[Pw_forum] l,lm decomposed density of state

[Gianluca Giovannetti]

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