Problem with Box Size

Isaak Daniels isaakdan... at gmail.com
Fri Sep 30 18:04:21 UTC 2011


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



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