[Pw_forum] pwcond error: NAN value of transmission

[Paolo Giannozzi]

There are compiler options that catch invalid operations (e.g. -fpe0 for
Intel compiler). Unfortunately each compiler, and sometimes each compiler
version, has its own set.

Paolo

On Fri, Jan 26, 2018 at 6:09 AM, zhout2 <zhout2 at 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
>
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-- 
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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