ABINIT Discussion Forums

I am new to abinit or new to ab-initio codes, my problem is how to determine rprim and xcart for various systems (crystal structures). Thanks in anticipation of your prompt response
-Bamgbose, M. K.

Hello Bamgbose, M. K:

I find that the easiest way to determine rprim and xcart is to find the structure I want in the International Crystal Structure Database and use that information. Since the ICSD reports the conventional unit cell and ABINIT uses the primitive unit cell, you would need to set brvltt to -1 in your input.

I usually use these input variables:
brvltt -1
acell (conventional unit cell)
angdeg or rprim (conventional unit cell)
spgroup
ntypat
znucl
natom (primitive unit cell)
xred (conventional unit cell)
natrd
typat

I also found it useful to work through the four basic tutorials on the ABINIT website when I was starting out.

Hope that helps,
Kale

kale thanks alot

I will like to run abinit on your supercomputer, can please link me up with any free cluster
Thanks
-Bamgbose, M. K.