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 >> <sush...@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: sush...@tezu.ernet.in >> 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 >> Pw_forum@pwscf.org >> 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: giovanni.cant...@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 __________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___________________ 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. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum