Hi all I'm trying to optimize a 3D systems based on discotic molecules. The unit cells of around 2000-2500 atoms. I use PBE/DZP level. The problems is, in almost situations the work always stops here, before to start scf and geometry optimization:
Initializing Density Matrix... InitMesh: MESH = 216 x 512 x 500 = 55296000 InitMesh: Mesh cutoff (required, used) = 400.000 403.541 Ry I don't know which is the problem. Maybe the computational resources such as memory? Thanks in advance Gregorio
