[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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