[QE-users] error in pwcond calculation

[Mayuri Bora]

Dear QE Users

I am trying to calculate the conductance using the PWCOND tool of quantum
espresso software. The calculation is done in the presence of SOC in
semimetal-ferromagnet heterostructure system.

Using pwcond i have found the following error:

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

Looking forward for your response.

regards
Mayuri

Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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