Dear All, i made self-consistent calculations with PW and then i have calculated with post-processing tools the projected density of states. For each ion in the unit cell i get a file:
fese.pdos_atm#1(Fe1)_wfc#1(s) fese.pdos_atm#1(Fe1)_wfc#3(d) fese.pdos_atm#1(Fe1)_wfc#5(p) fese.pdos_atm#1(Fe1)_wfc#2(p) fese.pdos_atm#1(Fe1)_wfc#4(s) what are the labels wfc#1(s),wfc#2(p),wfc#3(d),wfc#4(s),wfc#5(p) standing for? are the d states in fese.pdos_atm#1(Fe1)_wfc#3(d)? inside the latter file i found: # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) -20.000 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -19.999 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -19.998 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -19.997 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 [...] Are the colums distribued this way energy total up total down z2 up z2 dn xz up xz down yz up yz down x2-y2 up x2-y2 down xy up xy dn ? thank you. ciao G. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100304/576ba54f/attachment-0001.htm
