The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

As Matthieu said, you should include logouts and the description of the
architecture you have compiled.. did you try the spin tutorial and got
the same results?

I bet you are talking about the SO splitting along the (111) direction,
right?.. did you check on the logout if the number of bands did really
increase? and if the number of bands around gamma and fermi energy were
correct? .. remember that in order to look at the degeneracy sometimes
you have to look by using a "microscope"..
for example.. if you take a look at the
Louie's paper for Zincblende (PRB vol 43, 4286(1991)), you will see that
the splitting is really small and you have to take a look by using a large
number of K points around Gamma...

Regards

-aldo.


->
-> 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 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
->>
->
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-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero