Re: [Wien] LDA+U

[delamora]

Prof. Blaha,

Thank you for your quick answer

Pablo

De: Wien  en nombre de Peter Blaha 

Enviado: viernes, 31 de marzo de 2023 11:14 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] LDA+U

The term "LDA+U" has historic reasons.
Of course you can use GGAs (or mGGA) + U.

Am 31.03.2023 um 19:02 schrieb delamora:
> WIEN2k community,
> The Hubbard U is related in the Usersguide as LDA+U, does it mean that
> it should be used with LDA and not with GGA?
>
> I have always used the Hubbard U with GGA (PBE)
>
> Pablo
>
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Re: [Wien] LDA+U

[Peter Blaha]

The term "LDA+U" has historic reasons.
Of course you can use GGAs (or mGGA) + U.

Am 31.03.2023 um 19:02 schrieb delamora:

WIEN2k community,
The Hubbard U is related in the Usersguide as LDA+U, does it mean that 
it should be used with LDA and not with GGA?


I have always used the Hubbard U with GGA (PBE)

Pablo

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Phone: +43-1-58801-165300
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[Wien] LDA+U

[delamora]

WIEN2k community,
The Hubbard U is related in the Usersguide as LDA+U, does it mean that it 
should be used with LDA and not with GGA?

I have always used the Hubbard U with GGA (PBE)

Pablo
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[Wien] LDA+U

[delamora]

WIEN2k community,
The Hubbard U is related in the Usersguide as LDA+U, does it mean that it 
should be used with LDA and not with GGA?

Pablo
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Re: [Wien] LDA+U (on p orbital)?

[Peter Blaha]

As was discussed before, I do not see any proper physics to include U 
for p states. I claim, they are not so localized that PBE+U is justified.


In addition, in LAPW we apply U only inside the sphere and we also 
calculate V_orb from the occupation numbers. If, however, a p-charge of 
a fully occupied orbital inside the sphere is only a fairly small 
fraction of one, you may even get a "wrong" shift.


Eg. in MgO (depending on RMT) only 4.3 e are inside spheres (instead of 
6), and since the potential is calculated from U*(1/2-n_i), your shift 
will be less than half then it would be with a different definition of 
the density matrix.




Am 18.04.2022 um 16:23 schrieb Ruoshi Jiang:

Dear Sir,

              I am wondering if the LDA+U/Bext can add on the p orbital. 
I see the value of lorb is only 2(which means the d orbital) through the 
whole manual.  I tried the f orbitals, it worked. But it failed when I 
tried p orbitals.


     Looking forward to your reply. Thanks very much.

Best,

Rossie


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[Wien] LDA+U (on p orbital)?

[Ruoshi Jiang]

Dear Sir,

             I am wondering if the LDA+U/Bext can add on the p orbital. I see 
the value of lorb is only 2(which means the d orbital) through the whole 
manual.  I tried the f orbitals, it worked. But it failed when I tried p 
orbitals.

Looking forward to your reply. Thanks very much.


Best,
Rossie



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Re: [Wien] LDA+U, spin up and down

[Peter Blaha]

I assumed atoms 1-4 are Lu.

The others are oxygens, which depending on their neighborhood to Fe have 
a small up/dn (but in total AFM) moment.


Am 05.03.2020 um 13:38 schrieb Laurence Marks:

Sorry to disagree with Peter, but I doubt that the Lu are close to right.
I assume that atoms 10-13 are Lu; 0.3 is much too large.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what 
nobody else has thought", Albert Szent-Gyorgi

www.numis.northwestern.edu <http://www.numis.northwestern.edu>

On Thu, Mar 5, 2020, 03:02 Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote:


Your :MMI and the :MMT look absolutely ok.
The Lu are basically non-magnetic, the O seem to behave
antiferromagnetically. It means you should have the same number of
spin-up and dn electrons, i.e. you have the same occupations and thus
should have a gap in both spin-directions.

Maybe you need to converge the scf cycle better (smaller :DIS)

After that, if you still have a half-metal, analyse the partial DOS and
the band structures to find out which states are at EF.
In case of Lu-f, you may need a U also on Lu-4f.




Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh:
 > Dear Prof. Blaha
 >
 > Thank you.
 >
 > In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30
atoms.
 > Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space
group to
 > the one with lower symmetry and I am trying to even lower
symmetry by
 > splitting at least oxygen atoms. The final objective is core hole
for
 > EELS calculations, so I do not want multiplicity of atoms.
 >
 > The analysis of case.scf shows following results:
 >
 > MMT: 0.00012
 >
 > MMI:
 >
 > case.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.00350
 >
 > case.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.00613
 >
 > case.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00768
 >
 > case.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -0.00385
 >
 > case.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5    =    4.02712 (Fe)
 >
 > case.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.07328
 >
 > case.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7    =    0.09103
 >
 > case.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8    =   -0.09647
 >
 > case.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9    =    0.10131
 >
 > case.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10    =   -0.27719
 >
 > case.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11    =    0.26978
 >
 > case.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12    =   -0.28291
 >
 > case.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13    =    0.29177
 >
 > case.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14    =   -4.01690 (Fe)
 >
 > Sincerely
 >
 > Ali
 >
 >

 >
 > *From:*Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Peter
 > Blaha mailto:pbl...@theochem.tuwien.ac.at>>
 > *Sent:* 04 March 2020 17:16
 > *To:* wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
 > *Subject:* Re: [Wien] LDA+U, spin up and down
 >
 > LuFeO3 has 5 atoms per f.u. with one Fe.
 >
 > You have 2 Fe atoms (5 and 14), thus I wonder how you manage to
have at
 > least 14 different atoms per unit cell. Unless the Fe atoms have
MULT=2
 > or higher, you can have at most 10 atoms/cell. So the question is: is
 > your stoichiometry correct ?
 >
 > Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is
:MMT~0
 >
 > If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
 > (even when the Fe are).
 >
 >
 >
 > Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:
 >> Dear WIEN2k users
 >>
 >> I am running spin polarized calculation on LuFeO3 structure,
with Fe
 >> ions having spin up and down in unit cell. I did volume
 >> optimization/force minimization, and then I used LDA+U to open the
 >> bandgap. It does work fine for spin up when I plot the density of
 >> states, but for spin down, it is conductive. I cannot explain this
 >> behavior, and I do not know how to look for the root/s of the
problem.
 >> Please any comment will be highly appreciated.
 >>
 >> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
 >>
 >> 1  2  0 nmod, natorb, ipr
 >>
 

Re: [Wien] LDA+U, spin up and down

[Laurence Marks]

Sorry to disagree with Peter, but I doubt that the Lu are close to right.
I assume that atoms 10-13 are Lu; 0.3 is much too large.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Mar 5, 2020, 03:02 Peter Blaha  wrote:

> Your :MMI and the :MMT look absolutely ok.
> The Lu are basically non-magnetic, the O seem to behave
> antiferromagnetically. It means you should have the same number of
> spin-up and dn electrons, i.e. you have the same occupations and thus
> should have a gap in both spin-directions.
>
> Maybe you need to converge the scf cycle better (smaller :DIS)
>
> After that, if you still have a half-metal, analyse the partial DOS and
> the band structures to find out which states are at EF.
> In case of Lu-f, you may need a U also on Lu-4f.
>
>
>
>
> Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh:
> > Dear Prof. Blaha
> >
> > Thank you.
> >
> > In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms.
> > Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to
> > the one with lower symmetry and I am trying to even lower symmetry by
> > splitting at least oxygen atoms. The final objective is core hole for
> > EELS calculations, so I do not want multiplicity of atoms.
> >
> > The analysis of case.scf shows following results:
> >
> > MMT: 0.00012
> >
> > MMI:
> >
> > case.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1=   -0.00350
> >
> > case.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2=   -0.00613
> >
> > case.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3=   -0.00768
> >
> > case.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4=   -0.00385
> >
> > case.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5=4.02712 (Fe)
> >
> > case.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6=   -0.07328
> >
> > case.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7=0.09103
> >
> > case.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8=   -0.09647
> >
> > case.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9=0.10131
> >
> > case.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10=   -0.27719
> >
> > case.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11=0.26978
> >
> > case.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12=   -0.28291
> >
> > case.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13=0.29177
> >
> > case.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14=   -4.01690 (Fe)
> >
> > Sincerely
> >
> > Ali
> >
> > 
> >
> > *From:*Wien  on behalf of
> Peter
> > Blaha 
> > *Sent:* 04 March 2020 17:16
> > *To:* wien@zeus.theochem.tuwien.ac.at
> > *Subject:* Re: [Wien] LDA+U, spin up and down
> >
> > LuFeO3 has 5 atoms per f.u. with one Fe.
> >
> > You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
> > least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
> > or higher, you can have at most 10 atoms/cell. So the question is: is
> > your stoichiometry correct ?
> >
> > Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0
> >
> > If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
> > (even when the Fe are).
> >
> >
> >
> > Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:
> >> Dear WIEN2k users
> >>
> >> I am running spin polarized calculation on LuFeO3 structure, with Fe
> >> ions having spin up and down in unit cell. I did volume
> >> optimization/force minimization, and then I used LDA+U to open the
> >> bandgap. It does work fine for spin up when I plot the density of
> >> states, but for spin down, it is conductive. I cannot explain this
> >> behavior, and I do not know how to look for the root/s of the problem.
> >> Please any comment will be highly appreciated.
> >>
> >> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
> >>
> >> 1  2  0 nmod, natorb, ipr
> >>
> >> PRATT  1.0BROYD/PRATT, mixing
> >>
> >>5 1 2  iatom nlorb, lorb
> >>
> >>14 1 2  iatom nlorb, lorb
> >>
> >>1  nsic 0..AMF, 1..SIC, 2..HFM
> >>
> >>   

Re: [Wien] LDA+U, spin up and down

[Ali Baghizhadeh]

Thank you very much Prof. Blaha. I will try to follow all recommendations. 
Regards
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter 
Blaha
Sent: Thursday, 5 March 2020 10:02
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] LDA+U, spin up and down

Your :MMI and the :MMT look absolutely ok.
The Lu are basically non-magnetic, the O seem to behave antiferromagnetically. 
It means you should have the same number of spin-up and dn electrons, i.e. you 
have the same occupations and thus should have a gap in both spin-directions.

