single output file with defined name

Nguyen Huu Chuong nguyen.h... at gmail.com
Thu May 24 12:13:15 CEST 2012


Hello,
I am still learning how to use cp2k and I would like to print the
forces in a single files with the name "work.frc". However at every
run I get lots of small files:
PROJECT-1.restart
PROJECT-1.restart.bak-1 to PROJECT-1.restart.bak-3
PROJECT-BFGS.Hessian
PROJECT-RESTART.wfn
PROJECT-RESTART.wfn.bak-1 to PROJECT-RESTART.wfn.bak-3
PROJECT-pos-1.xyz
PROJECT-work.frc-1_0.xyz to PROJECT-work.frc-1_13.xyz

What is wrong in my input file?
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      &MIXING
        METHOD DIRECT_P_MIXING
        ALPHA 0.4
      &END
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE3_smooth
        XC_SMOOTH_RHO SPLINE2
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &COORD
   H          0.4981961107       -0.3770945797        1.3666688006
   O          0.4999225435        0.6139278384        0.4293782021
   H          0.4982568408        1.5974998458        1.3759387319
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
  &PRINT
    &FORCES
      FILENAME work.frc
      ADD_LAST numeric
    &END FORCES
  &END PRINT
&END FORCE_EVAL
&GLOBAL

  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

Yours,

Nguyen Huu Chuong
Institut für Festkörpertheorie
Westfälische Wilhelms-Universität
Wilhelm-Klemm-Straße 10, 48149 Münster
nguyen.h... at uni-muenster.de
>http://www.uni-muenster.de/Physik.FT/


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