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

Lyudmila Dobysheva lyuka17 at mail.ru
Wed Mar 13 08:43:33 CET 2013


13.03.2013 07:00, Sanae Fujita writes:
> I'm a beginner of ab-initio calculation.

This is a nice example for many other beginners how to work with a 
problem: excellent preliminary study of the problem, beautiful 
description and precise question allow to give a quick answer.

Small addition to Prof. Blaha answer: if you are not interested in 
high-lying states, for example, for calculation of some spectra (EELS ?) 
that originate from these states under question, no necessity to change 
something.

Best wishes
   Lyudmila Dobysheva
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