[QE-users] Projwfc issue

[Anibal Bezerra]

Dear QE experts,

We are trying to retrieve the PDoS from an Au/AG alloy with no success. The
projwfc.x routine returns:

Error in routine do_projwfc (1):
     Cannot project on zero atomic wavefunctions

Searching on QE forum we found the following message:
----
The projection of the calculated Kohn-Sham orbitals can only be done on the
wave functions read from the pseudo potential
file(s). The message tells you that, probably, the UPF files you’re using
do not have a PP_PSWFC section, so the variable natomwfc
is set to 0 by the pw.x initialisation.


The solution is either tell the code you used to generate the
pseudopotential files to write the atomic
wave functions or to download the pseudopotential files from
http://www.quantum-espresso.org/pseudopotentials/
or to use pslibrary.

Giovanni
----

We believe that could be the problem, however changing the pseudopotential
is not a possibility. We are also working with the dielectric tensor via
eps.x routine. Such a program requires norm-conserving pseudopotentials
that we were no able to find ar
http://www.quantum-espresso.org/pseudopotentials/. Therefore we used
Optimized Norm Conserving Vanderbilt PP (ONCVPSP) from
http://www.quantum-simulation.org/potentials/sg15_oncv/.

Is there another way in order to retrieve the PDOS information still using
such norm-conserving PPs?

Thanks in advance!


Dr. Anibal Thiago Bezerra
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