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[Flamingo Chu <zhuxg02@hotmail.com>]

Dear Matthieu,
      Thanks very much for your quick reply.
      I indeed used the HGH psp file. I used the HGH psp file in the abinit-5.7.3.tar.gz
package. And I am doubting whether there are problems when I compile the abinit
programme. I have correctly installed ifort, lapack and blas package before installing
abinit. I can do calculation without spin-orbit correctly. Then what is wrong?
       Best wishes.

Xiegang Chu

> Date: Fri, 15 May 2009 11:43:50 +0200
> From: matthieu.jean.verstraete@gmail.com
> To: forum@abinit.org
> Subject: Re: [abinit-forum] Spin-orbit calculation problems.
>
> 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 ma ke 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
> & gt;
> > # 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
>

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