[CP2K:2928] DFT-D

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Nov 22 13:34:58 CET 2010


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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.






More information about the CP2K-user mailing list