[CP2K:2688] abnormal termination 0

Teodoro Laino teodor... at gmail.com
Tue Apr 27 18:27:28 CEST 2010


First attach the xyz file.
Second: did you recompile in the meanwhile ? Did you update ? Did you  
go to holidays ?

No complete information No help.

---------------------------------------------
Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com
---------------------------------------------

On 27 Apr 2010, at 18:07, alican <power... at gmail.com> wrote:

> 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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