Many thanks to you, dear Gillen. I will check the total density of states(TDOS) to compare it with the band structure plot, and choose some other unsymmetrical paths in the BZ to find the hole pocket locations you mentioned.
I am sorry I cannot understand your meaning of the spin-configuration of the Co atom, did you mean the spin-configuration of an isolated Co atom, or the Co in the Co/graphene complex? Whether the pseudopential of the atoms must be generated using the CAS method?
----------------------------------------------------
>Well, I would say it is more likely that you have a hole pocket
>somewhere in the spin-up band, which you cannot see in the band
>structure plot. From your band structure and the spin splitting in your
>calculations, it looks like there is no other possibility than a
>metallic ground state, where some charge is transfered from spin-up to
>spin-down band. Did you check the density of states of the system with a
>low smearing for points you might have missed in your band structure plot?
>
>On a related matter, are you sure that the spin-configuration of the Co
>dopant is correct?
>
>> 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.
>> ----------------------------------------------------
>> >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
>
>
----------------------------------------------------
>Well, I would say it is more likely that you have a hole pocket
>somewhere in the spin-up band, which you cannot see in the band
>structure plot. From your band structure and the spin splitting in your
>calculations, it looks like there is no other possibility than a
>metallic ground state, where some charge is transfered from spin-up to
>spin-down band. Did you check the density of states of the system with a
>low smearing for points you might have missed in your band structure plot?
>
>On a related matter, are you sure that the spin-configuration of the Co
>dopant is correct?
>
>> 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.
>> ----------------------------------------------------
>> >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
>
>
