Thanks a lot! Tianji
> On Feb 9, 2018, at 12:29 PM, Paolo Giannozzi <[email protected]> wrote: > > line 232 of PWCOND/src/compbs.f90, no quick fix (and not even a slow one, > unless somebody who knows the code has a look) > >> On Fri, Feb 9, 2018 at 4:26 PM, zhout2 <[email protected]> wrote: >> 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 >> > <[email protected]> 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 <[email protected]> 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 >> >>> [email protected] >> >>> http://pwscf.org/mailman/listinfo/pw_forum [1] >> >> >> >> -- >> >> >> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> >> Phone +39-0432-558216 [2], fax +39-0432-558222 [3] >> > >> > -- >> > >> > 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: >> > ------ >> > [1] http://pwscf.org/mailman/listinfo/pw_forum >> > [2] tel:+39%200432%20558216 >> > [3] tel:+39%200432%20558222 >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > [email protected] >> > http://pwscf.org/mailman/listinfo/pw_forum >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
