[Wien] QTL-B message in scf2 after "x lapw2 -qtl"

[Peter Blaha]

Getting rid of those qtl-B is an iterative process. However, I do not understand some of your
"reactions":

> "After getting rid of atom2 l=1 ghost band, I got atom1 l=1 ghost band .After getting rid of atom1 l=1 ghost band, I got atom2 l=0 ghost band. After getting rid of atom2
> l=0 ghost band, I got atom2 l~1 ghost band...".

> Adding APW+lo and LOCAL ORBITAL of l=3,4 is no sense?

No, this does not make sense.

> At first I changed atom2 l=0's LO energy parameter to 2.5Ry as below.
>
> But after DOS,I got QTL-B value=7.55419 in 2.07915Ry of atom1,l=1.
>
> Next I changed atom2 l=0's LO energy parameter to 3.0Ry or 4.0Ry.
>
> But the result was almost same.

You got a qtl-b on atom 1, l=1.  So you need to modify atoms 1, l=1 Energyparameter,
not atoms 2, l=0   ?????? !!!!!!

Always modify the energy parameters of the atom and l, where qtl-bs occur.
And small values like 2.x for states at high energy are probably ok !!!!

> The in1_st file at this point is as below.

Why case.in1_st ??? It must be case.in1 !!!!


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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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