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

[Sanae Fujita]

Dear Prof.Blaha: Thank you very much for your kind help.

> Always modify the energy parameters of the atom and l, where qtl-bs occur.

I understand. Thank you.  (The purpose of my strange procedure was to check
it by changing atom2,l=0's energy parameter 2.5-4Ry..)



> And small values like 2.x for states at high energy are probably ok !!!!

After my iterative process, The lowest QTL-B value I got is 2.94021 in
1.22167Ry of atom2 l=1. Its Fermi energy is about 0.29Ry.
Is 0.93Ry above Fermi energy high enough?
If so, I can get the satisfaction of this result!



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

I thought that rewiting case.in1_st was necessary in order to change
energy parameter for SCF.

But with your advice, I checked and knew that rewriting case.in1 before SCF
is enough. Thank you.


Best regards,
S.Fujita
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130321/bc2ed93f/attachment.htm>