[Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

[Mr. Sushant Kumar Behera]

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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