[CP2K:2688] abnormal termination 0

[Teodoro Laino]

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
>
> -- 
> You received this message because you are subscribed to the Google  
> Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com 
> .
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en 
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.