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Dear Colleagues,
I have two questions about GW approximation and I would be grateful for any
help.

1. I would like to calculate GW energies of a SiH4 molecule in a large box 
with
2 additional electrons. To do that I try to put the variable charge=-2, but
Abinit stops in Screening calculation with message:

fermi : input and calculated number of electrons differ by  -2.00000000

fermi : ERROR -
Found too large difference in the number of electrons

It seems that the program “fermi” does not accept additional electrons. Is
there some way to put additional electrons in molecules or to push up the 
Fermi
level in clusters?


2. I try also to impose a particular distribution of electrons in a spin
polarized GW calculation of SiH4 molecule. For example instead of standard:
1 1 1 1 0 0 0 0
1 1 1 1 0 0 0 0

I want to take:
1 1 1 0 1 0 0 0
1 1 1 0 1 0 0 0

but I cannot impose this occupations in KKS stage of GW calculation, Abinit
writes out electronic occupations in KKS dataset:
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0

Is it possible to impose a particular electron distribution in GW calculation?
Thank you,
Andrey TITOV.


Institut Matériaux Microélectronique et Nanosciences de Provence
http://www.im2np.fr/doct/titov.html