Dear Sumanta, Sumanta Bhandary wrote: > Dear Users, > Is it possible to know the character of each band (i.e > which orbital & atom is contributing ) from band structure calculation ?
Yes it is possible. You can use projwfc.x after running pw.x (either a scf or an nscf calculation, but with k-point set giving a correct sampling of the full BZ) and specify a name for the variable filproj. In that file you will find the projections of all the KS eigenstates onto the atomic wavefunctions (which are obtained by multiplying the radial atomic wavefunctions in the pseudopotential by spherical harmonics). Part of the same information is given as standard output from projwfc.x: each KS state is written as a weighted sum of atomic states (but only the atomic states with weight higher than a threshold are written). HTH GS > > Best Regards > Sumanta Bhandary > Uppsala University > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
