[CP2K:211] no convergence blues with bulk sio2

Teodoro Laino teodor... at gmail.com
Fri Aug 3 09:46:21 CEST 2007


Ciao Axel,

did you try CG in the OT MINIMIZER instead of DIIS?
Can you post what happens during the SCF? or attach the xyz file?
In this way I can work on that..

Thanks
teo
On 3 Aug 2007, at 03:06, Axel wrote:

>
> hi all!
>
> the following input fails to converge (either with OT set to ON or
> OFF).
> the exact same setting work very nicely with bulk h2o...
> does anybody have an idea where the problem could be?
>
> &GLOBAL
>   FFTLIB FFTW3
>   PROJECT sio2-liq-qs
>   RUN_TYPE MD
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
>   &MD
>     ENSEMBLE NVE
>     STEPS 1000
>     TIMESTEP 0.2
>     TEMPERATURE 4000.0
>     TEMPERATURE_TOLERANCE 100.0
>   &END MD
>   &PRINT
>     &TRAJECTORY
>     &END TRAJECTORY
>     &VELOCITIES OFF
>     &END VELOCITIES
>   &END PRINT
> &END MOTION
>
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     CHARGE 0
>     BASIS_SET_FILE_NAME GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>     &MGRID
>       CUTOFF 300
>     &END MGRID
>     &QS
>       WF_INTERPOLATION ASPC
>       EXTRAPOLATION_ORDER 3
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF      1.0E-6
>       MAX_SCF       30
>       WRITE_RESTART_EACH 0
>       &OT OFF
>         MINIMIZER DIIS
>         N_DIIS  7
>       &END OT
>       &OUTER_SCF
>         EPS_SCF 1.0E-6
>         MAX_SCF 5
>       &END
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>       &XC_GRID
>         XC_SMOOTH_RHO NN50
>         XC_DERIV NN50_SMOOTH
>       &END
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 14.257800 14.257800 14.257800
>       UNIT ANGSTROM
>     &END CELL
>     &TOPOLOGY
>       COORDINATE PDB
>       COORD_FILE_NAME sio2-liq.pdb
>     &END
>     &KIND Si
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND O
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
>
> >




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