[Pw_forum] pwcond error: NAN value of transmission

[Paolo Giannozzi]

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
>>
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>> Pw_forum at pwscf.org
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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 <+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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