[Pw_forum] l,lm decomposed density of state
Gianluca Giovannetti
gianluca.giovannetti at gmail.com
Thu Mar 4 18:41:20 CET 2010
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://lists.quantum-espresso.org/pipermail/users/attachments/20100304/576ba54f/attachment.html>
More information about the users
mailing list