marcella Iannuzzi> 写道:

> Dear Wang
> you can fix the number of electrons per spin channel when using smearing 
> by activating the keyword
> <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html#FIXED_MAGNETIC_MOMENT>
> in the section SMEAR. 
> Whether for metallic systems this physically makes sense is to be 
> demonstrated. 
> The states around the Fermi energy of metallic systems would anyway show 
> fractional occupation, which prevents the S**2 computation
> If your system is not metallic, do not use SMAER. 
> Kind regards,
> Marcella
> On Tuesday, September 15, 2020 at 9:57:56 AM UTC+2 ma... at gmail.com 
> wrote:
>> Hi, 
>> I want to ask whether MUTIPLICITY can be used with SMEAR? When I use 
>> them together, the WARNING appears as ‘WARNING: S**2 computation does not 
>> yet treat fractional occupied orbitals’. Can anyone give me some 
>> suggestions to deal with it. And here are my input file and out file. 
>> Thanks very much.
>> Best Regards,
>> Wang
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