single output file with defined name
Nguyen Huu Chuong
nguyen.h... at gmail.com
Thu May 24 10:13:15 UTC 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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