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

Hi,
I think you are meeting the usual problem of starting point when
performing a spin polarized calculation.
I've tried to change it (spinat) and have been able to reach
selfconsistency with the joined input (I've changed the cutoff for
speed reasons yet I don't expect much effect of that on self
consistency). The convergence is quite slow yet it gets far enough...
And it is obviously faster for later optimization steps.


rprim
  .70710678  .0000000  .000000
 -0.35355339 0.6123724  .000000
  .000000    .000000  5.1961524

occopt 7

tsmear 0.01
kptopt 1

#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
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 6
typat 1 1 1 1 1 2
xred
  .00000000   .00000000   .00000000
  .33333333   .66666667   .11111111
  .66666667   .33333333   .22222222
  .00000000   .00000000   .33333333
  .33333333   .66666666   .44444444
  .33333333   .66666666   .55000000

natfix 3
iatfix 1 2 3

#The relaxation
ionmov 3
tolmxf 5.0d-4
ntime 200
ixc 11
#ecut 26
ecut 16
#pawecutdg 50.
pawecutdg 32

getwfk -1
prteig 0 prtden 0
optforces 2

nsppol 2
spinat 0.0 0.0 1
      0.0 0.0 -1
      0.0 0.0 1
      0.0 0.0 -1
      0.0 0.0 1
      0.0 0.0 -1
#Definition of the SCF procedure

diemac  50
diemix  0.1
iscf 7
pawovlp -1
nline  16
npulayit  50
nstep  600
toldff 1.0d-5


On Wed, Jul 1, 2009 at 10:25 AM, <chengdaojian@gmail.com> wrote:
> Dear All Users,
>
> I try to understand the adsorption of the single carbon on Ni(111) surface
> using spin + paw. I can get the reasonable result for free Ni surface, but 
> the
> system with the carbon still can not converge by changing different 
> settings.
>
> Dr. Pierre-Matthieu Anglade suggests that I should use "iprcel 45", but it
> seems that only iprcel=0 is allowed for nsppol >= 2. Is it right?
>
> I hope you can give me some advice.
>
> (t11.in)
> rprim
>   .70710678  .0000000  .000000
>  -0.35355339 0.6123724  .000000
>   .000000    .000000  5.1961524
>
> occopt 7
> tsmear 0.01
> kptopt 1
>
> #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
> 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 6
> typat 1 1 1 1 1 2
> xred
>   .00000000   .00000000   .00000000
>   .33333333   .66666667   .11111111
>   .66666667   .33333333   .22222222
>   .00000000   .00000000   .33333333
>   .33333333   .66666666   .44444444
>   .33333333   .66666666   .55000000
>
> natfix 3
> iatfix 1 2 3
>
> #The relaxation
> ionmov 3
> tolmxf 5.0d-4
> ntime 200
> ixc 11
> ecut 26
>
> 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 0
> #Definition of the SCF procedure
>
> diemac  100
> diemix  0.2
> iscf 17
> pawovlp -1
> nline  16
> npulayit  30
> nstep  200
> toldff 1.0d-5
>
> (t1x.files)
> t11.in
> t1x.out
> t1xi
> t1xo
> t1x
> ../../Psps_for_tests/Ni.atompaw.gga.paw
> ../../Psps_for_tests/C-GGA-hard.paw
>
> 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
> ----------------------------------------
>
>



-- 
Pierre-Matthieu Anglade