gw on V4O6

[vitoversace]

Hi all,

I don't know why when i run a GW calculation on V4O6 system,
i don't get the optical and fundamental band gap any more after Etot is converged.
For Si2 i obtain optical and fundamental band gap after iterations are completed but not any more for V4O6.
Is there some thing wrong in my input file ?

By the way my input geometry is a hexagonal, but abinit reads it as primitive triclinic. WHY?

How can i visualize GW corrected band structure ???

With best wishes

[gmatteo]

For Si2 i obtain optical and fundamental band gap after iterations are completed but not any more for V4O6.
Is there some thing wrong in my input file ?

The log file tells me that you are killing the run during the computation of the correlated part of the self-energy,
perhaps because it takes too long. Well this is normal, since you're computing the GW corrections for *all* the k-points
and all the *nband* bands included in the calculation (you are not specifying nkptgw and bdgw in the input file)

I strongly recommend you read carefully the tutorials

http://www.abinit.org/documentation/hel ... n_gw1.html
http://www.abinit.org/documentation/hel ... n_gw2.html

and the GW notes

http://www.abinit.org/documentation/hel ... y_mbt.html

btw: why are you setting ppmfrq2 to the same value as the one used for Silicon? Are you sure that
the plasmon frequency of V406 is 16.7 eV?

By the way my input geometry is a hexagonal, but abinit reads it as primitive triclinic. WHY?

• Check the atomic positions. Some entries are very small e.g 2.937523603808E-16 and can be replaced with zeros
• Increase the value http://www.abinit.org/documentation/hel ... tml#tolsym

How can i visualize GW corrected band structure ???

This FAQ is discussed in the GW tutorial. End of section 9 in http://www.abinit.org/documentation/hel ... n_gw1.html