[Wien] LDA+U

[Yushan Wang]

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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