Maybe you need to converge the scf cycle better (smaller :DIS)

After that, if you still have a half-metal, analyse the partial DOS and the 
band structures to find out which states are at EF.
In case of Lu-f, you may need a U also on Lu-4f.




Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh:
> Dear Prof. Blaha
> 
> Thank you.
> 
> In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms.  
> Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to 
> the one with lower symmetry and I am trying to even lower symmetry by 
> splitting at least oxygen atoms. The final objective is core hole for 
> EELS calculations, so I do not want multiplicity of atoms.
> 
> The analysis of case.scf shows following results:
> 
> MMT: 0.00012
> 
> MMI:
> 
> case.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.00350
> 
> case.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.00613
> 
> case.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00768
> 
> case.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -0.00385
> 
> case.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5    =    4.02712 (Fe)
> 
> case.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.07328
> 
> case.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7    =    0.09103
> 
> case.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8    =   -0.09647
> 
> case.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9    =    0.10131
> 
> case.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10    =   -0.27719
> 
> case.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11    =    0.26978
> 
> case.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12    =   -0.28291
> 
> case.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13    =    0.29177
> 
> case.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14    =   -4.01690 (Fe)
> 
> Sincerely
> 
> Ali
> 
> --------
> 
> *From:*Wien  on behalf of Peter 
> Blaha 
> *Sent:* 04 March 2020 17:16
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] LDA+U, spin up and down
> 
> LuFeO3 has 5 atoms per f.u. with one Fe.
> 
> You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
> least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
> or higher, you can have at most 10 atoms/cell. So the question is: is
> your stoichiometry correct ?
> 
> Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0
> 
> If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
> (even when the Fe are).
> 
> 
> 
> Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:
>> Dear WIEN2k users
>> 
>> I am running spin polarized calculation on LuFeO3 structure, with Fe 
>> ions having spin up and down in unit cell. I did volume 
>> optimization/force minimization, and then I used LDA+U to open the 
>> bandgap. It does work fine for spin up when I plot the density of 
>> states, but for spin down, it is conductive. I cannot explain this 
>> behavior, and I do not know how to look for the root/s of the problem. 
>> Please any comment will be highly appreciated.
>> 
>> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
>> 
>> 1  2  0 nmod, natorb, ipr
>> 
>> PRATT  1.0    BROYD/PRATT, mixing
>> 
>>    5 1 2      iatom nlorb, lorb
>> 
>>    14 1 2  iatom nlorb, lorb
>> 
>>    1  nsic 0..AMF, 1..SIC, 2..HFM
>> 
>>     0.367 0.073    U J (Ry)   Note: you can also use U_eff = U-J and J=0
>> 
>>     0.367 0.073    U J
>> 
>> Sincerely
>> 
>> Ali
>> 
>> 
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
> 
> -- 
> --

Re: [Wien] LDA+U, spin up and down

[Peter Blaha]

Your :MMI and the :MMT look absolutely ok.
The Lu are basically non-magnetic, the O seem to behave 
antiferromagnetically. It means you should have the same number of 
spin-up and dn electrons, i.e. you have the same occupations and thus 
should have a gap in both spin-directions.


Maybe you need to converge the scf cycle better (smaller :DIS)

After that, if you still have a half-metal, analyse the partial DOS and 
the band structures to find out which states are at EF.

In case of Lu-f, you may need a U also on Lu-4f.




Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh:

Dear Prof. Blaha

Thank you.

In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms.  
Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to 
the one with lower symmetry and I am trying to even lower symmetry by 
splitting at least oxygen atoms. The final objective is core hole for 
EELS calculations, so I do not want multiplicity of atoms.


The analysis of case.scf shows following results:

MMT: 0.00012

MMI:

case.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.00350

case.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.00613

case.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00768

case.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -0.00385

case.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5    =    4.02712 (Fe)

case.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.07328

case.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7    =    0.09103

case.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8    =   -0.09647

case.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9    =    0.10131

case.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10    =   -0.27719

case.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11    =    0.26978

case.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12    =   -0.28291

case.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13    =    0.29177

case.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14    =   -4.01690 (Fe)

Sincerely

Ali



*From:*Wien  on behalf of Peter 
Blaha 

*Sent:* 04 March 2020 17:16
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] LDA+U, spin up and down

LuFeO3 has 5 atoms per f.u. with one Fe.

You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
or higher, you can have at most 10 atoms/cell. So the question is: is
your stoichiometry correct ?

Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0

If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
(even when the Fe are).



Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:

Dear WIEN2k users

I am running spin polarized calculation on LuFeO3 structure, with Fe 
ions having spin up and down in unit cell. I did volume 
optimization/force minimization, and then I used LDA+U to open the 
bandgap. It does work fine for spin up when I plot the density of 
states, but for spin down, it is conductive. I cannot explain this 
behavior, and I do not know how to look for the root/s of the problem. 
Please any comment will be highly appreciated.


Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)

1  2  0 nmod, natorb, ipr

PRATT  1.0    BROYD/PRATT, mixing

    5 1 2      iatom nlorb, lorb

    14 1 2  iatom nlorb, lorb

    1  nsic 0..AMF, 1..SIC, 2..HFM

     0.367 0.073    U J (Ry)   Note: you can also use U_eff = U-J and J=0

     0.367 0.073    U J

Sincerely

Ali


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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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Re: [Wien] LDA+U, spin up and down

[Ali Baghizhadeh]

Dear Prof. Blaha

Thank you.

In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms.  Once I 
split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to the one with 
lower symmetry and I am trying to even lower symmetry by splitting at least 
oxygen atoms. The final objective is core hole for EELS calculations, so I do 
not want multiplicity of atoms.

The analysis of case.scf shows following results:

MMT: 0.00012

MMI:

case.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1=   -0.00350
case.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2=   -0.00613
case.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3=   -0.00768
case.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4=   -0.00385
case.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5=4.02712 (Fe)
case.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6=   -0.07328
case.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7=0.09103
case.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8=   -0.09647
case.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9=0.10131
case.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10=   -0.27719
case.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11=0.26978
case.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12=   -0.28291
case.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13=0.29177
case.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14=   -4.01690 (Fe)

Sincerely
Ali


From: Wien  on behalf of Peter Blaha 

Sent: 04 March 2020 17:16
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] LDA+U, spin up and down

LuFeO3 has 5 atoms per f.u. with one Fe.

You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
or higher, you can have at most 10 atoms/cell. So the question is: is
your stoichiometry correct ?

Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0

If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
(even when the Fe are).



Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:
> Dear WIEN2k users
>
> I am running spin polarized calculation on LuFeO3 structure, with Fe
> ions having spin up and down in unit cell. I did volume
> optimization/force minimization, and then I used LDA+U to open the
> bandgap. It does work fine for spin up when I plot the density of
> states, but for spin down, it is conductive. I cannot explain this
> behavior, and I do not know how to look for the root/s of the problem.
> Please any comment will be highly appreciated.
>
> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
>
> 1  2  0 nmod, natorb, ipr
>
> PRATT  1.0BROYD/PRATT, mixing
>
>5 1 2  iatom nlorb, lorb
>
>14 1 2  iatom nlorb, lorb
>
>1  nsic 0..AMF, 1..SIC, 2..HFM
>
> 0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0
>
> 0.367 0.073U J
>
> Sincerely
>
> Ali
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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>

--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-
IMC :Prof. Dr. P. Blaha: Computational Materials Science - Home of 
WIEN2k<http://www.imc.tuwien.ac.at/tc_blaha->
www.imc.tuwien.ac.at
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Re: [Wien] LDA+U, spin up and down

[Peter Blaha]

LuFeO3 has 5 atoms per f.u. with one Fe.

You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at 
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2 
or higher, you can have at most 10 atoms/cell. So the question is: is 
your stoichiometry correct ?


Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0

If spin-up .ne. spin-dn it means that some atoms are not AFM ordered 
(even when the Fe are).




Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:

Dear WIEN2k users

I am running spin polarized calculation on LuFeO3 structure, with Fe 
ions having spin up and down in unit cell. I did volume 
optimization/force minimization, and then I used LDA+U to open the 
bandgap. It does work fine for spin up when I plot the density of 
states, but for spin down, it is conductive. I cannot explain this 
behavior, and I do not know how to look for the root/s of the problem. 
Please any comment will be highly appreciated.


Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)

1  2  0 nmod, natorb, ipr

PRATT  1.0    BROYD/PRATT, mixing

   5 1 2      iatom nlorb, lorb

   14 1 2  iatom nlorb, lorb

   1  nsic 0..AMF, 1..SIC, 2..HFM

    0.367 0.073    U J (Ry)   Note: you can also use U_eff = U-J and J=0

    0.367 0.073    U J

Sincerely

Ali


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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] LDA+U, spin up and down

[Ali Baghizhadeh]

Dear Prof. Marc
Thank you for your comments. For comment 3, actually I did not pay attention, 
and for comment 4, I will try other AFM ordering as I have 4 types for.
Thank you again.
Ali

From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Laurence Marks
Sent: Wednesday, 4 March 2020 17:10
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

Let me add to Fabien's statement:
"There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically. "

3) The Lu 4f electrons are not well below the Fermi energy.
4) You have chosen the wrong AFM ordering. Assuming that you started with the 
Pbnm perovskite there are many ways to have the AFM ordering. If you pick the 
wrong one then the results will be wrong -- you need to search over the 
subgroups.

On Wed, Mar 4, 2020 at 9:49 AM Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:
Ok but what are the values of :GAP in case.scf? More precisely, what are the 
last two values (i.e., spin up and spin down for the last SCF iteration) of
:GAP (this spin):
in case.scf.


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>>
Sent: Wednesday, March 4, 2020 4:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is 
1.523 eV, very close to experimental value.
Regards
Ali

-Original Message-
From: Wien 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 On Behalf Of Tran, Fabien
Sent: Wednesday, 4 March 2020 16:35
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] LDA+U, spin up and down

What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do 
atoms 5 and 14 have moments with opposite sign?
What is the value of the band gap of spin up (grep for :GAP in case.scf)?


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>>
Sent: Wednesday, March 4, 2020 4:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized 
option. For this, I did assig the spin up and down in instgen_lapw and 
following steps as you mentioned. Before conducting force minimization, the Fe1 
and Fe2 are crystallographically equivalent. But after force minimization, 
there is slight change in some coordinates of both Fe, no longer are 
equivalent. I did not consider it as negative point, but apparently it is 
affecting my calculation.
Thank you again.
Ali

-Original Message-
From: Wien 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 On Behalf Of Tran, Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] LDA+U, spin up and down

Hi,
From your previous emails, I understood that you want to do a AFM calculations 
on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting 
magnetic phase is not AFM, but something else (ferromagnetic or ferrimagnetic). 
There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.

To produce a starting AFM electron density execute:
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up 
x dstart -dn

FT

From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>>
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down


Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions 
having spin up and down in unit cell. I did volume optimization/force 
minimization, and then I used LDA+U to open the bandgap. It does work fine for 
spin up when  I plot the density of states, but for spin down, it is 
conductive. I cannot explain this behavior, and I do not know how to look for 
the root/s of the problem. Please any comment will be highly appreciated.

Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
1  2  0 nmod, natorb, ipr PRATT  1.0
BROYD/PRATT, mixing
  5 1 2  iatom nlorb, lorb
  14 1 2  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.367 0.073U J (Ry)   Note: y

Re: [Wien] LDA+U, spin up and down

[Ali Baghizhadeh]

Dear Fabian
It is as following for last 5 lines when I execute the command:

U5J1K500.scf::GAP (this spin):0.0Ry = 0.0   eV (metal)
U5J1K500.scf::GAP (global)   :0.0Ry = 0.0   eV (metal)
U5J1K500.scf::GAP (this spin):  0.111946 Ry = 1.523 eV (accurate value if 
proper k-mesh)
U5J1K500.scf::GAP (global)   :0.0Ry = 0.0   eV (metal)
U5J1K500.scf::GAP (this spin):0.0Ry = 0.0   eV (metal)

Regards
Ali


-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:49
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

Ok but what are the values of :GAP in case.scf? More precisely, what are the 
last two values (i.e., spin up and spin down for the last SCF iteration) of 
:GAP (this spin):
in case.scf.


From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 4:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is 
1.523 eV, very close to experimental value.
Regards
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:35
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do 
atoms 5 and 14 have moments with opposite sign?
What is the value of the band gap of spin up (grep for :GAP in case.scf)?


From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 4:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized 
option. For this, I did assig the spin up and down in instgen_lapw and 
following steps as you mentioned. Before conducting force minimization, the Fe1 
and Fe2 are crystallographically equivalent. But after force minimization, 
there is slight change in some coordinates of both Fe, no longer are 
equivalent. I did not consider it as negative point, but apparently it is 
affecting my calculation.
Thank you again.
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

Hi,
>From your previous emails, I understood that you want to do a AFM calculations 
>on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting 
magnetic phase is not AFM, but something else (ferromagnetic or ferrimagnetic). 
There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.

To produce a starting AFM electron density execute:
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up 
x dstart -dn

FT

From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down


Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions 
having spin up and down in unit cell. I did volume optimization/force 
minimization, and then I used LDA+U to open the bandgap. It does work fine for 
spin up when  I plot the density of states, but for spin down, it is 
conductive. I cannot explain this behavior, and I do not know how to look for 
the root/s of the problem. Please any comment will be highly appreciated.

Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
1  2  0 nmod, natorb, ipr PRATT  1.0
BROYD/PRATT, mixing
  5 1 2  iatom nlorb, lorb
  14 1 2  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0
   0.367 0.073U J

Sincerely
Ali



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Re: [Wien] LDA+U, spin up and down

[Laurence Marks]

Let me add to Fabien's statement:
"There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically. "

3) The Lu 4f electrons are not well below the Fermi energy.
4) You have chosen the wrong AFM ordering. Assuming that you started with
the Pbnm perovskite there are many ways to have the AFM ordering. If you
pick the wrong one then the results will be wrong -- you need to search
over the subgroups.

On Wed, Mar 4, 2020 at 9:49 AM Tran, Fabien 
wrote:

> Ok but what are the values of :GAP in case.scf? More precisely, what are
> the last two values (i.e., spin up and spin down for the last SCF
> iteration) of
> :GAP (this spin):
> in case.scf.
>
> 
> From: Wien  on behalf of Ali
> Baghizhadeh 
> Sent: Wednesday, March 4, 2020 4:41 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LDA+U, spin up and down
>
> Dear Fabian
> The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is
> 1.523 eV, very close to experimental value.
> Regards
> Ali
>
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
> Tran, Fabien
> Sent: Wednesday, 4 March 2020 16:35
> To: A Mailing list for WIEN2k users 
> Subject: Re: [Wien] LDA+U, spin up and down
>
> What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do
> atoms 5 and 14 have moments with opposite sign?
> What is the value of the band gap of spin up (grep for :GAP in case.scf)?
>
> 
> From: Wien  on behalf of Ali
> Baghizhadeh 
> Sent: Wednesday, March 4, 2020 4:30 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LDA+U, spin up and down
>
> Dear Fabian
> Thank you Fabian. I did not use AFM option, instead I used spin polarized
> option. For this, I did assig the spin up and down in instgen_lapw and
> following steps as you mentioned. Before conducting force minimization, the
> Fe1 and Fe2 are crystallographically equivalent. But after force
> minimization, there is slight change in some coordinates of both Fe, no
> longer are equivalent. I did not consider it as negative point, but
> apparently it is affecting my calculation.
> Thank you again.
> Ali
>
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
> Tran, Fabien
> Sent: Wednesday, 4 March 2020 16:06
> To: A Mailing list for WIEN2k users 
> Subject: Re: [Wien] LDA+U, spin up and down
>
> Hi,
> From your previous emails, I understood that you want to do a AFM
> calculations on LuFeO3.
> If the gaps of both spins are not the same, then it means that the
> resulting magnetic phase is not AFM, but something else (ferromagnetic or
> ferrimagnetic). There may be two reasons:
> 1) You started the calculation with an electron density that is not AFM.
> 2) The Fe atoms (5 and 14) are inequivalent also crystallographically.
>
> To produce a starting AFM electron density execute:
> instgen_lapw (and select u,d or n appropriately) x lstart x dstart x
> dstart -up x dstart -dn
>
> FT
>
> From: Wien  on behalf of Ali
> Baghizhadeh 
> Sent: Wednesday, March 4, 2020 3:50 PM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] LDA+U, spin up and down
>
>
> Dear WIEN2k users
> I am running spin polarized calculation on LuFeO3 structure, with Fe ions
> having spin up and down in unit cell. I did volume optimization/force
> minimization, and then I used LDA+U to open the bandgap. It does work fine
> for spin up when  I plot the density of states, but for spin down, it is
> conductive. I cannot explain this behavior, and I do not know how to look
> for the root/s of the problem. Please any comment will be highly
> appreciated.
>
> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
> 1  2  0 nmod, natorb, ipr PRATT  1.0
>   BROYD/PRATT, mixing
>   5 1 2  iatom nlorb, lorb
>   14 1 2  iatom nlorb, lorb
>   1  nsic 0..AMF, 1..SIC, 2..HFM
>0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0
>0.367 0.073U J
>
> Sincerely
> Ali
>
>
>
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Re: [Wien] LDA+U, spin up and down

[Tran, Fabien]

Ok but what are the values of :GAP in case.scf? More precisely, what are the 
last two values (i.e., spin up and spin down for the last SCF iteration) of
:GAP (this spin):
in case.scf.


