[Wien] Question

[Oleg Rubel]

Dear Shahrbano,

> Here, we just import simply run_lapw without any flags to make sure that
> our run is similar to your run, sine we are not aware about your used
> flags such as in1ef or -cc 000001 or -i 800 or something else. Did you
> use any flags?

Sure, you can tighten the convergence, but please avoid '-it' option. We 
noticed previously that the iterative diagonalization somehow destroys 
electronic phase.

> Unfortunately, our results as you can see below and in the attached
> files are not equal to your above results:
> octave-3.4.0:1> (1.276279756-0.903474257647)/(0.01+0.01)
> ans =  18.640
> which is much larger than yours.
> Would you tell me what can be the difference(s) between our tasks performed?

This is interesting...

Please, make sure that you have the latest version of WIEN2WANNIER (see 
the post 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html).

Can you reproduce tutorials?

Thank you
Oleg