The ABINIT Users Mailing List ( CLOSED )

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

Which pseudopotential are you using? It must be an HGH, or a
Troullier-Martins with added relativistic corrections (which is not on
the web site, as far as I know) to have the SO term. Just turning on
nspinor 2 will make the calculation with spinorial wf, but the SO part
will be turned on according to what is found in the psp file (this is
actually governed by so_psp, which is by default determined by the
data in the psp file).

Matthieu

On Fri, May 15, 2009 at 10:58 AM, Flamingo Chu <zhuxg02@hotmail.com> wrote:
> Dear all,
>      I am new to abinit programme. And here I have a problem when
> do spin-orbit calculations. When I switch on spin-orbit
> calculation by setting nspinor=2, the calculated bands are not splitted
> as they should be.
>      For example, I have use the following pb.in file to calculate tha band
> structure of bulk lead (pb), but the calculated bands are not split at the
> Gamma point.
>
> ==============
>
> # Pb crystal - FCC
>
> # number of dataset
>  ndtset 2 #udtset 5 5
> # getwfk -1
>
> # spinor option
> nspinor? 2
> # usepaw 1
> # pawspnorb 1
> # intxc 1
>
> # occupation
> occopt 7
> tsmear 0.04
>
> # k-points
> kptopt1 1
> ngkpt1 6 6 6
> nshiftk1 4
> shiftk1 0.5 0.5 0.5
>        0.5 0.0 0.0
>        0.0 0.5 0.0
>        0.0 0.0 0.5
> prtden1 1
>
> # for band cal
> iscf2 -2
> getden2 -1
> kptopt2 -3
> nband2 30
> ndivk2 10 12 17
> kptbounds2 0.5 0.0 0.0
>            0.0 0.0 0.0
>            0.0 0.5 0.5
>            1.0 1.0 1.0
> tolwfr2 1.0d-12
> enunit2 1
>
> # lattice parameters
> acell 3*9.14
> rprim 0.0 0.5 0.5
>       0.5 0.0 0.5
>       0.5 0.5 0.0
>
> # optimization of lattice constants
> #optcell 1
> #ionmov 3
> #ntime 20
> #dilatmx 1.05
> #ecutsm 0.5
>
> # types of atoms
> ntypat 1
> znucl 82
>
> # info of atoms
> natom 1
> typat 1
> xred
>       0.0 0.0 0.0
>
> # planewave basis set
> ecut 20
>
> # exchange-correlation
> # ixc 2
>
> # SCF procedure
> nstep 25
> toldfe 1.0d-7
> ==============
>
>     All your advices will be greatly appriciated.
>
>     Best regards
>
> Xiegang Chu
>
>
>
> ________________________________
> What can you do with the new Windows Live? Find out



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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