[Wien] (no subject)

[Madhav Ghimire]

Dear Dr. Xavier and wien users,
    Thank you for your kind concern to my problem. Sorry for the incomplete
information. Let me complete my few queries and cases over which I am
concerned to:
(i) I am having one oxide compound with the presence of Pt atoms having 5d
states. Because of this, I want to implement U. For the said case, we
require case.indm and case.inorb as suggested in userguide. My edited
case.indm file is as shown below
-9.                      Emin cutoff energy
 2                       number of atoms for which density matrix is
calculated
 4  2  5      index of 1st atom, number of L's, L1
 5  2  5      dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)index
In this indm file (marked with red color), I could not understand how L's=1
and , L1=2 is taken in userguide. From the the userguide, L's corresponds
to number of l-values for which the density matrix should be calculated and
L1 is the l-values for which the density matrix should be calculated.
For the case of Pt which is 5d atom it has l=2 and n=5 with d=5 sublevels.
Hence I substituted as shown above. But, I did not understand whether L's
must be 2 or 5. Similar is for the case of L1. And, what about the r-index.
(ii) For case.inorb, below is the input value I tried to use
  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 2 5                          iatom nlorb, lorb
  2 2 5                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.1471 0.036        U J (Ry)   Note: we recommend to use U_eff = U-J and
J=0
   0.1471 0.036        U J
As in case.indm, I have similar type of problem. As mentioned in userguide,
nlorb; number of orbital moments for which exact exchange shall be
calculated
lorb: orbital numbers .
Here, I could not differentiate between the number of orbital moments and
orbital numbers. Does it mean the same or they are different.
Could you kindly help to correct this two files.
(iii) Can we fix the orbital moment of Pt.
(iv) Can we set the minimum energy to more than 400 eV as the ground state
energy of oxygen is approx. 400 eV.

Thank you in advance
M. P. Ghimire
NIMS, Japan

2012/4/18 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>

> **
> It seems that your message is incomplete.
> However, I am surprized to see nlorb = 5!
>
> If you are interested in "d" orbitals, nlorb should be 2, and if it is "f"
> orbitals, nlorb should be 3.
>
> Best Regards
>
> Xavier
>
>
>
>
>
> On 04/18/2012 09:26 AM, Madhav Ghimire wrote:
>
>
> Dear wien2k users,
>     I am facing some problems in putting the value of n     nlorb and lorb
> as provided in userguide.
> -9.                      Emin cutoff energy
>  2                       number of atoms for which density matrix is
> calculated
>  4  2  5      index of 1st atom, number of L's, L1
>  5  2  5      dtto for 2nd atom, repeat NATOM times
>  0 0           r-index, (l,s)index
> for
> --
> M. P. Ghimire
>
>
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-- 
M. P. Ghimire
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