[Wien] Different questions

[Gabriela Fernanda Cabeza]

Hello Kevin,

Thanks for your answer, but I' ve some doubts...


> >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?

My energy windows is: -7; 3.5

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

They occur, for example, at E = -3.96 (band 1, K-point 0 0 0)

> > 4) Is there any "prescription" to find optimal El values? I spend much
>time with each system...
>
>Read Stefaan's unofficial guide! :-)

Where can I find it? I read FAQ and mailing list...


Best Regards,

Gabriela



Dra. Gabriela F. Cabeza
Profesora Adjunta - Investigadora del CONICET
Dpto. de Física - Universidad Nacional del Sur
Avda. Alem 1253, (B8000CPB) Bahía Blanca - Argentina
tel: 54-291- 4595141- 54-291-4595101, int. 2821
fax: 54-291-4595142
e-mail: gcabeza at criba.edu.ar