[WIEN] DOS question

Yam Chi Yung yamcy at yangtze.hku.hk
Wed Nov 5 15:14:00 CET 2003


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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