[CP2K:2687] abnormal termination 0

alican power... at gmail.com
Tue Apr 27 18:07:17 CEST 2010


Hello,

I've been using an input file for geo_opt for a long while, but then i
changed it for a single point calculation to calculate some energies.
The problem is, when i turned my input back into the geo_opt input,
the job started not to run, giving an abnormal termination at step 0.

Other input files put on this site worked properly (thermostat etc.)
however, even though i put a correct input file (i put it to group
before for a freezing problem, then teo corrected it) i still
experience the same abnormal termination error, which i really don't
know how to overcome. My input file is now in a shape of:

&GLOBAL
  PROJECT ethanol
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_ITER 10
    OPTIMIZER BFGS
    &BFGS
    &END
  &END

  &CONSTRAINT
   &FIXED_ATOMS
    LIST 1 2 4
   &END
  &END CONSTRAINT
 &END MOTION

&FORCE_EVAL
  &PRINT
    &FORCES
    &END
  &END
  METHOD Quickstep
  &DFT
    CHARGE 0
    &QS
      METHOD PM6
      &SE
        &COULOMB
          CUTOFF [angstrom]  50.0
        &END
        &EXCHANGE
          CUTOFF [angstrom]  50.0
        &END
      &END
    &END QS
    &SCF
      MAX_SCF 100
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &MIXING
          ALPHA 0.1
      &END
      &OT
        LINESEARCH 3PNT
        MINIMIZER CG
        PRECONDITIONER NONE
      &END
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END
      &PRINT
        &RESTART OFF
&END
        &RESTART_HISTORY OFF
        &END
      &END
    &END SCF
  &END DFT

  &SUBSYS
    &CELL
      ABC [angstrom] 50.0 50.0 50.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORDINATE XYZ
      COORD_FILE_NAME ethanol.xyz
      CONNECTIVITY OFF
    &END
    &PRINT
      &KINDS
        SE_PARAMETERS
        BASIS_SET
        POTENTIAL
      &END KINDS
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL

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