[Wien] scf cycle

Lyudmila Dobysheva lyu at otf.pti.udm.ru
Tue Jan 31 09:35:49 CET 2006


>          Bandranges (emin - emax):
> :BAND   :   1   -2.431857   -1.285878  <--|
> :BAND   :   2   -1.299111   -0.413239      | This is 3p electrons of oxygen
> :BAND   :   3   -0.446579   -0.375155  <--|

I thought that these were p- local orbital of one atom. 
This was not correct in my previous letter, there are no local orbitals in 
your system:

> :QTL001: 0.2951 0.2849 9.6359 0.0196 0.0000 0.0000
> :QTL002: 1.6582 3.7667 0.0164 0.0037 0.0000 0.0000

The rest is still valid. You should play with linearization energies, though 
they should be even lower (-2.4 /2=-1.2). 
But I again repeat: these values look very strange.

  Lyudmila Dobysheva 
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