[Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

[Altaf Ur Rahman]

Dear Behera,
Change your energy scale in your input file, you will get the answer.

Altaf Ur Rahman
Department of Physics
Quaid-i-Azam University Islamabad
Pakistan



On Sun, Nov 6, 2016 at 10:56 AM, Mr. Sushant Kumar Behera <
sushant at tezu.ernet.in> wrote:

> Dear Giovanni,
>
> I have followed the same method suggested by you. Still, there is no
> change. I got the same band pattern as earlier.
>
> Thanking You.
>
> Sushant
>
>
> > nbnd=20 corresponds exactly to twice the number of occupied bands in the
> > NSoC case,
> > because you have 4 P atoms times 5 electrons. However, the number of
> bands
> > is doubled
> > in the SoC case (two-component spinor even in absence of magnetisation),
> > so nbnd=20 corresponds to exactly the number of occupied bands. You
> should
> > set
> > nbnd=40 to compute the same bands as in the NSoC case.
> >
> > Giovanni
> >
> >> On 4 Nov 2016, at 16:21, Mr. Sushant Kumar Behera
> >> <sushant at tezu.ernet.in> wrote:
> >>
> >> Dear All,
> >>
> >> I want to study the effect of spin-orbit coupling in band structure of
> >> phosphorene. I have calculated band structure for Phosphorene using PBE
> >> functional with PAW PS (P.pbe-n-kjpaw_psl.0.1.UPF) in case of non-spin
> >> orbit coupling (NSoC)and PBE functional and relativistic PAW PS
> >> (P.rel-pbe-n-kjpaw_psl.0.1.UPF) for spin-orbit coupling (SoC) case. I
> >> have
> >> taken 9*9*1 M-K k-point mesh for SCF calculation and put Gamma-K-M-Gamma
> >> k-point path for band structure calculation. I did not get any error
> >> during calculation. But, My band structure pattern are completely
> >> different in both the cases. In case of SoC, there is no band in
> >> conduction band, all are in valency band. I have attached my input files
> >> for both the cases with the .ps file of bands. I have also tested with
> >> both LDA and PBE cases in SoC to find the difference. I am using a
> >> cluster
> >> system with 6 nodes and 24 cores per node. I am wondering about the
> >> reason
> >> why I got this type of bands in both the cases.
> >>
> >> I will appreciate all valuable comments.
> >>
> >> Thanking in advance
> >>
> >> --
> >> With Regards
> >>
> >> Sushant Kumar Behera
> >> INSPIRE Fellow
> >> Advanced Functional Material Laboratory
> >> Deaprtment of Physics
> >> Tezpur University
> >> Tezpur, India 784028
> >> email: sushant at tezu.ernet.in
> >> Phone: +91-3712-275578 (Lab)
> >> Cell:  +91-8473848729  (Mob)
> >> http://www.tezu.ernet.in/dphy/afml/index.php
> >>
> >>
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> nsoc.bands.ps>_______________________________________________
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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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