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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

I'm not quite sure yet I think this may be the result of using too few
bands in your otherwise nicely configured calculation.
I've not tryed your input file but would you mind telling us what the
result is if you increase nband (Nelectron/2+Nnucleus/2+2  for
instance) ?

Regards

PMA

On 3/11/07, ha sa <ha_sadi@yahoo.com> wrote:
> Dear abinit users,
>  I'm performing slab calculations for Ir(110) surface using seven atomic
> layers, and 32 vacuum layers, using GGA-PBE PP, with abinit sequential
> version 4.6.2, after 3 Broyden steps I got the following error,
>
>  hermit:
>   Input Hermitian matrix has nonzero absolute Im part on diagonal:
>   for component    33 Im part is  2.954699928090E-02.
>
>  hermit:
>   Input Hermitian matrix has nonzero relative Im part on diagonal:
>   for component    33 Im part is  2.954699928090E-02, Re part is
> -8.493905823782E+04.
>
>  newocc : BUG -
>   It was not possible to find Fermi energy in 60 bissections.
>   nelecthi=  6.30000000000151E+01, and nelectlo=  6.29999999999968E+01.
>   Action : contact ABINIT group.
>
> attached is my input file, and there was no problem with the same job with
> LDA-Teter Pade PP,any help?
>
> Thanks
> Hanan
>
>
>  ________________________________
>  Don't get soaked. Take a quick peek at the forecast
>  with theYahoo! Search weather shortcut.
> --0-276051929-1173614509=:13194--
>
>
> # Crystalline iridium : computation of the total energy
> #
> # Determination of the surface energy of iridium  :
> # Relaxation 110 surface
>
> #Definition of the unit cell
> acell  3*7.36  # Lattice parameters of bulk iridium
>
> rprim  0.707106781 0.0 0.0     #unit cell consists of 5 Ir layers and 7
> vacuum layers
>        0.0 1.0 0.0              #each contributes with acell/2*sqrt(2)
>        0.0 0.0 13.43502884
> iprcel 45
>
> #Definition of occupation numbers
> occopt 4
> tsmear 0.02
>
> #Definition of the k-point grid
> kptopt 1          # Option for the automatic generation of k points, taking
>                   # into account the symmetry
> ngkpt  12 12 1
> nshiftk 2
> shiftk  0.5 0.0 0.0
>         0.0 0.5 0.0
>
> #Definition of the atom types
> ntypat 1          # There is only one type of atom
> znucl 77          # The keyword "znucl" refers to the atomic number of the
>                   # possible type(s) of atom. The pseudopotential(s)
>                   # mentioned in the "files" file must correspond
>                   # to the type(s) of atom. Here, the only type is Aluminum
>
>
> #Definition of the atoms
> natom 7           # 5 atoms per cell: 5 aluminum layers and seven vacuum
> typat 7*1         # These atoms are of type 1, that is, iridium
> xcart
>      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>      2.6021529548E+00  3.6800000000E+00  2.6021529548E+00
>      0.0000000000E+00  0.0000000000E+00  5.2043059095E+00
>      2.6021529548E+00  3.6800000000E+00  7.8064588643E+00
>      0.0000000000E+00  0.0000000000E+00  1.0408611819E+01
>      2.6021529548E+00  3.6800000000E+00  13.01076477
>      0.0000000000E+00  0.0000000000E+00  15.61291773
>
> #Exchange-correlation functional
> ixc 11           # gga fhi
>
> #Definition of the planewave basis set
> ecut  30.0         # Maximal kinetic energy cut-off, in Hartree
>
> #The relaxation
> ionmov 3
> tolmxf 5.0d-5
> ntime 100
>
> #Definition of the SCF procedure
> iscf 3
> nstep 100          # Maximal number of SCF cycles
> toldff 5.0d-6
> prtpot 2


--
Pierre-Matthieu Anglade