For the both spin components , the number of the occupied spin-up and spin-down electrons are 394.903 and 394.097 respectively, so they are all metallic, which is not accordence with the profiles given by energy band structures, which present a half-metal. I want to know whether it is caused by the precision.
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>Isn't a metallic ground state what you would expect from Co doping of
>graphene?
>
>>
>> Hello every siesta user:
>> I want to perform a siesta calculation with spin polarization, whether
>> the pseudopotential must be generated within the spin polarization
>> method(CAS), and is the one without spin polarization OK?
>>
>> I have performed a spin polarized calculation using the Siesta code.
>> The MP method with the order of 5 and the ElectronicTemperature of 100
>> meV were employed.
>> From the energy bands plots, we find that the spin-up bands open a
>> bandgap, which means that the number of the spin-up electrons is
>> integer, however, only one spin-down band was at the Fermi level,
>> which means that the number of the spin-down electrons is not integer
>> but decimal and the spin-down electrons present the metal
>> characteristic. As a result, the number of the electrons in the system
>> is not integer. It must be wrong, i don't know why?
>> According to the standard output file, the number of spin-up electrons
>> is 394.903 and the spin-down one 394.097, which indicate that the
>> spin-up and spin-down are all metal, and one spinup subband and one
>> spindown subband are all at the Fermi level, because one subband
>> corresponds to one electron, and the half occupied subband correspond
>> to the number of electron less than one.
>>
>> The band structrues is in the attachment
>>
>> please help me, thanks in advance
>> yugd
>>
>
>
>
- Re: Re: [SIESTA-L] Problems about the band structures with spin pol... summer
