[CP2K:2928] DFT-D

[hut... at pci.uzh.ch]

Hi

here is an example for the Grimme D2 method
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD2
            R_CUTOFF 15.0
            SCALING 1.0
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL

The SCALING parameter refers to the s6 term in this method.
Default values for some functionals are available in the
code through 
             REFERENCE_FUNCTIONAL BLYP

This is an example for the new D3 method
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            REFERENCE_FUNCTIONAL BLYP
            CALCULATE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME dftd3.dat
            R_CUTOFF 15.0
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL

With VERBOSE_OUTPUT TRUE you can get all kinds of detailed
energy contributions.

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                       Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----

To: cp2k <cp... at googlegroups.com>
From: Jörg Saßmannshausen <j.sassma... at ucl.ac.uk>
Sent by: cp... at googlegroups.com
Date: 11/21/2010 11:23AM
Subject: [CP2K:2928] DFT-D

Dear all

admittingly, my skills in cp2k are a bit rusty. 
I wanted to look into the DFT-D option of cp2k, specially how the second 
derivatives calculation are performing on rather large molecules. 

>From the manual I takt it one can do DFT-D calculations so I thought I am 
using the water example and play around with that. I decided, mainly for 
speed reasons, to go with the BP functional and compare that MD run with one 
where DFT-D is switched on, i.e. BP-D. 
However, I am not sure whether I done the setup correctly, so I thought I 
might as well print out whether or not dispension is actually switch on. 
Playing around with various option in 
__ROOT__%FORCE_EVAL%DFT%PRINT%DFT_CONTROL_PARAMETERS
where somehow unsuccesful in this respect. Would somebody just briefly comment 
on whether my input file (attached below) is correct and how to print out the 
DFT parameters? 
I have omitted the coordination section to save some space.

All the best from London!

Jörg

Input file:
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME ../BASIS_SET
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      CUTOFF 280
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      &OT ON
        MINIMIZER DIIS
      &END OT
    # SCF_GUESS        RESTART
    # EPS_SCF      1.0E-7
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL BP
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
       &PAIR_POTENTIAL
        Type Grimme
       &end PAIR_POTENTIAL
#      POTENTIAL_TYPE DISPERSION_FUNCTIONAL
      &END VDW_POTENTIAL
    &END XC
   &print
    &DFT_CONTROL_PARAMETERS high
    &end DFT_CONTROL_PARAMETERS
   &end print
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.8528 9.8528 9.8528
    &END CELL
    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
    &COORD
[ ... ]
    &END COORD
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-32-vdw
  RUN_TYPE MD
  PRINT_LEVEL low
  &TIMINGS
     THRESHOLD 0.000001
  &END
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 300
    TIMESTEP 0.5
    TEMPERATURE 300.0
  &END MD
&END MOTION


-- 
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html

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