[Wien] Problem in LDA+U calculation

by **Algerien1970** Mon 29 Jun - 13:35

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Dear All,

I am doing a scf calculation for a particular non-collinear spin configuration.
A am using LDA+U method. When I use the following case.inorb and case.indmc
files:
-----------case.inorb-------------

1 3 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 3
2 1 3
3 1 2
1 nsic 0..AMF, 1..SIC, 2..HFM
0.65 0.07 U J (Ry)
0.65 0.07
0.45 0.07

-----------case.indmc--------

-9. Emin cutoff energy
3 number of atoms for which density matrix is calculated
1 1 3 index of 1st atom, number of L's, L1
2 1 3 dtto for 2nd atom, repeat NATOM times
3 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index

the program executes properly without any error. However when I use the other
set of case.inorb and case.indmc files:

-----------case.inorb---------

1 3 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 2 3 2
2 2 3 2
3 1 2
1 nsic 0..AMF, 1..SIC, 2..HFM
0.65 0.07
0.45 0.07 U J (Ry)
0.65 0.07
0.45 0.07
0.45 0.07

----------case.indmc----------

-9. Emin cutoff energy
3 number of atoms for which density matrix is calculated
1 2 3 2 index of 1st atom, number of L's, L1
2 2 3 2 dtto for 2nd atom, repeat NATOM times
3 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index

the program stops by giving the error: error in Vorb. It is not writing
case.vorbup/dn files. In the next set I just use U at the d states as well as
at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve
this problem.

Waiting for suggestions.

Best,
Hena

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