[Wannier] Problem with _tb.dat file

Rui Silva silva at mbi-berlin.de
Wed Oct 11 11:13:59 CEST 2017


Dear Wannier developers,

Regarding the _tb.dat file I am having problems with the position 
operator elements. In principle, <n0| r | mR> = conj(<m0| r | n -R> ) by 
hermiticity of the r operator. But when I do the example 10 this 
equality is not fullfiled. Right now I am solving the problem just by 
enforcing the hermiticity of the r operator. What is the reason for 
that? I was wondering if it is a matter of not using a fine grid in the 
ab-initio calculation.

Regards

Rui


-- 
Dr. Rui Emanuel Ferreira da Silva
Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy
Berlin, Germany
https://www.mbi-berlin.de/index_en.html



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