[Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

[Giovanni Cantele]

that means that in the post-processing input that generates src.bands.ps there is some error, because it is not possible that you
double the number of bands but you don’t find them.

In these cases, before asking help, it is much easier and faster to make some checks. For example: after changing nbnd=20 to nbnd=40, are there new eigenvalues
(at higher energies) printed in the nscf output? Or else: try to make the plot as you are doing with nbnd=20, nbnd-40, nbnd=60 and if it always appears the same,
it is the post-processing that makes the plot that has some problem, maybe in the energy range you specify in the input.

Giovanni

> On 6 Nov 2016, at 06:56, 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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>> 
>> --
>> 
>> 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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-- 

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