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.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it> Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele/home
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