[CP2K:2687] abnormal termination 0
alican
power... at gmail.com
Tue Apr 27 16:07:17 UTC 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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