I didn't look in detail your email but here is the solution. You should use the following case.indm file:
-------------------------- -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 4 1 2 index of 1st atom, number of L's, L1 5 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index -------------------------- and case.inorb file: -------------------------- 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 4 1 2 iatom nlorb, lorb 5 1 2 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 -------------------------- To explain, let's take an example: 4 1 2 index of 1st atom, number of L's, L1 Here you are saying that you will add a Hubbard term for atom 4, and only for one l-value, which is l = 2. This treatment will be applied to the valence state of Pt, i.e. the 5d orbital of Pt. You should not specify the principal quantum number in this file (n-value). I hope this reply will clarify the situation. Regards Xavier P.S.1: It is recommended to use a Ueff value, i.e. Ueff = U -J. In you case it will correspond to the following case.inorb file: -------------------------- 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.1435 0.000 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.1435 0.000 U J -------------------------- P.S.2: The Hubbard term you are using is quite small (2eV). Is it what you really need for your system? On 04/18/2012 01:14 PM, Madhav Ghimire wrote: > 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 > <mailto: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 >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > -- > M. P. Ghimire > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/53ab522d/attachment.htm>