[Pw_forum] odd number of electrons and magnetization

[Giovanni Cantele]

Maybe it is worth providing: i) output file, to have a look to the results ; ii) full input file, to understand whether there is some input-related issue; iii) what are the experimental results you expect to reproduce with QE.

Based on the only information included in your message, it can be difficult to provide an answer. Are you sure about the choice of the nqx variables? What is the value of the magnetisation at PBE level? I would first
investigate the latter, before moving to the PBE0 calculation.

Giovanni


> On 16 Jan 2017, at 10:33, FARAH MARSUSI <marsusi at aut.ac.ir> wrote:
> 
> Dear QE users,
> 
> The total magnetization of the system consist of one fluorine adatom on the graphene sheet in a 3 by 3 supercell obtained by both PBE and PBE0  is nearly zero. No fix magnetization imposed to system, in spite of the odd number of electrons, and let it to be determined during the self-consistent cycles. 
> This result is inconsistent with experiments. 
> 
>       ibrav = 4,
>                    celldm(1) = 13.999489019,
>                    celldm(3) = 2.7,
>                          nat = 19,
>                         ntyp = 2,
>                      ecutwfc = 80 ,
>                         nbnd = 43,
>                    input_dft = 'PBE0' ,
>                  occupations = 'smearing' ,
>                      degauss = 0.02 ,
>                     smearing = 'gaussian' ,
>                        nspin = 2 ,
>    starting_magnetization(2) = 1.0,
>             exxdiv_treatment = 'gygi-baldereschi' ,
>        x_gamma_extrapolation = .false. ,
>                         nqx1 = 1 ,
>                         nqx2 = 1 ,
>                         nqx3 = 1 ,
> 
> 
> 
> Best regards,
> 
> F. Marsusi,
> 
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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