[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
------------------------------------------------------------------
Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118
Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988
426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614
RUSSIA | E-mail: lyu at otf.fti.udmurtia.su
------------------------------------------------------------------
http://fti.udm.ru/ltt/personals/dobysh.htm
------------------------------------------------------------------
More information about the Wien
mailing list