[Wien] Problem in LDA+U calculation
puday at iitk.ac.in
puday at iitk.ac.in
Wed Jun 27 19:10:32 CEST 2012
Dear Hena,
Well, you may try this, I don't know whether it will work or not.
case.indmc
-9. Emin cutoff energy
5 number of atoms for which density matrix is
calculated
1 1 3 index of 1st atom, number of L's, L1
1 1 2 index of 1st atom, number of L's, L1
2 1 3 index of 1st atom, number of L's, L1
2 1 2 index of 1st atom, number of L's, L1
3 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
and so for inorb.
> Dear Hena,
> I don't understand the inputs you are using.
> You are putting...For example,
> in case.indmc
> 1 2 3 2 index of 1st atom, number of L's, L1
>
> What is the last digit(2) stands for?
>
> Also in case.inorb
>
> 1 2 3 2 index of 1st atom, number of L's, L1
>
> same question arises for the last digit (2).
>
> Also you are applying U for three atoms but putting values of U and J (Ry)
> for 5 atoms. Why?
> 0.53 0.07
> 0.43 0.07
> 0.53 0.07
> 0.43 0.07
> 0.43 0.07
>
> Regards,
> Uday
> Research scholar
> Dept.of Physics
> IIT Kanpur
>
>
>> Maybe you can send also the struct file such that I can try.
>>
>> On Wed, 27 Jun 2012, Hena Das wrote:
>>
>>> @Robert: Yes I used Wien2k orb executables.
>>> @Tran: I followed your suggestion and tried to do the same in Wien2k.
>>> The same error appeared even in Wien2k.
>>> I tried both options : 1 2 3 2
>>> 2 2 3 2
>>> &
>>> 1 2 2 3
>>> 2 2 2 3
>>> Below are the case.indmc and case.inorb files that I have used:
>>> 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 dtto for 2nd atom, repeat NATOM times
>>> 0 0 r-index, (l,s)index
>>> 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 iatom nlorb, lorb
>>> 1 nsic 0..AMF, 1..SIC, 2..HFM
>>> 0.53 0.07
>>> 0.43 0.07 U J (Ry)
>>> 0.53 0.07
>>> 0.43 0.07
>>> 0.43 0.07
>>>
>>> I hope I am not using any wrong input. Can you please check.
>>>
>>> Hena
>>>
>>> ________________________________________
>>> From: wien-bounces at zeus.theochem.tuwien.ac.at
>>> [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of
>>> tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
>>> Sent: Wednesday, June 27, 2012 3:22 AM
>>> To: wien at zeus.theochem.tuwien.ac.at
>>> Subject: Re: [Wien] Problem in LDA+U calculation
>>>
>>> Dear Hena,
>>>
>>> Actually, it should work with WIEN2k (I don't know with Wienncm).
>>> I have tried myself on NiO with
>>> l=1 and 2 on nickel and l=1 on oxygen and it's running properly.
>>> The first thing you should do is to try with WIEN2k and
>>> see if it works or not. If it works with WIEN2k, but not with
>>> Wienncm, it could be that also a c-shell script of Wienncm has to be
>>> modified.
>>>
>>> But just in case, you can also try this:
>>>
>>> replace
>>>
>>> 1 2 3 2
>>> 2 2 3 2
>>>
>>> by
>>>
>>> 1 2 2 3
>>> 2 2 2 3
>>>
>>> in case.indmc and case.inorb
>>>
>>> F. Tran
>>>
>>> On 25.06.2012 17:45, Hena Das wrote:
>>>
>>> >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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
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>
>
>
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>
Regards,
Uday Bhanu Paramanik
Research scholar
c/o Dr. Zakir Hossain
Dept.of Physics
IIT Kanpur
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