Hi when i am running the siesta calculations for the following structure i am not able to get the energy converged though i increased the no of SCF iterations and varied k points and Mesh Cutoff. I am attaching my input fdf file along with this mail. Please help as to what corrections should be done
-- regards deepak 3rd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT Madras Campus,Chennai
INPUT.fdf
Description: Binary data
POSITIONS.fdf
Description: Binary data
try_3.xyz
Description: Protein Databank data