From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 4:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is 
1.523 eV, very close to experimental value.
Regards
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:35
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do 
atoms 5 and 14 have moments with opposite sign?
What is the value of the band gap of spin up (grep for :GAP in case.scf)?


From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 4:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized 
option. For this, I did assig the spin up and down in instgen_lapw and 
following steps as you mentioned. Before conducting force minimization, the Fe1 
and Fe2 are crystallographically equivalent. But after force minimization, 
there is slight change in some coordinates of both Fe, no longer are 
equivalent. I did not consider it as negative point, but apparently it is 
affecting my calculation.
Thank you again.
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

Hi,
>From your previous emails, I understood that you want to do a AFM calculations 
>on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting 
magnetic phase is not AFM, but something else (ferromagnetic or ferrimagnetic). 
There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.

To produce a starting AFM electron density execute:
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up 
x dstart -dn

FT

From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down


Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions 
having spin up and down in unit cell. I did volume optimization/force 
minimization, and then I used LDA+U to open the bandgap. It does work fine for 
spin up when  I plot the density of states, but for spin down, it is 
conductive. I cannot explain this behavior, and I do not know how to look for 
the root/s of the problem. Please any comment will be highly appreciated.

Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
1  2  0 nmod, natorb, ipr PRATT  1.0
BROYD/PRATT, mixing
  5 1 2  iatom nlorb, lorb
  14 1 2  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0
   0.367 0.073U J

Sincerely
Ali



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Re: [Wien] LDA+U, spin up and down

[Ali Baghizhadeh]

Dear Fabian
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is 
1.523 eV, very close to experimental value.
Regards
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:35
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do 
atoms 5 and 14 have moments with opposite sign?
What is the value of the band gap of spin up (grep for :GAP in case.scf)?


From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 4:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized 
option. For this, I did assig the spin up and down in instgen_lapw and 
following steps as you mentioned. Before conducting force minimization, the Fe1 
and Fe2 are crystallographically equivalent. But after force minimization, 
there is slight change in some coordinates of both Fe, no longer are 
equivalent. I did not consider it as negative point, but apparently it is 
affecting my calculation.
Thank you again.
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

Hi,
>From your previous emails, I understood that you want to do a AFM calculations 
>on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting 
magnetic phase is not AFM, but something else (ferromagnetic or ferrimagnetic). 
There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.

To produce a starting AFM electron density execute:
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up 
x dstart -dn

FT

From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down


Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions 
having spin up and down in unit cell. I did volume optimization/force 
minimization, and then I used LDA+U to open the bandgap. It does work fine for 
spin up when  I plot the density of states, but for spin down, it is 
conductive. I cannot explain this behavior, and I do not know how to look for 
the root/s of the problem. Please any comment will be highly appreciated.

Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
1  2  0 nmod, natorb, ipr PRATT  1.0
BROYD/PRATT, mixing
  5 1 2  iatom nlorb, lorb
  14 1 2  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0
   0.367 0.073U J

Sincerely
Ali



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Re: [Wien] LDA+U, spin up and down

[Tran, Fabien]

What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do 
atoms 5 and 14 have moments with opposite sign?
What is the value of the band gap of spin up (grep for :GAP in case.scf)?


From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 4:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down

Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized 
option. For this, I did assig the spin up and down in instgen_lapw and 
following steps as you mentioned. Before conducting force minimization, the Fe1 
and Fe2 are crystallographically equivalent. But after force minimization, 
there is slight change in some coordinates of both Fe, no longer are 
equivalent. I did not consider it as negative point, but apparently it is 
affecting my calculation.
Thank you again.
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

Hi,
>From your previous emails, I understood that you want to do a AFM calculations 
>on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting 
magnetic phase is not AFM, but something else (ferromagnetic or ferrimagnetic). 
There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.

To produce a starting AFM electron density execute:
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up 
x dstart -dn

FT

From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down


Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions 
having spin up and down in unit cell. I did volume optimization/force 
minimization, and then I used LDA+U to open the bandgap. It does work fine for 
spin up when  I plot the density of states, but for spin down, it is 
conductive. I cannot explain this behavior, and I do not know how to look for 
the root/s of the problem. Please any comment will be highly appreciated.

Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
1  2  0 nmod, natorb, ipr PRATT  1.0
BROYD/PRATT, mixing
  5 1 2  iatom nlorb, lorb
  14 1 2  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0
   0.367 0.073U J

Sincerely
Ali



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Re: [Wien] LDA+U, spin up and down

[Ali Baghizhadeh]

Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized 
option. For this, I did assig the spin up and down in instgen_lapw and 
following steps as you mentioned. Before conducting force minimization, the Fe1 
and Fe2 are crystallographically equivalent. But after force minimization, 
there is slight change in some coordinates of both Fe, no longer are 
equivalent. I did not consider it as negative point, but apparently it is 
affecting my calculation.
Thank you again.
Ali

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran, 
Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LDA+U, spin up and down

Hi,
>From your previous emails, I understood that you want to do a AFM calculations 
>on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting 
magnetic phase is not AFM, but something else (ferromagnetic or ferrimagnetic). 
There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.

To produce a starting AFM electron density execute:
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up 
x dstart -dn

FT

From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down
  

Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions 
having spin up and down in unit cell. I did volume optimization/force 
minimization, and then I used LDA+U to open the bandgap. It does work fine for 
spin up when  I plot the density of states, but for spin down, it is 
conductive. I cannot explain this behavior, and I do not know how to look for 
the root/s of the problem. Please any comment will be highly appreciated. 
 
Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
1  2  0 nmod, natorb, ipr PRATT  1.0    
BROYD/PRATT, mixing
  5 1 2      iatom nlorb, lorb
  14 1 2  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.367 0.073    U J (Ry)   Note: you can also use U_eff = U-J and J=0
   0.367 0.073    U J
 
Sincerely
Ali
 
 
 
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[Wien] LDA+U, spin up and down

[Ali Baghizhadeh]

Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions 
having spin up and down in unit cell. I did volume optimization/force 
minimization, and then I used LDA+U to open the bandgap. It does work fine for 
spin up when I plot the density of states, but for spin down, it is conductive. 
I cannot explain this behavior, and I do not know how to look for the root/s of 
the problem. Please any comment will be highly appreciated.

Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
1  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  5 1 2  iatom nlorb, lorb
  14 1 2  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0
   0.367 0.073U J

Sincerely
Ali


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Re: [Wien] LDA+U calculations at with U at selected atoms

[Peter Blaha]

As F.Tran already mentioned, make sure that also case.indm(c) has been 
changed.


However, this is in general NOT enough. Just think about the workflow of 
a scf calculation:


x lapw0
x orb -up/dnthis step requires the presence of case.dmatup/dn.If 
this file is present, it will be read and of course from your previous 
calculation it contains the dmat from Sm-f as first atom. You modified 
case.inorb, however, says: the first atom is a Co. --- crash


The proper way to continue a calculation with U for different atoms is:

i)   If you still have the eigenvectors available (case.vectorup/dn), 
then you should runx lapwdm -up/dn   AFTER modification of 
case.indm(c) and only then   runsp -orb ...


ii) If these vectors are no longer available (eg. because you ran on 
scratch and they have been deleted by now):


rm case.dmatup, rm case.dmatdn
runsp -orb


Am 05.12.2019 um 11:16 schrieb Tran, Fabien:

Hi,


After modification of case.inorb (don't forget to modify also 
case.indm(c)), it may be necessary to delete the vorb and dmat files:


rm case.vorb* case.dmat*

before restarting the calculation


F. Tran


*From:* Wien  on behalf of 
david yang 

*Sent:* Thursday, December 5, 2019 10:39 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* [Wien] LDA+U calculations at with U at selected atoms
Dear Wien community,

I am performing LDA+U type calculation for SmCo5, and interested in look 
in the role of Co in generating large magnetic anisotropy for this 
materials.
(i)  First i ran a LDA+U calculation with U of 5 eV on Sm, with the 
following case.inorb file. Everything worked fine.


1  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
1 1 3                          iatom nlorb, lorb
1                              nsic 0..AFM, 1..SIC, 2..HFM
0.367  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

(ii) then I included U of 3 eV at Co sites, in the following case.inorb 
input file. Everything worked fine.

