maybe there is something wrong in your path, but this cannot be seen if you do not provide also the input file of the non self-consistent calculation (calculation=‘bands’ or calculation=‘nscf’).
However, possible coordinates of K are: (1/3,1/3,0), (2/3,-1/3,0), (1/3, -2/3,0), (-1/3,-1/3,0), (-2/3,1/3,0), (-1/3,2/3,0). So, it seems that for sure the coordinates of your K point are wrong. Moreover, the coordinates of the M point (that you do not provide) should be wrong as well, because it seems that also the band structure along M-Gamma has some issues. If you choose (2/3,-1/3,0), use (1/2,0,0) for M point. Giovanni > On 10 Jun 2015, at 00:08, ashkan shekaari <[email protected]> wrote: > > Dear all > Why I can not obtain the true band structure? > I mean I can not obtain the max of valence and min of conduction bands at K. > Why? > The band and scf.in <http://scf.in/> are enclosed. > I use the path gamma-K-M-gamma and (2/3,1/3,0) for K. > > Best Regards > Ashkan Shekaari > Independent Condensed-Matter Researcher / Programmer > Tehran, Iran > Tell: +98 933 459 7122 ; +98 921 346 7384 > Website: http://fizx.blogfa.com > <http://fizx.blogfa.com/><band.png><scf.in>_______________________________________________ > 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
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