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 <[email protected]> > 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: [email protected] > Phone: +91-3712-275578 (Lab) > Cell: +91-8473848729 (Mob) > http://www.tezu.ernet.in/dphy/afml/index.php > > > ___________________ > D I S C L A I M E R > This e-mail may contain privileged information and is intended solely for > the individual named. If you are not the named addressee you should not > disseminate, distribute or copy this e-mail. Please notify the sender > immediately by e-mail if you have received this e-mail in error and > destroy it from your system. Though considerable effort has been made to > deliver error free e-mail messages but it can not be guaranteed to be secure > or error-free as information could be intercepted, corrupted, lost, > destroyed, > delayed, or may contain viruses. The recipient must verify the integrity of > this e-mail > message.<nsoc.scf.in><nsoc.band.in><soc.band.in><soc.bands.ps><nsoc.bands.ps>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
