[QE-users] Strange behavior of projwfc.x

[Giovanni Cantele]

Dear all,

I'm experiencing a strange behavior of projwfc.x.

I ran it after a band calculation (to get band components over atomic wfcs)
and it worked fine.

Afterwards, I ran it after an nscf calculation with a proper grid for
plotting DOS. The output file (filproj) looks properly. However, if I look
into the *atm* files, while some of them seem to be as they should be,
others start with lines like
# E (eV)   ldos(E)   pdos(E)    pdos(E)    pdos(E)
********  0.281E-12  0.223E-13  0.127E-12  0.131E-12
********  0.418E-11  0.332E-12  0.189E-11  0.195E-11
********  0.385E-10  0.305E-11  0.174E-10  0.180E-10
Those lines with the *'s end at some point, after which I see lines like
-999.991  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-999.981  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-999.971  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-999.961  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-999.951  0.000E+00  0.000E+00  0.000E+00  0.000E+00
showing energies out of range.

It is like the code had calculated the PDOS at exceedingly small energies,
starting from an energy < -1000 eV.

In the *atm* files where the problem does not show up the lowest energy is
-66.596.

The problem does not show up for files related to a particular
atomic species, in that
for a given species some projection files are ok, some others are not.

The qe version I'm using is the qe-gpu 7.1 version, as compiled on the
CINECA Marconi100 supercomputer.

Has anybody ever experienced such a strange behavior? Any hint on possible
causes?

Thank you.

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

Web page: https://sites.google.com/view/giovanni-cantele/home
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