[Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

[Giovanni Cantele]

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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-- 

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