Hi Gregorio, What is your hardware?
Cheers, Bartek On Mon, 2011-11-21 at 16:47 +0100, Gregorio García Moreno wrote: > 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 > > > >
