how to do a convergence of ecut for a graphene supercellH

Seba Darshan · Post by **Seba Darshan** » Tue Jul 07, 2015 3:17 pm

Hai abinit users

I am trying to do a convergence study of ecut for a graphene sheet as the first step for band structure calculation.
From the tutorials, I could find only tutorial for ecut convergence in the case of hydrogen. For the input files in the abinit tutorial section (tbase2_1.in and tbase2_2.in), there are two datasets and the ecut is chosen based on the interatomic distance and atomisation energy.
But I don't understand how can I do it for a graphene sheet.
Can I compare the etotal for different ecut values (15 Ha to 30 Ha) and choose the ecut for the lowest energy value.
Can anyone guide me in this regard.

Thanks in advance
Seba