[Wien] LDA+U

[thomas.mazet]

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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-- 
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