The ABINIT Users Mailing List ( CLOSED )

[Manuel Pérez Jigato <Manuel.PerezJigato@fys.kuleuven.be>]

Dear all

Regarding the extrapolar method, i would like to find out

- Is the approximate method to determine the best value of gwencomp
based on the completeness relation and plasma frequency, implemented  
in abinit?

- According to the paper, the suggested value is 2 Hartree.
I guess that when the number of bands is very high, you need to  
increase gwencomp?

- Is the extrapolar method always benefitial? ie, are there no  
requirements/conditions for a particular system to require a smaller  
number of bands (than the standard nband using the full continuum)?

thanks a lot

--
Manuel Pérez Jigato
KU Leuven