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 donât 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 >> <sush...@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 >>>> <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 >> > > -- > > 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. 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