[Wien] Error in Vorb for f-orbitals

[Angelica]

Dear wien2k users,

 

I wish to do calculations for UN compound with LDA+U potential. After
studying the UG and the relevant issues in the mailing list I did a
calculations with SO which converged without problems. Afterwards I tried to
apply OP option to the f- and d-orbitals of Uranium, but unsuccessfully (the
result of this "experiment" was error). Form the mailing list I understood
that it is impossible to apply OP option for both states. However I don't
understand if it is a technical or a physical reason for that. 

 

When I apply OP option only for d-orbitals, the SCF calculations work fine.
But when I change d-orbitals to f-orbitals in both case.inorb and case.indm
files the SCF calculations stop with the following error:

start   (Thu Sep  8 13:31:01 IDT 2005) with lapw0 (30/40 to go)

 

    cycle 1     (Thu Sep  8 13:31:01 IDT 2005)  (30/40 to go)

 

>   lapw0       (13:31:01) 3.152u 0.039s 0:03.25 97.8%  0+0k 0+0io 0pf+0w

>   orb -up     (13:31:04) 0.005u 0.008s 0:00.01 0.0%   0+0k 0+0io 0pf+0w

 

>   stop error

 

 

The error is in the file uporb.error "Error in Vorb".

 

 

Here are case.inorb and case.indm files in my case:

 

UN_1.inorb

1  1  0                     nmod, natorb, ipr

PRATT  1.0                    BROYD/PRATT, mixing

  1 1 3                           iatom nlorb, lorb
<--for 2 instead of 3 the calculations work fine

  1                              nsic 0..AFM, 1..SIC, 2..HFM


   0.8  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

 

 

 UN_1.indm  

-9.                      Emin cutoff energy

 1                       number of atoms for which density matrix is
calculated

 1  1  3      index of 1st atom, number of L's, L1
<--for 2 instead of 3 the calculations work fine

 0 0           r-index, (l,s)index  

 

I removed .dmat files from the SCF and the output files before starting with
the calculations for f-states.

 

Please help me to solve this problem.

 

Thank you in advance,

Angelica.

 

 

 

 

 

 

 

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