[Pw_forum] Fwd: generating PDOS is missing for some atoms

Tonatiuh Rangel Gordillo trangel at lbl.gov
Mon Jul 28 19:06:26 CEST 2014


I am using projwfc.x to generate the PDOS on all atoms of my system.
At the end, the program ends up without any error or warning, but I find
only files with the PDOS on only one kind of atom.

I have three kinds of atoms, Mn, V and O.
In the standard output, I can see  that only the pseudopotential of Oxygen
is read. That is, the following kind of lines appear but only for oxygen:

    Atomic states used for projection

     (read from pseudopotential files):

     state #   1: atom   1 (O  ), wfc  1 (l=0)... etc..

So, I am not sure why other pseudos are not read (or they are not reported).

At the very end, Lodwin charges equal to zero are reported for non-Oxygen

It does not seems normal to me that I only get the PDOS on one kind of
Is this a known issue?
How can I get the PDOS on all atoms of my system?


Tonatiuh Rangel
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140728/d9981ff4/attachment.html>

More information about the users mailing list