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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > -- 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
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