Hi I have decreased teh mesh cut off up to 100 Ry, and I obtain the same problem Initializing Density Matrix...
InitMesh: MESH = 144 x 320 x 320 = 14745600 InitMesh: Mesh cutoff (required, used) = 150.000 162.625 Ry If I decrese the mesh cut off to match, I think that the optimization couldn't be correct.... Thanks in advance > Hi.. > try to run with a reduced mesh cut off and see if it works or not.. > > 2011/11/21 Gregorio García Moreno <[email protected]> > >> 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 >> >> >> > > > -- > Assa Aravindh.S > Research Scholar > IGCAR,India > -- Gregorio García Moreno PhD student Department of Physical and Analytical Chemistry University of Jaén
