[CP2K:1341] Minimization bug
Laino Teodoro
teodor... at gmail.com
Mon Sep 15 12:50:21 UTC 2008
Dear Roberto (??),
Few guess (maybe not enough) on what you posted at the end of the
message.
Maybe (MAYBE) if you attach the coordinates and all necessary info in
order to reproduce
your error (MAYBE) you will get some more useful help.
I will try to be as clear as possible: this kind of messages are
totally useless. Pieces of
input files are as useless as sending spam.
Teo
> ## INPUT ##
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> CHARGE +2
> &MGRID
> CUTOFF 280
280 may not be enough for BLYP.. did you check it?
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-8
do you have an idea of what 1.0E-8 means?
Standard value is 1.0E-12.. and if it was set to this value maybe
there's a reason..
who told you to use 1.0E-8????????
> &END QS
> &SCF
> &OT
> PRECONDITIONER FULL_SINGLE_INVERSE
the standard MINIMIZER is CG
and maybe 40 steps are not enough for LS/CG in a single SCF..
why not using 60?
> &END OT
> MAX_SCF 40
> &OUTER_SCF
> MAX_SCF 5
> &END OUTER_SCF
> SCF_GUESS ATOMIC
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> ABC 35.0 35.0 35.0
Quite big cell.. should you use maybe a poisson_solver with decoupling?
think about it.
> UNIT ANGSTROM
> &END CELL
>
> &COORD
> XXXCOORDXXX
Very interesting coordinates.. I tried to run them but I had some
problem..
> &END COORD
> &KIND H
> BASIS_SET TZV2P-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
> &KIND C
> BASIS_SET TZV2P-GTH
> POTENTIAL GTH-BLYP-q4
> &END KIND
> &KIND N
> BASIS_SET TZV2P-GTH
> POTENTIAL GTH-BLYP-q5
> &END KIND
> &KIND O
> BASIS_SET TZV2P-GTH
> POTENTIAL GTH-BLYP-q6
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
>
>
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