Hi Neel, I think the numbers 1-4 here are an index that runs over the number of atomic wave functions found in the pseudopotential file (i.e. they are not the shell quantum number).
from projwfc.f90 ! ! In the collinear case and the non-collinear, non spin-orbit case ! projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l), ! where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f ! (one file per atomic wavefunction found in the pseudopotential file) ! - The format for the collinear, spin-unpolarized case is ! E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E) ! where LDOS = \sum m=1,2l+1 PDOS_m(E) ! and PDOS_m(E) = projected DOS on atomic wfc with component m ! - The format for the collinear, spin-polarized case and the ! non-collinear, non spin-orbit case is as above with ! two components for both LDOS(E) and PDOS_m(E) regards, Nicholas > BaTiO3.pdos_atm#2(Ti)_wfc#1(s) > BaTiO3.pdos_atm#2(Ti)_wfc#2(p) > BaTiO3.pdos_atm#2(Ti)_wfc#3(s) > BaTiO3.pdos_atm#2(Ti)_wfc#4(d) > take the last one, it means it is DOS of Ti atom 4d states. and i have used > Ba Perdew-Wang 91 gradient-corrected functional , in which the valance states > are > 3S 3 0 2.00 > 3P 3 1 6.00 > 3D 3 2 2.00 > 4S 4 0 2.00 > 4P 4 1 0.00 > i have a question that how we are getting 1s and 2p states as we have used > the pseudo potentials. And the second one that Ti has 22 electrons, how we > can get Ti4d as the > configuration is 4s2 3d2. > ***************************************** Nicholas E. Singh-Miller Prof. Marzari Group (quasiamore.mit.edu) Materials Science and Engineering Massachusetts Institute of Technology 13-4066 (617)324-0372 *****************************************
