Dear cantele Thanks so much. Can I import temperature in my band calculations? Somehow in input file.
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 On Jun 10, 2015 2:50 PM, "Giovanni Cantele" <[email protected]> wrote: > 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 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 > <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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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