[QE-users] Error in Calculation of Transmittance of Graphene Nanoribbon System

[Ankit Sirohi]

Dear QE users,

I am trying to calculate transmission coefficient of graphene nanoribbon
two probe system but pwcond.x is giving an error as shown


*Error in routine init_cond (1):     for numerical reasons  the 1st Layer
of a cell should be aligned with Z=0 plane*

I am taking transport in z-direction.
I am attaching the input file of pwcond.x (GrapZZTran.in), and nscf file
(GrapZZNSCF.in) that I used. Kindly  help me in this regard.

Regards
Ankit Sirohi
PhD Scholar
IIT Patna
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