[CP2K-user] computation does not yet treat fractional occupied orbitals
marci... at gmail.com
Fri Sep 18 10:39:30 UTC 2020
yes, you should use smearing.
The multiplicity is a global property and it is not assigned per atom or
Anyway, I would first converge the electronic structure without imposing
In principle the resulting electronic distribution should correspond to the
DFT minimum energy.
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,
> 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
>> in the section SMEAR.
>> Whether for metallic systems this physically makes sense is to be
>> 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,
>> On Tuesday, September 15, 2020 at 9:57:56 AM UTC+2 ma... at gmail.com
>>> 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,
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