[Wien] LDA+U

[Stefaan Cottenier]

What I know for sure is that the UG explicitely allows this: see page 
80, comment after the description of line 5 of case.inorb. But I never 
did this myself (Thomas, yes, I remember you once mentioned your 
suspicion about this). From the description is the UG, it is not clear 
whether the U,J for the same atom should be written in one line:

U1 J1 U2 J2

or in two lines:

U1 J1
U2 J2

Mabye the UG can be made more explicit on this point? And you can 
check whether maybe a wrong such format is the origin of your problem.

Stefaan


> hi, thanks for your email.
> but long before, Stefaan said it could do.
> 
> yushan
> 
> On Fri, 20 Aug 2004, thomas.mazet wrote:
> 
> >
> > Dear Yushan,
> >
> >  Did you try to apply U simulatneously to 4f and 5d states of Nd ??
> If I
> > remember well my own experience it is not possible to use orbital
> > dependent potentials for more than one l value per atom (but I'm
> not
> > very experienced...)Maybe it is the reason for your trouble?
> >
> > Thomas
> > >
> > > Dear users,
> > >
> > > the configuration of Nd the Xe 4f4 6s2,and in case.inst, its
> structure
> > > is as follows:
> > > Nd
> > > Xe 4 5
> > > 4, 3,3.0  N
> > > 4, 3,0.0  N
> > > 4,-4,0.0  N
> > > 4,-4,0.0  N
> > > 5, 2,1.0  N
> > > 5, 2,0.0  N
> > > 6,-1,1.0  N
> > > 6,-1,1.0  N
> > > . In case,in1c,its structure is
> > >
> > >
> > >  0.30  6    0
> > >  0    0.30      0.000 CONT 1
> > >  0   -2.95      0.005 STOP 1
> > >  1   -1.48      0.010 CONT 1
> > >  1    0.30      0.000 CONT 1
> > >  3    0.30      0.010 CONT 1
> > >  2    0.30      0.010 CONT 1
> > >
> > > the LDA +U calculation for L=3 is ok,but it fails for L=2. the
> error shows
> > > at the -orb process just after lapw0.
> > >
> > > your help willbe highly appreciated.
> > >
> > > yushan
> > >
> > > _______________________________________________
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> > > Wien at zeus.theochem.tuwien.ac.at
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> > >
> >
> > --
> > Thomas MAZET
> > Laboratoire de Chimie du Solide Minéral (UMR 7555)
> > Université Henri Poincaré-Nancy I
> > BP 239 54506 Vandoeuvre les Nancy Cedex
> > FRANCE
> > Tel.: +33-(0)3-83-68-46-77
> > Fax : +33-(0)3-83-68-46-11
> >
> >
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> >
> 
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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be