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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Hi Pierre-Matthieu: isn't this a bit strange, getting AFM nickel? It
could be an effect of the small slab (no bulk behavior) but strange
all the same. What is the final magnetization you get?

cheers

Matthieu



On Thu, Jul 2, 2009 at 11:37 AM, Anglade
Pierre-Matthieu<anglade@gmail.com> wrote:
> 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
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500