Dear Prasenjit, Thanks for your help. I've got it. But I don't know the meaning of the third row in results file "case. proj". Can you tell me these? Besides, in case.out file, I noticed atomic orbital is numbered. For example, d orbital is given by quantum number l=2 and m=1,2,3,4,5. You know, d orbitals are often written as dz2, dx2-y2,..... Can you tell me atomic orbitals, such as d and p, are arranged in what order? Best regards, Yanling Li. Institute of solid states physics, CAS, China. >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. > <?xml:namespace prefix = ylli at theory.issp.ac.cn <ylli at theory.issp.ac.cn </ylli at theory.issp.ac.cn
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