[Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

Wed Nov 9 05:14:19 CET 2016

Thank you sir.
Now, it is working and I got expected pattern.

Regards

sushant

> 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 donâ€™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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>>>> message.<nsoc.scf.in><nsoc.band.in><soc.band.in><soc.bands.ps><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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>
> --
>
> 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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