[CP2K:4957] SE MD in CP2K

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

Hi

that paper uses a special NDDO version adapted for periodic systems.
To do such a calculation you need a section like this

   &DFT
    &QS
      METHOD PNNL
      &SE
        SCP T
        INTEGRAL_SCREENING SLATER
      &END
    &END QS
    &SCF
      &OUTER_SCF
#       TYPE SCP
        EPS_SCF 1.0E-8
        MAX_SCF 20
      &END OUTER_SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-8
      MAX_SCF 20
      &OT T
        MINIMIZER DIIS
        SCP_NDDO T
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
  &END DFT

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: bharat 
Sent by: cp... at googlegroups.com
Date: 02/18/2014 09:07PM
Subject: [CP2K:4957] SE MD in CP2K

Hello Everyone,

I am trying to reproduce the results published on J. Phy. Chem. A by G. Murdachaew et al. (http://pubs.acs.org/doi/abs/10.1021/jp110481m). I used the similar control parameters described in the paper. The simulation is for 64 water molecules. After 30 steps, structure is terribly going wrong. O-H distance increases too much (>3Angstrom).

The initial coordinates are used from http://pubs.acs.org/doi/abs/10.1021/jz401931f. 
Please find  input file, output file, and dcd file here. https://drive.google.com/folderview?id=0B56PcAs22G9NdEd4eWh3ekFTd3c&usp=sharing
 

Can anyone help me to figure out where I am doing wrong?


Thank you.

Bharat 

@SET CURR_I  01

#@SET SEED     1000
 &EXT_RESTART
 RESTART_FILE_NAME              ./wt_bk_AM101-1.restart
 &END EXT_RESTART
&GLOBAL
  PROGRAM_NAME                 CP2K
  PROJECT_NAME                 wt_bk_AM1${CURR_I}
  RUN_TYPE                     MD
#  SEED                         ${SEED}
  PREFERRED_FFT_LIBRARY        FFTW
# ECHO_INPUT                   YES
  PRINT_LEVEL                  LOW
  SAVE_MEM
&END GLOBAL

&MOTION
#  &PRINT
#    &FORCES
#      FORMAT XMOL
#    &END FORCES
#  &END PRINT
  &MD
    ENSEMBLE                   NVT
    STEPS                      10000
    TIMESTEP                   0.50
    TEMPERATURE                300   
    &THERMOSTAT
      TYPE                     NOSE
      REGION                   MASSIVE
      &NOSE
        LENGTH                 3
        YOSHIDA                3
        TIMECON                100
        MTS                    2
      &END NOSE
    &END THERMOSTAT
    &THERMAL_REGION
      &PRINT
        &TEMPERATURE
          &EACH
            MD                 1
          &END EACH
        &END TEMPERATURE
      &END PRINT
    &END THERMAL_REGION
    &PRINT
      &ENERGY
        &EACH
          MD                   1
        &END EACH
      &END ENERGY
    &END PRINT
  &END MD

  &PRINT
    &RESTART
      &EACH
        MD                     1
      &END EACH
    &END RESTART
    &RESTART_HISTORY           OFF
    &END RESTART_HISTORY

    &TRAJECTORY                LOW    
      FORMAT                   DCD
      &EACH
        MD                     1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES                OFF
    &END VELOCITIES
    &FORCES
    &END FORCES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD QS

  &DFT
    &SCF
      SCF_GUESS                ATOMIC
      EPS_SCF                  1.0E-7
      MAX_SCF                  5000
      &OUTER_SCF
        MAX_SCF                10
      &END OUTER_SCF
      &OT
# Mingshun's scheme for PM6
        PRECONDITIONER         FULL_SINGLE_INVERSE
        MINIMIZER              DIIS
        N_DIIS                 9
      &END OT
      &PRINT
        &RESTART
          &EACH
            MD                 1
          &END EACH
        &END RESTART
        &RESTART_HISTORY       OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF

    &QS
      METHOD                   PM3
# My scheme
      EPS_DEFAULT              1.0E-12
      EXTRAPOLATION            ASPC
      EXTRAPOLATION_ORDER      3
      &SE
#         &PARAMETER
#         @INCLUDE PARAM
#        &END PARAMETER
         &COULOMB
           CUTOFF       10.0
           RC_RANGE      0.5
#          RC_TAPER      2
         &END COULOMB
         &SCREENING
           RC_RANGE      0.5
         &END SCREENING
         &LR_CORRECTION
           CUTOFF       6.0
           RC_RANGE     0.5
         &END LR_CORRECTION
         &EXCHANGE
          CUTOFF       8.0
          RC_RANGE     0.5
          &END EXCHANGE
      &END SE
    &END QS
    &MGRID
      COMMENSURATE
#      CUTOFF                   280
    &END MGRID
    &POISSON
      POISSON_SOLVER           PERIODIC
      PERIODIC                 XYZ
      &EWALD
        &MULTIPOLES
         MAX_MULTIPOLE_EXPANSION QUADRUPOLE
        &END MULTIPOLES
        EWALD_TYPE EWALD
        ALPHA               0.5
        GMAX                31
      &END EWALD
    &END POISSON

    &PRINT
      &E_DENSITY_CUBE
        &EACH
          MD                   1
        &END EACH
      &END E_DENSITY_CUBE
    &END PRINT
  &END DFT

  &SUBSYS
    &CELL
      ABC                      12.4138 12.4138 12.4138
      PERIODIC                 XYZ 
    &END CELL
     &COORD
........................................
.........................................
........................................
.......................................
........................................
       &END COORD
  &END SUBSYS
&END FORCE_EVAL

  
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