Prasenjit Ghosh wrote: > Dear Yanling, > > You can use projwfc.x post-processing tool in the PP directory which > projects the DOS on the wavefunction of each atom. Then you can compare > the total DOS with the projected dos and you can tell which band is from > which wave function of which atom. Regarding the input file for it, you > can find the details in Doc/INPUT_PROJWFC.txt
The PDOS can be obtained with lsym=.TRUE. (which is the default), but if you want to know the projection on individual KS states (the PDOS is build up on these, by summing up on k-point and bands with correct weights), you need lsym=.FALSE. cheers, GS > > With regards, > Prasenjit. > > 2009/3/5 Li YL <ylli at theory.issp.ac.cn <mailto:ylli at theory.issp.ac.cn>> > > Dear all users, > > How to plot character energy band using PWSCF code? That is to > say, I want to know how to classify the energy bands across Fermi level. > For example, > when both /s/-electron of A atom and /p/-electrons of B atom have > contributions to Fermi > level, how to distinguish which band is from /s/-electron of A atom and > which band is from the p-electron of B atom. > > Many thanks. > > Best regards, > > Yanling Li > > Institute of solid states physics, CAS, China. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > PRASENJIT GHOSH, > POST-DOC, > ROOM NO: 265, MAIN BUILDING, > CM SECTION, ICTP, > STRADA COSTERIA 11, > TRIESTE, 34104, > ITALY > PHONE: +39 040 2240 369 (O) > +39 3891833716 (M) > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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
