<div>Dear Dr. Xavier and wien users,<br> 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: <br>(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 <br>
-9. Emin cutoff energy<br> 2 number of atoms for which density matrix is calculated<br> 4 <span style="color:rgb(255,0,0)">2 5</span> index of 1st atom, number of L's, L1<br>
5 <span style="color:rgb(255,0,0)">2 5</span> dtto for 2nd atom, repeat NATOM times<br> 0 0 r-index, (l,s)index <br>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. <br>
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.<br>
(ii) For case.inorb, below is the input value I tried to use<br> 1 2 0 nmod, natorb, ipr<br>PRATT 1.0 BROYD/PRATT, mixing<br> 1 <span style="color:rgb(255,0,0)">2 5</span> iatom nlorb, lorb<br>
2 <span style="color:rgb(255,0,0)">2 5</span> iatom nlorb, lorb<br> 1 nsic 0..AFM, 1..SIC, 2..HFM<br> 0.1471 0.036 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
0.1471 0.036 U J<br>As in case.indm, I have similar type of problem. As mentioned in userguide, <br>nlorb; number of orbital moments for which exact exchange shall be calculated<br>lorb: orbital numbers .<br>Here, I could not differentiate between the number of orbital moments and orbital numbers. Does it mean the same or they are different.<br>
Could you kindly help to correct this two files. <br>(iii) Can we fix the orbital moment of Pt. <br>(iv) Can we set the minimum energy to more than 400 eV as the ground state energy of oxygen is approx. 400 eV.<br> <br>Thank you in advance <br>
M. P. Ghimire<br>NIMS, Japan<br><br>2012/4/18 Rocquefelte <span dir="ltr"><<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr" target="_blank">Xavier.Rocquefelte@cnrs-imn.fr</a>></span><br>
<div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
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It seems that your message is incomplete. <br>
However, I am surprized to see nlorb = 5!<br>
<br>
If you are interested in "d" orbitals, nlorb should be 2, and if it
is "f" orbitals, nlorb should be 3. <br>
<br>
Best Regards<br>
<br>
Xavier<div><div><br>
<br>
<br>
<br>
<br>
On 04/18/2012 09:26 AM, Madhav Ghimire wrote:
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Dear wien2k users, <br>
I am facing some problems in putting the value of n nlorb
and lorb as provided in userguide. <br>
-9. Emin cutoff energy<br>
2 number of atoms for which density matrix
is calculated<br>
4 2 5 index of 1st atom, number of L's, L1<br>
5 2 5 dtto for 2nd atom, repeat NATOM times<br>
0 0 r-index, (l,s)index<br>
for <br>
-- <br>
M. P. Ghimire<br>
<br>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>M. P. Ghimire<br><br>
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