The ABINIT Users Mailing List ( CLOSED )

[Griselda Garcia <ggarcia@fis.puc.cl>]

Dear ABINIT users,

I am a new user and I would like to know how to calculate the parameter 
boxcut. From the help file I found that "boxcut" is the smallest ratio of the 
fft box side to the G vector basis sphere diameter. So, my question is how 
can I calculate these two numbers?

I know that Ecut is 0.5*(2*Pi/(k+Gmax))^2 and from here I can deduce Gmax 
using k=0. Is G vector basis sphere diameter equal to 2*Gmax?

And what about fft box side? How estimate it?

Thanks a lot!!

Regards,

Griselda Garcia
Pontificia Universidad Catolica
Santiago - Chile