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