1  6  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
1 1 3                          iatom nlorb, lorb
2 1 2                          iatom nlorb, lorb
3 1 2                          iatom nlorb, lorb
4 1 2                          iatom nlorb, lorb
5 1 2                          iatom nlorb, lorb
6 1 2                          iatom nlorb, lorb
1                              nsic 0..AFM, 1..SIC, 2..HFM
0.367  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

(iii) At last I wanted to do a calculation with U just at Co site. I use 
the following case.inorb  input file:


1  5  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
2 1 2                          iatom nlorb, lorb
3 1 2                          iatom nlorb, lorb
4 1 2                          iatom nlorb, lorb
5 1 2                          iatom nlorb, lorb
6 1 2                          iatom nlorb, lorb
1                              nsic 0..AFM, 1..SIC, 2..HFM
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

This run HOWEVER gives an error in case.outputorbup/dn file



  Conflict in atom indexes: iatom           2 ne jatom           1



This will works if I put U = 0eV at Sm in step (2). But before 
proceeding I wanted to clarify the following


(I) Is this expected behavior ?

(II) If I put a U of 0 eV at Sm, will that mimic a calculation with U 
only at Co site?



I can make this work by swapping the atom (putting the Co first) in the 
structure files, but then I will have to restart the entire run.


Your suggestions and thoughts are much appreciated.

Thanks in advance.


Regards,
David Yang

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl

Re: [Wien] LDA+U calculations at with U at selected atoms

[Tran, Fabien]

Hi,


After modification of case.inorb (don't forget to modify also case.indm(c)), it 
may be necessary to delete the vorb and dmat files:

rm case.vorb* case.dmat*

before restarting the calculation


F. Tran


From: Wien  on behalf of david yang 

Sent: Thursday, December 5, 2019 10:39 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] LDA+U calculations at with U at selected atoms

Dear Wien community,

I am performing LDA+U type calculation for SmCo5, and interested in look in the 
role of Co in generating large magnetic anisotropy for this materials.

(i)  First i ran a LDA+U calculation with U of 5 eV on Sm, with the following 
case.inorb file. Everything worked fine.

1  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
1 1 3  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
0.367  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

(ii) then I included U of 3 eV at Co sites, in the following case.inorb input 
file. Everything worked fine.
1  6  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
1 1 3  iatom nlorb, lorb
2 1 2  iatom nlorb, lorb
3 1 2  iatom nlorb, lorb
4 1 2  iatom nlorb, lorb
5 1 2  iatom nlorb, lorb
6 1 2  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
0.367  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

(iii) At last I wanted to do a calculation with U just at Co site. I use the 
following case.inorb  input file:

1  5  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
2 1 2  iatom nlorb, lorb
3 1 2  iatom nlorb, lorb
4 1 2  iatom nlorb, lorb
5 1 2  iatom nlorb, lorb
6 1 2  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

This run HOWEVER gives an error in case.outputorbup/dn file



 Conflict in atom indexes: iatom   2 ne jatom   1



This will works if I put U = 0eV at Sm in step (2). But before proceeding I 
wanted to clarify the following

(I) Is this expected behavior ?

(II) If I put a U of 0 eV at Sm, will that mimic a calculation with U only at 
Co site?


I can make this work by swapping the atom (putting the Co first) in the 
structure files, but then I will have to restart the entire run.

Your suggestions and thoughts are much appreciated.

Thanks in advance.


Regards,
David Yang
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[Wien] LDA+U calculations at with U at selected atoms

[david yang]

Dear Wien community,

I am performing LDA+U type calculation for SmCo5, and interested in look in
the role of Co in generating large magnetic anisotropy for this materials.

(i)  First i ran a LDA+U calculation with U of 5 eV on Sm, with the
following case.inorb file. Everything worked fine.

1  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
1 1 3  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
0.367  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

(ii) then I included U of 3 eV at Co sites, in the following case.inorb
input file. Everything worked fine.
1  6  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
1 1 3  iatom nlorb, lorb
2 1 2  iatom nlorb, lorb
3 1 2  iatom nlorb, lorb
4 1 2  iatom nlorb, lorb
5 1 2  iatom nlorb, lorb
6 1 2  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
0.367  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

(iii) At last I wanted to do a calculation with U just at Co site. I use
the following case.inorb  input file:

1  5  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
2 1 2  iatom nlorb, lorb
3 1 2  iatom nlorb, lorb
4 1 2  iatom nlorb, lorb
5 1 2  iatom nlorb, lorb
6 1 2  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
0.220  0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

This run HOWEVER gives an error in case.outputorbup/dn file



 Conflict in atom indexes: iatom   2 ne jatom   1



This will works if I put U = 0eV at Sm in step (2). But before proceeding I
wanted to clarify the following

(I) Is this expected behavior ?

(II) If I put a U of 0 eV at Sm, will that mimic a calculation with U only
at Co site?


I can make this work by swapping the atom (putting the Co first) in the
structure files, but then I will have to restart the entire run.

Your suggestions and thoughts are much appreciated.

Thanks in advance.


Regards,
David Yang
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Re: [Wien] LDA+U +SOC calculations

[tran]

I would try all procedures (so then orb, orb then so,
and so and orb at the same time) to see what comes out:
different solutions are obtained or always the same is obtained?
For f-systems in particular, there may be several local minima
that can be stabilized and usually one choose the one with the
most negative energy. Playing with the occupation matrix
(-orbc) may be necessary to get the lowest one.

FT

On Tuesday 2018-03-20 21:25, Karel Vyborny wrote:


Date: Tue, 20 Mar 2018 21:25:01
From: Karel Vyborny <vybor...@fzu.cz>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] LDA+U +SOC calculations

Why not running both at the same time (runsp_lapw -so -orb)? Is there any 
problem about it?


Karel



--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Tue, 20 Mar 2018, Xavier Rocquefelte wrote:



Dear Sylwia

I will give you a chemist answer, which appears to work properly in many
cases.

If you have 3d elements, the crystal field (CF) is usually larger than SOC,
thus I will do first orb, and then include SO.

If you have 4f elements, the SOC is usually larger than the CF, thus I will
do first SO and then add orb.

It is not a general recipe. It must be adapted to the system and you have to
try.

Best Regards

Xavier


Le 20/03/2018 à 18:01, Sylwia Golab a écrit :
  Dear Mr Blaha and others,

  my question seems to be trivial and I am sorry about that, but I
  cannot find clear answer:
  what should we do first: calculations with SOC (without orb) and
  then include orb or calculations with orb (without SOC) and then
  include SOC?

  Best regards,
  Sylwia


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Re: [Wien] LDA+U +SOC calculations

[Karel Vyborny]

Why not running both at the same time (runsp_lapw -so -orb)? Is there any 
problem about it?


Karel



--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Tue, 20 Mar 2018, Xavier Rocquefelte wrote:



Dear Sylwia

I will give you a chemist answer, which appears to work properly in many
cases.

If you have 3d elements, the crystal field (CF) is usually larger than SOC,
thus I will do first orb, and then include SO.

If you have 4f elements, the SOC is usually larger than the CF, thus I will
do first SO and then add orb.

It is not a general recipe. It must be adapted to the system and you have to
try.

Best Regards

Xavier


Le 20/03/2018 à 18:01, Sylwia Golab a écrit :
  Dear Mr Blaha and others,

  my question seems to be trivial and I am sorry about that, but I
  cannot find clear answer:
  what should we do first: calculations with SOC (without orb) and
  then include orb or calculations with orb (without SOC) and then
  include SOC?

  Best regards,
  Sylwia


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Re: [Wien] LDA+U +SOC calculations

[Xavier Rocquefelte]

Dear Sylwia

I will give you a chemist answer, which appears to work properly in many 
cases.


If you have 3d elements, the crystal field (CF) is usually larger than 
SOC, thus I will do first orb, and then include SO.


If you have 4f elements, the SOC is usually larger than the CF, thus I 
will do first SO and then add orb.


It is not a general recipe. It must be adapted to the system and you 
have to try.


Best Regards

Xavier


Le 20/03/2018 à 18:01, Sylwia Golab a écrit :

Dear Mr Blaha and others,

my question seems to be trivial and I am sorry about that, but I 
cannot find clear answer:
what should we do first: calculations with SOC (without orb) and then 
include orb or calculations with orb (without SOC) and then include SOC?


Best regards,
Sylwia


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[Wien] LDA+U +SOC calculations

[Sylwia Golab]

Dear Mr Blaha and others,

my question seems to be trivial and I am sorry about that, but I cannot find 
clear answer:
what should we do first: calculations with SOC (without orb) and then include 
orb or calculations with orb (without SOC) and then include SOC?

Best regards,
Sylwia

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Re: [Wien] LDA+U approach

[tran]

Hi,

The method used in Dudarev's paper is the rotationally
invariant version of 1993 Anisimov's method. It corresponds to
nsic=1 in case.inorb.

