Paolo, Thank you very much for your reply! Could you tell me which routine is involved, and is there a quick fix?
Best wishes, Tianji On 2018-02-09 08:12, Paolo Giannozzi wrote: > On Fri, Jan 26, 2018 at 4:27 PM, Paolo Giannozzi > <p.gianno...@gmail.com> wrote: > >> There are compiler options that catch invalid operations (e.g. -fpe0 >> for Intel compiler) > > well, no, -fpe-all=0. There is actually a division by zero. Thank you > for reporting this > > Paolo > > > >> Paolo >> >> On Fri, Jan 26, 2018 at 6:09 AM, zhout2 <zho...@rpi.edu> wrote: >> >>> Dear QE community, >>> >>> I was using pwcond.x to do conductance calculations for metals, >>> which were successful in many systems, but failed in a few others, >>> in which cases the calculated transmission coefficients are -NAN, >>> as below: >>> >>> to transmit >>> Band j to band i transmissions and reflections: >>> j i |T_ij|^2 |R_ij|^2 >>> >>> 1 --> 1 -NAN -NAN >>> 1 --> 2 -NAN -NAN >>> ... >>> 1 --> 7 -NAN -NAN >>> Total T_j, R_j = -NAN -NAN >>> >>> As the calculations were not interrupted and no error message was >>> given, I am struggling to find the cause of error. Could someone >>> offer some insight? >>> >>> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared. >>> The crystal structure I used should be correct, because for some >>> other elements the calculations were successful. I'm attaching >>> both scf and pwcond files, though there was nothing wrong I could >>> notice with the scf step. >>> >>> Thanks and best regards, >>> >>> Tianji >>> >>> Tianji Zhou >>> Department of Materials Science and Engineering >>> Rensselaer Polytechnic Institute >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum  >> >> -- >> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216 , fax +39-0432-558222  > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > Links: > ------ >  http://pwscf.org/mailman/listinfo/pw_forum >  tel:+39%200432%20558216 >  tel:+39%200432%20558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum