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

From what you give us, there is no way to know.You should be following
the nettiquette http://wwwold.abinit.org/community/?text=netiquette
and send outputs and architecture.

Matthieu

2009/5/15 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
>> &gt ; 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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-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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