Hey Yanling, It's in the projwfc.f90 source file. From there: ! Order of m-components for each l in the output: ! ! 1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi) ! ! where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi) ! This is determined in file flib/ylmr2.f90 that calculates spherical harm. ! L=1 : ! 1 pz (m=0) ! 2 px (real combination of m=+/-1 with cosine) ! 3 py (real combination of m=+/-1 with sine) ! L=2 : ! 1 dz2 (m=0) ! 2 dzx (real combination of m=+/-1 with cosine) ! 3 dzy (real combination of m=+/-1 with sine) ! 4 dx2-y2 (real combination of m=+/-2 with cosine) ! 5 dxy (real combination of m=+/-1 with sine)
Cheers, Lex Li YL wrote: > Dear Prasenjit, > Thanks for your help. I've got it. But I don't know the meaning of the > third column 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. >> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
