[Wien] Problem in LDA+U calculation
puday at iitk.ac.in
puday at iitk.ac.in
Wed Jun 27 18:34:21 CEST 2012
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
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