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

[Marcella Iannuzzi]

Dear Wang

you can fix the number of electrons per spin channel when using smearing by 
activating the keyword
FIXED_MAGNETIC_MOMENT 
<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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