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

Marcella Iannuzzi marci... at gmail.com
Fri Sep 18 10:39:30 UTC 2020

Dear Wang,

yes, you should use smearing. 
The multiplicity is a global property and it is not assigned per atom or 
per kind. 
Anyway, I would first converge the electronic structure without imposing 
In principle the resulting electronic distribution should correspond to the 
DFT minimum energy. 
Kind regards

On Tuesday, September 15, 2020 at 6:09:18 PM UTC+2 ma... at gmail.com wrote:

> 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,
> Wang
> 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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