Problem with Box Size

[Isaak Daniels]

Thank you

On Oct 3, 2:28 am, Urban Borštnik <urban.b... at gmail.com> wrote:
> Hi,
> You will have to run in parallel on more nodes.
>
> Cheers,
> Urban.
>
>
>
> On Fri, 2011-09-30 at 11:04 -0700, Isaak Daniels wrote:
> > I have found that if my box is "too large" (40x40x40 Angstroms),
> > memory runs out for DFT. I can't make my box smaller, because I want
> > to examine large molecules.
>
> > Here is my input
>
> > Thank you
>
> > &GLOBAL
> >   PROJECT C
> >   PRINT_LEVEL LOW
> > &END GLOBAL
>
> > &FORCE_EVAL
> >   METHOD Quickstep
> >   &DFT
> >     &MGRID
> >       CUTOFF 240
> >       NGRIDS 1
> >       REL_CUTOFF 30
> >     &END MGRID
> >     &PRINT
> >       &MO
> >         EIGENVALUES
> >         OCCUPATION_NUMBERS
> >       &END MO
> >     &END PRINT
> >     &QS
> >       EPS_GVG 1.0E-8
> >       EPS_RHO 1.0E-10
> >     &END QS
> >     &SCF
> >       ADDED_MOS 4
> >       EPS_SCF 1.0E-5
> >       MAX_SCF 30
> >       SCF_GUESS ATOMIC
> >       &SMEAR ON
> >         METHOD energy_window
> >         WINDOW_SIZE 0.02
> >       &END SMEAR
> >     &END SCF
> >     &XC
> >       &XC_FUNCTIONAL Pade
> >       &END XC_FUNCTIONAL
> >     &END XC
> >   &END DFT
> >   &SUBSYS
> >     &CELL
> >       ABC 40.0 40.0 40.0
> >     &END CELL
> >     &COORD
> >    C   0 0 0
> >    C   1 1 1
> >    C 2 2 2
> >    &END COORD
> >     &KIND C
> >       BASIS_SET DZVP-GTH-PADE
> >       POTENTIAL GTH-PADE-q4
> >     &END KIND
> >   &END SUBSYS
> >   &PRINT
> >     &GRID_INFORMATION ON
> >     &END
> >   &END
> > &END FORCE_EVAL