[Pw_forum] pwcond error: NAN value of transmission

[zhout2]

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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