FT

On Saturday 2017-06-10 07:29, Bramhachari Khamari wrote:


Date: Sat, 10 Jun 2017 07:29:07
From: Bramhachari Khamari <bramhachari.kham...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] LDA+U approach

Dear Peter Blaha,
 In WIEN2k manual it is mentioned that LDA+U(SIC)
method uses Anisimov approach (PRB 48, 16929 (1993)). But, in SRC_orb
folder, there are different versions of vldau.f files. Does WIEN2k14.2 use
Dudarev LDA+U approach (PRB 57,1505 (1998)) in stead of Anisimov approach.
  
Regards,
Bramhachari Khamari


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[Wien] LDA+U approach

[Bramhachari Khamari]

Dear Peter Blaha,
 In WIEN2k manual it is mentioned that LDA+U(SIC)
method uses Anisimov approach (PRB *48*, 16929 (1993)). But, in SRC_orb
folder, there are different versions of vldau.f files. Does WIEN2k14.2 use
Dudarev LDA+U approach (PRB *57*,1505 (1998)) in stead of Anisimov approach.

Regards,
Bramhachari Khamari
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[Wien] LDA+U and external magnetic field

[Avijeet Ray]

>
> Dear Wien2k community and Prof. Blaha,
>
>  I am trying to do a calculation using both LDA+U and external magnetic
> field simultaneously. I have seen previous emails regarding this. There is
> an old email where it is suggested how to  implement  both LDA+U and
> external magnetic field.
>

 http://wien.zeus.theochem.tuwien.ac.narkive.com/QtGeqKM4/
lda-u-external-field

There it is also suggested that spin orbit calculation (SO) should be
> performed . I want  to know, is it necessary to do a SO calculation? Since
> the email is quite old, is there any recent update in wien2k in this regard?
>


>  Moreover if someone can provide me the steps to do such a calculation it
> will be very helpful as it is not in the user guide and not much discussed
> in the mailing list.
>

   Any help would be highly appreciated,

  Thanking you
   Avijeet



-- 
Avijeet Ray
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee
Roorkee -247667
Uttarakhand
India
Mob: +91 8938908313
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[Wien] LDA+U and external magnetic field

[Bin Shao]

Dear all,

I intend to calculated the split of f-band in the external magnetic field.
Normally, the Hubbard U should be applied to the f-orbital. So how to
achieve LDA+U and the external magnetic field in a single scf calculation?

Best,

Bin

-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] LDA-U error for SrVO3 during orb

[Soumen Bag]

 I just wanted to learn the method,

Problem is sorted out. I had small mistake in indm file. This SCF cycle was
showing vec2old_lapw: Command not found and at the end Unmatched . .
Is it everything fine?


Thanks,



*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Fri, Jun 5, 2015 at 1:57 PM, Elias Assmann elias.assm...@gmail.com
wrote:

 -BEGIN PGP SIGNED MESSAGE-
 Hash: SHA1

 Soumen,

 On 06/05/2015 09:40 AM, Soumen Bag wrote:
  This time  i am getting '*Error in Vorb*' at second iteration. I
  used following initializations switch.

 You might try giving a little more information … (Error message?
 .inorb?  .indm?)

 As a wild guess, I conjecture that you forgot the case.indm file.

 Also, are you calculating SrVO₃ with LDA+U just to learn the method?
 If you are actually interested in results, I should add that the
 method does not make much sense for this material.


 Elias


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Re: [Wien] LDA-U error for SrVO3 during orb

[Soumen Bag]

Dear Gavin Abo,


Thanks for your useful comment.
This time  i am getting '*Error in Vorb*' at second iteration. I used
following initializations switch.

 switches for instgen_lapw :: -nm  (i also tried with -up)
 spin polarization  :: y
 antiferromagnetic :: N


Thanks,




*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Tue, Jun 2, 2015 at 10:15 AM, Gavin Abo gs...@crimson.ua.edu wrote:

  As described in section 4.5.6 Orbital potentials on page 47 in the
 WIEN2k 14.2 usersguide [
 http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic
 LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb).

 It looks like you ran x orb instead of x orb -up (or x orb -dn) for
 a spin polarized calculation.


 On 6/1/2015 9:07 AM, Soumen Bag wrote:

 Dear Wien2k experts,

 I want to do LDA-U  non magnetic calculation for SrVO3 using *LSDA*
 correlation function. I am getting following error during *ord*
 execution.

 =
 *end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
 =


 i used following *case.inorb* file
 =
   1  1  0 nmod, natorb, ipr
 PRATT  1.0BROYD/PRATT, mixing
   2 1 2  iatom nlorb, lorb
   0  nsic 0..AFM, 1..SIC, 2..HFM
3.5 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
  ==
  any help will be appreciated.

  Thanks,

   *Soumen Kumar Bag*
 *Physical Science Dept.*
 *IISC*


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Re: [Wien] LDA-U error for SrVO3 during orb

[Gavin Abo]

No, those are errors that you should address.  The vec2old_lapw error 
should be resolved first, because it might be causing the unmatched error.


Usually, the vec2old_lapw: Command not found occurs because tcsh is 
not installed.  Though, it could also happen if the Linux environment 
cannot find the vec2old_lapw file. [ 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html 
]


On 6/5/2015 2:56 AM, Soumen Bag wrote:


 I just wanted to learn the method,

Problem is sorted out. I had small mistake in indm file. This SCF 
cycle was showing vec2old_lapw: Command not found and at the end 
Unmatched . . Is it everything fine?



Thanks,



*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
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Re: [Wien] LDA-U error for SrVO3 during orb

[Soumen Bag]

I have installed 'tsch' that removed vec2old_lapw: Command not found. But
still at the end of each cycle 'unmatched error are there.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Fri, Jun 5, 2015 at 7:22 PM, Gavin Abo gs...@crimson.ua.edu wrote:

  No, those are errors that you should address.  The vec2old_lapw error
 should be resolved first, because it might be causing the unmatched error.

 Usually, the vec2old_lapw: Command not found occurs because tcsh is not
 installed.  Though, it could also happen if the Linux environment cannot
 find the vec2old_lapw file. [
 https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html
 ]

 On 6/5/2015 2:56 AM, Soumen Bag wrote:


  I just wanted to learn the method,

 Problem is sorted out. I had small mistake in indm file. This SCF cycle
 was showing vec2old_lapw: Command not found and at the end Unmatched .
 . Is it everything fine?


  Thanks,



  *Soumen Kumar Bag*
 *Physical Science Dept.*
 *IISC*


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Re: [Wien] LDA-U error for SrVO3 during orb

[Gavin Abo]

Ok, good to hear that the problem is resolved.

On 6/5/2015 1:34 PM, Soumen Bag wrote:
This time i deleted all the files and started the calculation from 
fresh. there is no longer unmatched error.


Many Many thanks for the help.


*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Sat, Jun 6, 2015 at 12:20 AM, Gavin Abo gs...@crimson.ua.edu 
mailto:gs...@crimson.ua.edu wrote:


It is difficult to tell where the error is coming from.  Can you
try running the scf with the verbose switch (-v)?

For example, in a terminal, try running one cycle:

csh -v $WIENROOT/run_lapw -NI -i 1

What output does it give you just before the error (Unmatched .)?


On 6/5/2015 10:41 AM, Soumen Bag wrote:

I have installed 'tsch' that removed vec2old_lapw: Command
not found. But still at the end of each cycle 'unmatched
error are there.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Fri, Jun 5, 2015 at 7:22 PM, Gavin Abo
gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote:

No, those are errors that you should address.  The
vec2old_lapw error should be resolved first, because it
might be causing the unmatched error.

Usually, the vec2old_lapw: Command not found occurs
because tcsh is not installed.  Though, it could also
happen if the Linux environment cannot find the
vec2old_lapw file. [

https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html
]

On 6/5/2015 2:56 AM, Soumen Bag wrote:


 I just wanted to learn the method,

Problem is sorted out. I had small mistake in indm
file. This SCF cycle was showing vec2old_lapw: Command
not found and at the end Unmatched . . Is it
everything fine?


Thanks,



*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


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[Wien] LDA-U error for SrVO3 during orb

[Soumen Bag]

Dear Wien2k experts,

I want to do LDA-U  non magnetic calculation for SrVO3 using *LSDA*
correlation function. I am getting following error during *ord*
execution.

=
*end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
=


i used following *case.inorb* file
=
  1  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  2 1 2  iatom nlorb, lorb
  0  nsic 0..AFM, 1..SIC, 2..HFM
   3.5 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
==
any help will be appreciated.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
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Re: [Wien] LDA-U error for SrVO3 during orb

[Gavin Abo]

As described in section 4.5.6 Orbital potentials on page 47 in the 
WIEN2k 14.2 usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic 
LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb).


It looks like you ran x orb instead of x orb -up (or x orb -dn) 
for a spin polarized calculation.


On 6/1/2015 9:07 AM, Soumen Bag wrote:

Dear Wien2k experts,

I want to do LDA-U  non magnetic calculation for SrVO3 using *LSDA* 
correlation function. I am getting following error during *ord* 
execution.


