The ABINIT Users Mailing List ( CLOSED )

["Cheng Daojian" <chengdaojian@gmail.com>]

Dear Dr. Pierre-Matthieu Anglade,

Thanks for your help.
I have used your setting. It seems that the energy of the free Ni surface can 
converge. However, the system of a single carbon on the same surface didnot 
converge. What should I do? Is it useful to saturate one of the surface with 
hydrogen? 
                                
Best wishes,
Cheng Daojian
chengdaojian@gmail.com
2009-06-26
----------------------------------------
Physique des Solides Irradiés et des Nanostructures, 
CP234, Université Libre de Bruxelles
Bd Du Triomphe, B-1050 Bruxelles, Belgium
----------------------------------------
============ 2009-06-25 15:08:23 ============
>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
>

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