[CP2K:2430] convergence of the electronic wavefunction for metal surface

[Juerg Hutter]

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.
>
> --
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