[Wien] Problem in LDA+U calculation

[Peter Blaha]

Then I would even apply a U for O-p and shift them down.

An alternative is to use "mBJ + U", which will shift the 5d and O-p 
states properly, while the U will shift the localized 4f states.

Am 25.06.2012 22:04, schrieb Hena Das:
> Dear Prof. Peter Blaha,
>
> Yes for lanthanides, the 5d states are delocalized and situated at the conduction region. I just want to vary the hybridization between O-p states and 5d states by giving a rigid sift of the 5d states away from the fermi level. In order to do so I applied a U at the 5d states. I do believe that the hybridization of the lanthanide 5d states with O-p playing some role to define the underlying physics that I am studying right now. Is there any other way to give a rigid sift?
>
> Regards,
> Hena
>
> ________________________________________
> From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pblaha at theochem.tuwien.ac.at]
> Sent: Monday, June 25, 2012 3:50 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Problem in LDA+U calculation
>
> I know that Pavel Novak programmed orb so that it can read more l-values
> per atom. However, I've never tested this myself because I believe there
> is no physics in it. In other words: I do not know an atom where it
> makes sense to put a U for d and f states. For lanthanides the 5d
> density will be quite delocalized and anyway only some fraction is
> inside the atomic sphere.
>
> So unless you can convince me that you have a physically sensible
> system, I don't know if I should debug this ...
>
> Am 25.06.2012 17:45, schrieb Hena Das:
>> Dear All,
>>
>> I am doing a scf calculation for a particular non-collinear spin
>> configuration. A am using LDA+U method. When I use the following
>> case.inorb and case.indmc files:
>> case.inorb
>>    1  3  0                     nmod, natorb, ipr
>> PRATT  1.0                    BROYD/PRATT, mixing
>>     1 1 3
>>     2 1 3
>>     3 1 2
>>     1                              nsic 0..AMF, 1..SIC, 2..HFM
>>      0.65 0.07                        U J (Ry)
>>      0.65 0.07
>>      0.45 0.07
>> case.indmc
>> -9.                      Emin cutoff energy
>>    3                       number of atoms for which density matrix is
>> calculated
>>    1  1  3      index of 1st atom, number of L's, L1
>>    2  1  3      dtto for 2nd atom, repeat NATOM times
>>    3  1  2      index of 1st atom, number of L's, L1
>>    0 0           r-index, (l,s)index
>>
>> the program executes properly without any error. However when I use the
>> other set of case.inorb and case.indmc files:
>> case.inorb
>>     1  3  0                     nmod, natorb, ipr
>> PRATT  1.0                    BROYD/PRATT, mixing
>>     1 2 3 2
>>     2 2 3 2
>>     3 1 2
>>     1                              nsic 0..AMF, 1..SIC, 2..HFM
>>      0.65 0.07
>>      0.45 0.07                        U J (Ry)
>>      0.65 0.07
>>      0.45 0.07
>>      0.45 0.07
>> case.indmc
>> -9.                      Emin cutoff energy
>>    3                       number of atoms for which density matrix is
>> calculated
>>    1  2  3  2      index of 1st atom, number of L's, L1
>>    2  2  3  2      dtto for 2nd atom, repeat NATOM times
>>    3  1  2      index of 1st atom, number of L's, L1
>>    0 0           r-index, (l,s)index
>> the program stops by giving the error: error in Vorb. It is not writing
>> case.vorbup/dn files. In the next set I just use U at the d states as
>> well as at the f states for atom 1 and 2. Am I giving any wrong input?
>> Help me to solve this problem.
>>
>> Waiting for suggestions.
>>
>> Best,
>> Hena
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
>
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>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671