[Wien] Different questions

[Kevin Jorissen]

Helllo Gabriela,


----- Original Message -----
From: "Gabriela Fernanda Cabeza" <gcabeza at criba.edu.ar>
>I noticed in checking through the *.scf* files
that I had a small (approx. 1.5) QTL-B value (changed 0.3 by 0.8 in the
*.in1 default
file because EF= 0.95 - Blaha' suggestion).

It's always better to have no QTL-B at all, but I think such a small value
can be accepted if the results look reasonable.

>However I have high values in *.help* file, specially for L=3 (values near
100).
So you have QTL-B 1.5 during scf, and QTL-B 100 during lapw2 -p -qtl.  Are
you calculating up to high energies?

> 1) How can I "reduce" the high values in *.help files?
Maybe not at all if they occur at high energies.


> 4) Is there any "prescription" to find optimal El values? I spend much
time with each system...

Read Stefaan's unofficial guide! :-)

********************

>Another question: I was wondering if there is a possible way to calculate
the DOS for f band.
I don`t know what isplit number can I use in *.struct for this
If you just want total f, then you should not worry about isplit.  Just
select l=3 in the tetra output.  If you want splitted f-DOS : not completely
implemented yet (unless I am mistaken and this has changed very recently).
There are some traces of an isplit=15 in the code, meant to do just this.
Maybe if you could write an splt7f.f or so ;-) ...

Kevin.




Thank you in advance for your suggestion.

Best Regards