Antwort: [CP2K:3347] BOMD - Total energy increasing

sandeep kuma... at gmail.com
Fri Jul 1 19:46:33 CEST 2011


Thank you, Axel and Juerg . I will try these options and check the
energy conservation.

Regards,
Sandeep

On Jul 1, 9:26 pm, hut... at pci.uzh.ch wrote:
> Hi
>
> Looking at your energy plot I would guess that the problem is
> related to the numerics of the BLYP functional. You can either
> increase the energy cutoff from 280 Ry to a considerable higher
> value or use a smoothing procedure of the density.
> XC_SMOOTH_RHO NN50
> would be my choice.
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> 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 schrieb: -----
> An: cp... at googlegroups.com
> Von: Sandeep Kumar Reddy
> Gesendet von: cp... at googlegroups.com
> Datum: 07/01/2011 10:42AM
> Betreff: [CP2K:3347] BOMD - Total energy increasing
>
> Dear all,
>               I am doing an BOMD run of carboxylic acid in water. After 6ps, i plotted conserved quantity as a function of step no.  which shows total energy is increasing.  Can anybody help
> why it is increasing ?
>
> Input file :
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     POTENTIAL_FILE_NAME POTENTIAL
>     CHARGE = 0 
>     &MGRID
>       CUTOFF 280
>       NGRIDS 5
>        REL_CUTOFF 40
>     &END MGRID
>      &QS
>        METHOD GPW
>        EPS_DEFAULT 1.0E-10
>      &END QS
>      &SCF
>        SCF_GUESS ATOMIC
>        EPS_SCF 1.0E-6
>        MAX_SCF 150
>  #       MIXING 0.3
>        &OUTER_SCF
>           EPS_SCF 1.0E-6
>           MAX_SCF 50
>        &END
>     &OT
>           MINIMIZER CG
>           PRECONDITIONER FULL_ALL
>           ENERGY_GAP 0.001
>            STEPSIZE 0.05
>        &END
>  
>     &END SCF
>     &XC
>      &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>       &vdW_POTENTIAL
>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>           &PAIR_POTENTIAL
>             TYPE DFTD2
>             REFERENCE_FUNCTIONAL BLYP
>          &END PAIR_POTENTIAL
>       &END vdW_POTENTIAL
>  
>    &END XC
>   &END DFT
>
>   &SUBSYS
>      &CELL
>       ABC 12.16174 12.16174 12.16174
>     &END CELL
>
>     &COORD
>      @INCLUDE coor.xyz
>     &END COORD
>
>      &KIND O
>       BASIS_SET TZV2P-MOLOPT-GTH-q6
>       POTENTIAL GTH-BLYP-q6
>      &END KIND
>    
>     &KIND C
>       BASIS_SET TZV2P-MOLOPT-GTH-q4
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>
>     &KIND H
>       BASIS_SET TZV2P-MOLOPT-GTH-q1
>       POTENTIAL GTH-BLYP-q1
>        MASS 1.00794
>     &END KIND
>
>   &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
>   PROJECT OUT-URACIL-MD
>   RUN_TYPE MD
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> &MOTION
>   &MD
>      ENSEMBLE NVT
>     STEPS 100000
>     TIMESTEP 0.5
>     &THERMOSTAT
>       &NOSE
>         LENGTH 3
>         YOSHIDA 3
>         TIMECON 100.0
>         MTS 2
>       &END NOSE
>     &END THERMOSTAT
>    TEMPERATURE 298.15
>   &END MD
> &END MOTION
>
> ----
>
> Thanks & Regards,
> Sandeep kumar Reddy
> Ph. D. student
>
>   --
>  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 athttp://groups.google.com/group/cp2k?hl=en.
>
> [Anhang 'Untitled.png' entfernt von Jürg Hutter/at/UZH]


More information about the CP2K-user mailing list