[Wien] LDA+U

Yushan Wang wys at UDel.Edu
Thu Aug 19 20:07:32 CEST 2004


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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