[Wien] (no subject)
Rocquefelte
Xavier.Rocquefelte at cnrs-imn.fr
Wed Apr 18 13:41:35 CEST 2012
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
>
>
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> Wien mailing list
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>
>
>
>
> --
> M. P. Ghimire
>
>
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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