[Wien] (no subject)
Madhav Ghimire
ghimire.mpg at gmail.com
Thu Apr 19 02:59:21 CEST 2012
Dear Dr. Xavier,
Yes I have got some experimental data to compare my calculations. Once I
can fix the value of U and calcualte its band structure in bulk state, I
will need to perform its surface state calculations to compare.
Thanks for the site you provided. I will go through it for both U and
supercell.
Regards
M. P. Ghimire
NIMS
2012/4/19 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>
> **
> Have you got any interesting experimental data to compare your
> calculations and then have a better idea of the U value?
> The U value is not only dependent of the element and orbital, but also on
> the dimensionality and interactions (covalency) of the compound.
> I would then say that the choice of the U value is always matter of
> experience. You can also have a look at the note of G. Madsen and P. Novak,
> which is on the WIEN2K website:
>
> http://www.wien2k.at/reg_user/textbooks/
>
> - Notes about constraint LDA calculations to determine U (pdf)
>
> Regards
>
> Xavier
>
>
>
>
> On 04/18/2012 01:59 PM, Madhav Ghimire wrote:
>
> Dear Dr. Xavier,
> Thank you very much for your prompt reply and for your useful
> comments. Now I understand how it works.
> For the Platinates or iridates because of their extended orbitals, the U
> value is small as explained from literature. So basing on the literatures,
> I choose 1-2 eV. to check the nature of band structure. Do you think it to
> be very small. If so please let me know upto how much i can use.
> Will there be any influence if U=5 eV for this type of compound is chosen.
> Of course, at high U with inclusion of spin-orbit coupling, it shows
> interesting behavior in band structure. But I fail to plot the fat bands in
> band structure to identify spin up and spin down together.
> By the way, Do you know whether we can fix the value of magnetic moment of
> Pt along any specified direction.
> If so, I would like to know how and in which file.
> Thanks again.
> best wishes
> M. P. Ghimire
>
> 2012/4/18 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>
>
>> 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>
>>
>>> 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 listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
>>
>> --
>> M. P. Ghimire
>>
>>
>> _______________________________________________
>> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
> --
> M. P. Ghimire
>
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
M. P. Ghimire
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120419/c9e0d7f0/attachment.htm>
More information about the Wien
mailing list