=
*end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
=


i used following *case.inorb* file
=
  1  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  2 1 2  iatom nlorb, lorb
  0  nsic 0..AFM, 1..SIC, 2..HFM
   3.5 0.00U J (Ry)   Note: we recommend to use U_eff = U-J 
and J=0

==
any help will be appreciated.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
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[Wien] LDA+U+SOC error

[liumin]

Dear Prof . Blaha  and all:


 I have a LDA+U+SOC calculation with wien2k_13.1, I have two different methods 
by using  LDA+U+SOC:
the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec 0.1 
-cc 0.0001 -NI, the task can run successfully. 
However, When I used the command step by step:
 1 spin pol,
 2 save,
 3 initso,
 4 runsp -so,
 5 runsp -so -orb, the task has field, It always has the error like this:
 Error in LAPW1
 'SELECT' - no energy limits found for atom   8  L= 1  
 'SELECT' - E-bottom   -2.69021   E-top -200.0.
I want to konwn which method is the right one in wien2k, and how to solve the 
problem in the second method? 
Thank you very much!
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Re: [Wien] LDA+U+SOC error

[Oleg Rubel]

Generally, it is advised to run SCF without SOC first. Also, I have seen
some ghost states appear in SOC calculations with additional LO where you
don't need them.

I hope this helps
Oleg
On Jul 2, 2014 9:12 AM, liumin liumin3683...@163.com wrote:

 Dear Prof . Blaha  and all:

  I have a LDA+U+SOC calculation with wien2k_13.1, I have two different
 methods by using  LDA+U+SOC:
 the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec
 0.1 -cc 0.0001 -NI, the task can run successfully.
 However, When I used the command step by step:
  1 spin pol,
  2 save,
  3 initso,
  4 runsp -so,
  5 runsp -so -orb, the task has field, It always has the error like this:
  Error in LAPW1
  'SELECT' - no energy limits found for atom   8  L= 1

  'SELECT' - E-bottom   -2.69021   E-top -200.0.
 I want to konwn which method is the right one in wien2k, and how to solve
 the problem in the second method?
 Thank you very much!
 Best Wishes



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[Wien] LDA+U+SO is applicable to f orbitals only in rare-earths?

[idris.09 idris]

Respected Dr. Peter Blaha and other users

presently i am doing band structure calculations of rare earth
semiconductor system. i perform GGA+U+SO and i applied the U to f orbitals.
i found that the band gap of the compound is not matching the experimental
value. then i tried to apply the same value of U to d orbital of the same
atom and i obtained the correct band gap. my system is having 14 f
electrons where as d orbital is partially filled. Is it right to apply U to
whatever orbital we wish or it must be applied to both valence orbitals
(here d and f)

Thanks in advance

with regards

Idris Hamid
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[Wien] LDA+U error

[idris.09 idris]

Dear wien2k users

I am trying to calculate the band structure of a system and i tried lda+u
calculation. I could not understand the procedure how to proceed for the
calculation.
i simply performed spin polarized calculations, then i copied case.indm and
case.inorb files from src_templates and then renamed them. when i proceed
for lda+u calculations cycle ist run well but in second cycle it displays

stop error: the required input file lunspor.indmc for the next step
could not be found

i am not able to understand this. Please suggest me the possible
solutions and correct me if i am wrong.

With regards

Idris
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[Wien] LDA+U error

[Kim Kyoo]

You need case.indmc instead case.indm for complex calculation. Just copy
indm to indmc.

Best
kyoo
2013. 3. 12. ?? 8:10? idris.09 idris idris.09 at gmail.com?? ??:

 Dear wien2k users

 I am trying to calculate the band structure of a system and i tried lda+u
 calculation. I could not understand the procedure how to proceed for the
 calculation.
 i simply performed spin polarized calculations, then i copied case.indm
 and case.inorb files from src_templates and then renamed them. when i
 proceed for lda+u calculations cycle ist run well but in second cycle it
 displays

 stop error: the required input file lunspor.indmc for the next step could not 
 be found

 i am not able to understand this. Please suggest me the possible solutions 
 and correct me if i am wrong.

 With regards

 Idris


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[Wien] LDA+U

[mourad boujnah]

Dear WIEN2k users and Prof Blaha,

I tested the LDA + U  for having the correction  value of gap.I have
initialized the calculation, in the file. inorb i have make U=4Ev and J=0.0
the dos show no  change between LSDA and LSDA + U

  1  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2  iatom nlorb, lorb
  8 1 3  iatom nlorb, lorb
  1  nsic 0..AFM, 1..SIC, 2..HFM
  4.00 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
  4.00 0.00U J

Some one help how to find the correction u if we have some methods to
calculate?

Thank you in advance.

Cordially



-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email: *boujnah.mourad at gmail.com*
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[Wien] LDA+U

[Lyudmila Dobysheva]

20.02.2013 18:34, mourad boujnah wrote:
 I tested the LDA + U  for having the correction  value of gap.I have
 initialized the calculation, in the file. inorb i have make U=4Ev and
 J=0.0 the dos show no  change between LSDA and LSDA + U
1  2  0 nmod, natorb, ipr
 PRATT  1.0BROYD/PRATT, mixing
1 1 2  iatom nlorb, lorb
8 1 3  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
4.00 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
4.00 0.00U J

Dear Mourad BOUJNAH,

I first see that you took U=4Ry (not 4 eV).
Second, you did +U at d-electrons of first atom and at f-electrons of 
8th atom with both 4Ry.

Is this really what you want?

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] LDA+U problems

[Peter Blaha]

Use only positive values. Maybe the UG is not clear enough.

Am 03.12.2012 21:51, schrieb Jifeng Sun:
 Dear Dr. Fecher,

 Thank you for your reply. As I read from the user guide, those are the atom 
 idexes from *.struct file. And they are positive for cubic system, negative 
 for non-cubic system.

 Cheers,
 Jifeng

 - Original Message -
 From: Gerhard Fecher fecher at uni-mainz.de
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Monday, December 3, 2012 2:18:24 PM
 Subject: Re: [Wien] LDA+U problems

 why is your atom number negative (-4) ?

 Ciao
 Gerhard

 DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
 I think the problem, to be quite honest with you,
 is that you have never actually known what the question is.

 
 Dr. Gerhard H. Fecher
 Institut of Inorganic and Analytical Chemistry
 Johannes Gutenberg - University
 55099 Mainz
 
 Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
 zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at 
 magnet.fsu.edu]
 Gesendet: Montag, 3. Dezember 2012 19:37
 An: A Mailing list for WIEN2k users
 Betreff: [Wien] LDA+U problems

 Dear WIEN2K users,

 I am trying to run LDA+U in my system which contains Yb3+ using wien version 
 11.1. I followed each step in the UG on w2web and had all the required files 
 (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this 
 number to 1 Ryd later on but no difference). The problem is the expected 
 shift of the 4f orbital of Yb didn't appear. I didn't find any differences 
 before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA 
 first and plus U, but no obvious difference at all. I also checked the output 
 files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup 
 and *.vorbdn are empty. I really want to know the exact procedure for running 
 a LSDA+U+SOC calculation.

 Thanks for your attention.

 Here are my input file for *.inorb and *.indm.

 *.inorb

   1  1  0 nmod, natorb, ipr
 PRATT  1.0BROYD/PRATT, mixing
-4 1 3  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
   0.6 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

 *.indm

 -9.  Emin cutoff energy
   1   number of atoms for which density matrix is 
 calculated
   -4  1  3  index of 1st atom, number of L's, L1
   0 0   r-index, (l,s)index


 Cheers,

 Jifeng Sun





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

[Wien] LDA+U problems

[Jifeng Sun]

Dear Dr. Blaha,

Thank you so much, that helps a lot.

Regards,
Jifeng

PhD candidate 
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical  Biomedical Engineering 
FAMU-FSU College of Engineering
Florida State University
sun at magnet.fsu.edu 

- Original Message -
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, December 4, 2012 1:29:02 AM
Subject: Re: [Wien] LDA+U problems

Use only positive values. Maybe the UG is not clear enough.

Am 03.12.2012 21:51, schrieb Jifeng Sun:
 Dear Dr. Fecher,

 Thank you for your reply. As I read from the user guide, those are the atom 
 idexes from *.struct file. And they are positive for cubic system, negative 
 for non-cubic system.

 Cheers,
 Jifeng

 - Original Message -
 From: Gerhard Fecher fecher at uni-mainz.de
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Monday, December 3, 2012 2:18:24 PM
 Subject: Re: [Wien] LDA+U problems

 why is your atom number negative (-4) ?

 Ciao
 Gerhard

 DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
 I think the problem, to be quite honest with you,
 is that you have never actually known what the question is.

