[CP2K:6890] Why the trajecoty of na atom is fixed ?

[hut... at chem.uzh.ch]

Hi

there is a known issue with the BLYP functional on low cutoff grids
with high density ions. 
You could switch functional, increase (considerably) the cutoff,
use GAPW, use NLCC pseudopotentials, use smoothened density (see XC section).

BTW: your definition of the D3 vdW correction has some inconsistencies:

- you use PBE as reference functional (not BLYP?)
- you have a small system, long range correction should not be used
  ( this simulates a uniform system)

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: jia 
Sent by: cp... at googlegroups.com
Date: 08/10/2015 07:13PM
Subject: [CP2K:6890] Why the trajecoty of na atom is fixed ?

figure 1


Hello,The figure 1 is the result of DFTMD of a model system (2H2O - 2Na )  using CP2K 2.6. The trajectory of all atoms is shown here.As you can see from the trajectory, the water molecules is moving  during the 3 ps time period, but the Na atoms not. It seems that they are fixed. I have tried other systems (2H2O-2Li, 2H2O-2Cl) with similar input , no atoms is fixed there. (see figure 2)

figure 2

Could someone please suggest me where is wrong in the simulation?  The input file is as follows. Thanks!
Best regards,jia

input:
&FORCE_EVAL  METHOD QS  &DFT    BASIS_SET_FILE_NAME ./BASIS_MOLOPT    POTENTIAL_FILE_NAME ./GTH_POTENTIALS    &MGRID      CUTOFF 300    &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      5.0E-7     MAX_SCF 300
    &END SCF    &XC      &XC_FUNCTIONAL BLYP      &END XC_FUNCTIONAL      &vdW_POTENTIAL         DISPERSION_FUNCTIONAL PAIR_POTENTIAL         &PAIR_POTENTIAL            TYPE DFTD3            CALCULATE_C9_TERM .TRUE.            REFERENCE_C9_TERM .TRUE.            LONG_RANGE_CORRECTION .TRUE.            PARAMETER_FILE_NAME ./dftd3.dat            REFERENCE_FUNCTIONAL PBE            R_CUTOFF 8.            EPS_CN 0.01         &END PAIR_POTENTIAL      &END vdW_POTENTIAL    &END XC  &END DFT  &SUBSYS    &CELL      ABC 31.00 15.6404 15.6404    &END CELL    &COORD      Na    1.2962887499096894E+01    1.2295273153310035E+01    1.4208821655264259E+01      Na    1.2291144356361610E+01    4.3563867602355567E-02    7.9483474865053152E+00      O    2.2241968510425036E+00    4.5518135434738101E+00    6.5536411797903718E+00      H    2.4867064046620353E+00    4.7403384589029143E+00    7.4756836487242460E+00      H    1.8258611320965084E+00    3.6350263378980761E+00    6.4892048508476918E+00      O    3.7704893907956558E+00    9.5503054982719924E+00    1.2806596984910234E+01      H    4.0764009642940087E+00    1.0180496826699695E+01    1.2115328686085089E+01      H    2.9239079442135907E+00    9.2048384808321888E+00    1.2405445167394735E+01    &END COORD    &KIND H      BASIS_SET DZVP-MOLOPT-SR-GTH      POTENTIAL GTH-BLYP-q1    &END KIND    &KIND O      BASIS_SET DZVP-MOLOPT-SR-GTH      POTENTIAL GTH-BLYP-q6    &END KIND    &KIND I      BASIS_SET DZVP-MOLOPT-SR-GTH      POTENTIAL GTH-BLYP-q7    &END KIND    &KIND Li      BASIS_SET DZVP-MOLOPT-SR-GTH      POTENTIAL GTH-BLYP-q3    &END KIND    &KIND Na      BASIS_SET DZVP-MOLOPT-SR-GTH      POTENTIAL GTH-BLYP-q9    &END KIND  &END SUBSYS&END FORCE_EVAL
&GLOBAL  PROJECT 2w_2Na  RUN_TYPE MD  PRINT_LEVEL HIGH&END GLOBAL
&MOTION  &GEO_OPT    TYPE minimization    OPTIMIZER BFGS    MAX_ITER 20  &END GEO_OPT
  &MD    &THERMOSTAT      &NOSE        LENGTH 3        YOSHIDA 3        TIMECON 1000.        MTS 2      &END NOSE    &END THERMOSTAT    ENSEMBLE NVT    STEPS 1000000    TIMESTEP 0.5    TEMPERATURE 330.0    TEMP_TOL 80  &END MD
  &PRINT   &TRAJECTORY     &EACH       MD 1     &END EACH   &END TRAJECTORY   &VELOCITIES ON     &EACH       MD 1     &END EACH   &END VELOCITIES   &FORCES ON     &EACH       MD 1     &END EACH   &END FORCES
   &RESTART_HISTORY     &EACH       MD 1000     &END EACH   &END RESTART_HISTORY   &RESTART     BACKUP_COPIES 1     &EACH       MD 1     &END EACH   &END RESTART  &END PRINT&END MOTION




-- 

You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at http://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.