[Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

[Mr. Sushant Kumar Behera]

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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