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

Hadi Arefi hadi.arefi at tyndall.ie
Mon Jul 28 19:46:35 CEST 2014

Not possible to help you before you attach your input files.

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Tonatiuh Rangel Gordillo
Sent: 28 July 2014 18:06
To: pw_forum at pwscf.org
Subject: [Pw_forum] Fwd: generating PDOS is missing for some atoms


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 atoms.

It does not seems normal to me that I only get the PDOS on one kind of atoms..
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/efe81372/attachment.html>

More information about the users mailing list