[Pw_forum] pwcond error: NAN value of transmission

[Tianji Zhou]

Thanks a lot!

Tianji

> On Feb 9, 2018, at 12:29 PM, Paolo Giannozzi <p.giannozzi at gmail.com> 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 <zhout2 at rpi.edu> 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
>> > <p.giannozzi at 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 <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
>> >>>
>> >>> _______________________________________________
>> >>> Pw_forum mailing list
>> >>> Pw_forum at pwscf.org
>> >>> 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
>> >
>> > _______________________________________________
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>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at 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
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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