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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