Hello
1) You can copy the input from the beginning of the UPF , download
and compile ONCVPSP and generate the pseudos with the atomic
wavefunctions included.
2) Other thing maybe easier is to download the pseudos from
http://www.pseudo-dojo.org/, they are ONCVPSP with the atomic
wavefunctions already included.
regards - Pietro
On 24/10/19 18:44, Anibal Bezerra wrote:
Dear QE experts,
We are trying to retrieve the PDoS froman 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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
