no convergence blues with bulk sio2

vweber valer... at hotmail.com
Fri Aug 3 16:02:39 CEST 2007


Alex,
you may try:
- PRECONDITIONER FULL_ALL,
- to restart from a previously converged SCF with, say, a SVZ basis
set,
- MINIMIZER CG is usualy slower but better for difficult cases,
- the MOLOPT basis sets which have small cond(S) number.
Good luck!
Valery






On Aug 3, 3:06 am, Axel <akoh... at gmail.com> 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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