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[<chengdaojian@gmail.com>]

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
----------------------------------------
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tel +32-2-650.57.36, fax +32-2-650.52.27
E-mail: chengdaojian@gmail.com; dcheng@ulb.ac.be
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