convergence of the electronic wavefunction for metal surface

[ires]

Hi,

thanks for the helpful replies! In the end, the mixing seemed to do
the trick, and the wave function converged nicely.

Inga



On Dec 1, 12:25 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi
>
> here is a SCF section we use for Rh(111) surfaces
>
>      &SCF
>        SCF_GUESS  RESTART
>        EPS_SCF 5.0E-7
>        MAX_SCF 500
>        ADDED_MOS 500
>        CHOLESKY INVERSE
>        &SMEAR  ON
>          METHOD FERMI_DIRAC
>          ELECTRONIC_TEMPERATURE [K] 300
>        &END SMEAR
>        &DIAGONALIZATION
>           ALGORITHM STANDARD
>        &END DIAGONALIZATION
>        &MIXING
>            METHOD BROYDEN_MIXING
>            ALPHA   0.1
>            BETA    1.5
>            NBROYDEN  8
>        &END
>        &PRINT
>          &RESTART
>            &EACH
>                QS_SCF 50
>            &END
>            ADD_LAST NUMERIC
>          &END
>        &END
>      &END SCF
>
> best regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
>
> On Tue, 1 Dec 2009, ires wrote:
> > Hi,
>
> > maybe someone can help me with this: I'm trying to perform a geometry
> > optimization of C2H2 on Cu(100), and I can't get the electronic SCF to
> > convergence without using OT (with OT it's no problem, but since it is
> > a metallic surface, I thought it's better not to use OT?)
> > I tried adding MOs and also smearing - here is one of the inputs I
> > used:
>
> > &FORCE_EVAL
> >  METHOD Quickstep
> >  &DFT
> >    BASIS_SET_FILE_NAME  /users/depart1/irespond/cp2k/BASIS_MOLOPT
> >    POTENTIAL_FILE_NAME /users/depart1/irespond/cp2k/GTH_POTENTIALS
> > #   RESTART_FILE_NAME ./cuc2h2_pbe-RESTART.wfn
> >    &MGRID
> >      CUTOFF 600
> >    &END MGRID
> >    &QS
> >      EPS_DEFAULT 1.0E-8
> >    &DISTRIBUTION
> >      SKIP_OPTIMIZATION TRUE
> >    &END DISTRIBUTION
> >    &END QS
> >    &SCF
> >      EPS_SCF 1.0E-7
> >      SCF_GUESS ATOMIC
> >      MAX_SCF 500
> >      ADDED_MOS 50
> >      &DIAGONALIZATION T
> >      &END DIAGONALIZATION
> >      &OUTER_SCF
> >         OPTIMIZER DIIS
> >         MAX_SCF 30
> >       &END OUTER_SCF
> >       &SMEAR
> >         METHOD FERMI_DIRAC
> >         WINDOW_SIZE 0.007349862
> >       &END SMEAR
> >    &END SCF
> >    &XC
> >     DENSITY_CUTOFF 1.0e-9
> >     &XC_GRID
> >      XC_SMOOTH_RHO SPLINE3
> >      XC_DERIV SPLINE3_SMOOTH
> >     &END XC_GRID
> >     &XC_FUNCTIONAL
> >      &PBE
> >      &END PBE
> >      &END XC_FUNCTIONAL
> >    &END XC
> >  &END DFT
> >  &SUBSYS
> >    &CELL
> >      ABC 7.3 7.3 18.65
> >    &END CELL
> >    &COORD
> > Cu         0.0000000000        0.0000000000        0.0000000000
> > Cu         1.8250000000        1.8250000000        0.0000000000
> > Cu         0.0000000000        3.6500000000        0.0000000000
> > Cu         1.8250000000       -1.8250000000        0.0000000000
> > Cu         3.6500000000        0.0000000000        0.0000000000
> > Cu        -1.8250000000        1.8250000000        0.0000000000
> > Cu         3.6500000000        3.6500000000        0.0000000000
> > Cu        -1.8250000000       -1.8250000000        0.0000000000
> > Cu        -1.8250000000        0.0000000000        1.8250000000
> > Cu         3.6500000000        1.8250000000        1.8250000000
> > Cu        -1.8250000000        3.6500000000        1.8250000000
> > Cu         3.6500000000       -1.8250000000        1.8250000000
> > Cu         1.8250000000        0.0000000000        1.8250000000
> > Cu         0.0000000000        1.8250000000        1.8250000000
> > Cu         1.8250000000        3.6500000000        1.8250000000
> > Cu         0.0000000000       -1.8250000000        1.8250000000
> > Cu         0.0027629890        0.1810678691        3.5521582796
> > Cu         2.0009703441        1.8306590329        3.7419132473
> > Cu         0.0012714586        3.5522008702        3.5509776811
> > Cu         1.6331335266       -1.8263840871        3.6506701186
> > Cu        -3.6527301762       -0.2667803211        3.6469179283
> > Cu        -1.9117113169        1.8216433088        3.8247004427
> > Cu        -3.6354479501       4.00316486646        3.6502743039
> > Cu        -1.5520623914       -1.7336304355        3.6519202615
> >  C        -3.6540423726        1.2728466111        5.0359160553
> >  C        -3.6577740344        2.5275816699        5.0430626704
> >  H        -3.6575062980        0.6958416548        5.9483529244
> >  H        -3.6560211188        3.0906730999        5.9596030311
> >    &END COORD
> >    &KIND Cu
> >      BASIS_SET DZVP-MOLOPT-SR-GTH
> >      POTENTIAL GTH-PBE-q11
> >    &END KIND
> >    &KIND C
> >      BASIS_SET TZV2P-MOLOPT-GTH
> >      POTENTIAL GTH-PBE-q4
> >    &END KIND
> >    &KIND H
> >      BASIS_SET TZV2P-MOLOPT-GTH
> >      POTENTIAL GTH-PBE-q1
> >    &END KIND
> >  &END SUBSYS
> > &END FORCE_EVAL
> > &GLOBAL
> >  PROJECT cuc2h2_pbe
> >  PREFERRED_FFT_LIBRARY FFTSG
> >  RUN_TYPE GEO_OPT
> >  PRINT_LEVEL LOW
> > &END GLOBAL
> > &MOTION
> >  &CONSTRAINT
> >    &FIXED_ATOMS
> >       LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
> >    &END FIXED_ATOMS
> >  &END CONSTRAINT
> >  &GEO_OPT
> >    MAX_ITER 300
> >    MAX_FORCE 1.E-7
> >    OPTIMIZER BFGS
> >  &END GEO_OPT
> > &END MOTION
>
> > Any help/tips/comments/suggestions would be greatly appreciated.
>
> > --
>
> > You received this message because you are subscribed to the Google Groups "cp2k" group.
> > To post to this group, send email to cp... at googlegroups.com.
> > To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> > For more options, visit this group athttp://groups.google.com/group/cp2k?hl=en.