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

Hi,

The difficult convergence may be due to the fact you now have :
surface + spin + metal...
You could try various mix of the following :
diemac  100
diemix  0.2
nline  16
npulayit  30
nstep  100
Hopefully it will help.

regards

PMA

On Thu, Jun 25, 2009 at 12:55 PM, <chengdaojian@gmail.com> wrote:
> Dear All Users,
>
> I try to understand the adsorption of the single carbon on Ni(111) surface. 
> I
> used spin-polarized calculations and PAW pseudopotentials. The PAW
> pseudopotentials come from the Abinit.org web (Ni.atompaw.gga.paw and
> C-GGA-uspp.paw). I can get the accurate Ni lattice constant. PBE gives a 
> value
> of 3.52 A, which concides with the experimental value.
>
> Then I try to study the adsorption of the single carbon on Ni(111) surface 
> as
> follows. It seems it doesnot work, and the energy doesnot converge. Please 
> find
> the input as follows.
>
> rprim
>  1.41421356  .0000000  .000000
>  -0.70710678 1.2247448  .000000
>   .000000    .000000  5.1961524
>
> occopt 7
> tsmear 0.01
> kptopt 1          # Option for the automatic generation of k points, taking
>
> #Definition of the atom types
> ntypat 2          # There is only one type of atom
> znucl 28 6         # The keyword "znucl" refers to the atomic number of the
>                  # to the type(s) of atom. Here, the only type is Aluminum
> ngkpt  4 4 1
> nshiftk 1
> shiftk  0.5 0.5 0.5
>
> #Definition of the unit cell
> acell 3*6.6567
> chkprim = 0
>
> #Definition of the atoms
> natom 21        # Three atoms per cell: three aluminum layers and some 
> vacuum
> typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2    # These atoms are of 
> type 1,
> that is, Aluminum
> xred
>   .00000000   .00000000   .00000000
>   .50000000   .00000000   .00000000
>   .00000000   .50000000   .00000000
>   .50000000   .50000000   .00000000
>   .33333333   .16666667   .11111111
>   .83333333   .16666667   .11111111
>   .33333333   .66666667   .11111111
>   .83333333   .66666667   .11111111
>   .16666667   .33333333   .22222222
>   .66666667   .33333333   .22222222
>   .16666667   .83333333   .22222222
>   .66666667   .83333333   .22222222
>   .00000111   .00000111   .33333333
>   .50000111   .00000111   .33333333
>   .00000111   .50000111   .33333333
>   .50000111   .50000111   .33333333
>   .33333111   .16666167   .44444444
>   .83333111   .16666167   .44444444
>   .33333111   .66666167   .44444444
>   .83333111   .66666167   .44444444
>   .00000111   .50000111   .55555555
> natfix 12
> iatfix 1 2 3 4 5 6 7 8 9 10 11 12
>
> #The relaxation
> ionmov 3
> tolmxf 5.0d-4
> ntime 200
>
> #Exchange-correlation functional
> #ixc 11            # LDA Teter Pade parametrization
> ecut 26         # Maximal kinetic energy cut-off, in Hartree
>
> pawecutdg 50.
> getwfk -1
> prteig 0 prtden 0
> optforces 2
>
> nsppol 2
> spinat 0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 4
>       0.0 0.0 0
> #Definition of the SCF procedure
> nstep 50          # Maximal number of SCF cycles
> toldfe 1.0d-6
>
> I hope you can give me some advice.
>
> Thank you very much.
>
> Best wishes,
> Cheng Daojian
> chengdaojian@gmail.com
> 2009-05-26
> ----------------------------------------
> Address: Physique des Solides Irradiés et des Nanostructures,
> CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles,
> Belgium
> tel +32-2-650.57.36, fax +32-2-650.52.27
> E-mail: chengdaojian@gmail.com; dcheng@ulb.ac.be
> Office: Campus de la Plaine, Bat. NO, niveau 3
> CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles,
> Belgium
> ----------------------------------------
>
>



-- 
Pierre-Matthieu Anglade