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[ha sa <ha_sadi@yahoo.com>]

Dear Dr. Pierre-Matthieu Anglade,

 

 I tried to raise nband and it finally worked using 45 bands. Thank you very much for your help.

Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

No, if they were enough bands.
You might check that by looking at the occupations numbers for each k-points.
However, when using iprcel 45 more bands means better convergence.

On 3/12/07, ha sa wrote:
> Hi,
>
> Thank you very much for your reply, I'll try 38 bands instead of 36 and I'll
> tell you the result,
> I hope it will work. I want to make sure of another point, to my knowledge
> changing the number of bands does not change the bulk energy nor the fermi
> energy (please correct me if this is wrong), does it change quantities like
> surface energy, surface relaxations, and electrosatatic potential energy
> (supercell-supercell electrostatic interaction)?
>
> Thank you once again.
> Hanan
>
> Anglade Pierre-Matthieu wrote:
> 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 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
>
>
>
> ________________________________
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>
>


--
Pierre-Matthieu Anglade

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