[WIEN] DOS question

[koitzsch]

I noticed sometimes, that if you have very large total energy numbers, that
a save_lapw in between scf cycles helps a lot. Maybe you can try that...

Christian Koitzsch

University of Neuchatel
Dep. of Physics
CH-2000 Neuchatel
Switzerland


----- Original Message ----- 
From: "Yam Chi Yung" <yamcy at yangtze.hku.hk>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, November 05, 2003 3:14 PM
Subject: [WIEN] DOS question


> Dear all wien users,
>
> I tried to calculate the electronic structure of KI. However, when I
> integrate the density of states up to the Fermi level, I found that it
> does not equal to the number of electrons. What was the problem? I also
> got warnings in the SCF cycles:
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -60104.219684
>
> The SCF converge successfully, is that normal?
>
>
> Regards,
> ChiYung, Yam
>
>
>
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