 
 Dr. Gerhard H. Fecher
 Institut of Inorganic and Analytical Chemistry
 Johannes Gutenberg - University
 55099 Mainz
 
 Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
 zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at 
 magnet.fsu.edu]
 Gesendet: Montag, 3. Dezember 2012 19:37
 An: A Mailing list for WIEN2k users
 Betreff: [Wien] LDA+U problems

 Dear WIEN2K users,

 I am trying to run LDA+U in my system which contains Yb3+ using wien version 
 11.1. I followed each step in the UG on w2web and had all the required files 
 (*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this 
 number to 1 Ryd later on but no difference). The problem is the expected 
 shift of the 4f orbital of Yb didn't appear. I didn't find any differences 
 before and after the U-term added. I have tried LSDA only, LSDA+U, and LSDA 
 first and plus U, but no obvious difference at all. I also checked the output 
 files but I didn't find the *.outputorb and *.scforb. And both the *.vorbup 
 and *.vorbdn are empty. I really want to know the exact procedure for running 
 a LSDA+U+SOC calculation.

 Thanks for your attention.

 Here are my input file for *.inorb and *.indm.

 *.inorb

   1  1  0 nmod, natorb, ipr
 PRATT  1.0BROYD/PRATT, mixing
-4 1 3  iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
   0.6 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

 *.indm

 -9.  Emin cutoff energy
   1   number of atoms for which density matrix is 
 calculated
   -4  1  3  index of 1st atom, number of L's, L1
   0 0   r-index, (l,s)index


 Cheers,

 Jifeng Sun





 ___
 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

 ___
 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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[Wien] LDA+U problems

[Jifeng Sun]

Dear WIEN2K users,

I am trying to run LDA+U in my system which contains Yb3+ using wien version 
11.1. I followed each step in the UG on w2web and had all the required files 
(*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this 
number to 1 Ryd later on but no difference). The problem is the expected shift 
of the 4f orbital of Yb didn't appear. I didn't find any differences before and 
after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus 
U, but no obvious difference at all. I also checked the output files but I 
didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn 
are empty. I really want to know the exact procedure for running a LSDA+U+SOC 
calculation. 

Thanks for your attention. 

Here are my input file for *.inorb and *.indm.

*.inorb

 1  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  -4 1 3  iatom nlorb, lorb
  1  nsic 0..AFM, 1..SIC, 2..HFM
 0.6 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

*.indm

-9.  Emin cutoff energy
 1   number of atoms for which density matrix is calculated
 -4  1  3  index of 1st atom, number of L's, L1
 0 0   r-index, (l,s)index


Cheers,

Jifeng Sun




 

[Wien] LDA+U problems

[Fecher, Gerhard]

why is your atom number negative (-4) ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
I think the problem, to be quite honest with you,
is that you have never actually known what the question is.


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at 
magnet.fsu.edu]
Gesendet: Montag, 3. Dezember 2012 19:37
An: A Mailing list for WIEN2k users
Betreff: [Wien] LDA+U problems

Dear WIEN2K users,

I am trying to run LDA+U in my system which contains Yb3+ using wien version 
11.1. I followed each step in the UG on w2web and had all the required files 
(*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this 
number to 1 Ryd later on but no difference). The problem is the expected shift 
of the 4f orbital of Yb didn't appear. I didn't find any differences before and 
after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus 
U, but no obvious difference at all. I also checked the output files but I 
didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn 
are empty. I really want to know the exact procedure for running a LSDA+U+SOC 
calculation.

Thanks for your attention.

Here are my input file for *.inorb and *.indm.

*.inorb

 1  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  -4 1 3  iatom nlorb, lorb
  1  nsic 0..AFM, 1..SIC, 2..HFM
 0.6 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

*.indm

-9.  Emin cutoff energy
 1   number of atoms for which density matrix is calculated
 -4  1  3  index of 1st atom, number of L's, L1
 0 0   r-index, (l,s)index


Cheers,

Jifeng Sun





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[Wien] LDA+U problems

[Jifeng Sun]

Dear Dr. Fecher,

Thank you for your reply. As I read from the user guide, those are the atom 
idexes from *.struct file. And they are positive for cubic system, negative for 
non-cubic system.

Cheers,
Jifeng 

- Original Message -
From: Gerhard Fecher fec...@uni-mainz.de
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, December 3, 2012 2:18:24 PM
Subject: Re: [Wien] LDA+U problems

why is your atom number negative (-4) ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
I think the problem, to be quite honest with you,
is that you have never actually known what the question is.


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jifeng Sun [sun at 
magnet.fsu.edu]
Gesendet: Montag, 3. Dezember 2012 19:37
An: A Mailing list for WIEN2k users
Betreff: [Wien] LDA+U problems

Dear WIEN2K users,

I am trying to run LDA+U in my system which contains Yb3+ using wien version 
11.1. I followed each step in the UG on w2web and had all the required files 
(*.inorb, *.indm). And the U parameter I defined was 0.6Ryd (I changed this 
number to 1 Ryd later on but no difference). The problem is the expected shift 
of the 4f orbital of Yb didn't appear. I didn't find any differences before and 
after the U-term added. I have tried LSDA only, LSDA+U, and LSDA first and plus 
U, but no obvious difference at all. I also checked the output files but I 
didn't find the *.outputorb and *.scforb. And both the *.vorbup and *.vorbdn 
are empty. I really want to know the exact procedure for running a LSDA+U+SOC 
calculation.

Thanks for your attention.

Here are my input file for *.inorb and *.indm.

*.inorb

 1  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  -4 1 3  iatom nlorb, lorb
  1  nsic 0..AFM, 1..SIC, 2..HFM
 0.6 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

*.indm

-9.  Emin cutoff energy
 1   number of atoms for which density matrix is calculated
 -4  1  3  index of 1st atom, number of L's, L1
 0 0   r-index, (l,s)index


Cheers,

Jifeng Sun





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[Wien] LDA+U+SOC with UJ inputs

[kangb...@lycos.co.kr]

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[Wien] LDA+U: around mean field

[Kateryna Foyevtsova]

Dear Wien2k experts,

should one use Ueff=U-J, J=0 also in the 'around mean field'  DC
correction scheme (option 0 in case.inorb)?

Thanks!

Kateryna Foyevtsova

[Wien] LDA+U+SOC problem

[Peter Blaha]

Sorry, I gave a wrong advise.

When usng LDA+U you have to use runsp_c  (and cannot use run_lapw).

So you have to accept the tetragonal symmetry structure with 16 operation.



Am 02.08.2012 23:01, schrieb Zhang Haijun:


 On Wed, Aug 1, 2012 at 11:19 PM, Peter Blaha pblaha at theochem.tuwien.ac.at 
 mailto:pblaha at theochem.tuwien.ac.at wrote:

 i) If your case is non-magnetic, you should do the whole calculation with
 run_lapw   and not with   runsp(_c)_lapw

But I cannot just do LDA+U with run_lapw. Is it true?
If it is true, how can I do LDA+U+SOC for cubic symmetry? This cubic 
 symmetry is very important.


 ii) Even when using   runsp_c_lapw, the program lapwdm checks the 
 symmetry of
 a magnetic SO calculation, and it will stop, if you do not follow the 
 suggestions
 of initso_lapw and break the symmetry properly by using the new struct 
 file.
 Eventually, with runsp_c it may come out that the splitted atoms are still
 identical (because the moment is constrained to be zero), but you have to
 obey symmetry requirements.

  I don't understand why runsp_c_lapw is designed to use magnetic 
 symmetry. This does not make sense.
  For my case, the real symmetry has 48 operations, but the new structure 
 only has 16 operations. The symmety is too low.

   Please try to help me to do LDA+U+SOC with cubic symmetry. Thanks!


 I'd use   run_lapw.



 --__--
 Von:
 Zhang Haijun hjzhang0428 at gmail.com mailto:hjzhang0428 at gmail.com
 Datum:
 01.08.2012 10:15
 An:
 wien at zeus.theochem.tuwien.ac.__at mailto:wien at 
 zeus.theochem.tuwien.ac.at


 Dear Wien2k developers,

  But recently when I use wien2k to calculate LDA+U+SOC, I got some 
 problems. Please help to fix it. Thank you very much!

  The details are in the following:


 - I am running wien version 12.1 on a workstation with
 operating system centos 5, fortran compiler ifort 11.1 and math libraries 
 mkl.

 - The purpose of my calculations is to get LDA+U+SOC.

 - I am running this case: these commands (eg. : run_lapw -p -so from
 command line, or w2web).

  The compound is rock-salt structure SmS.
  The case.struct, case.in1, case.inorb, case.indm(c), case.inso and 
 other input files are attahced.
  PBE is used, and rkmax=9. k-mesh=10x10x10

 the commands:
 1) initso_lapw
(because this coupond is nomagnetic, I keep the old symmetry here)
 2) runsp_c_lapw -p -orb -so -NI -i 100


 - The program stops at this point, or produces suspicious output here
 ...  This is the content of the error file / the case.dayfile /
 STDOUT.  This is the bottom of the output file (like the part of
 case.output1 you show below).
   1) error files: **  Error in Parallel LAPWDM

   2) case.dayfile:
 Calculating SmS in /home/hjzhang/pub/wien2k/DATA/__SmS
 on centos1 with PID 6534
 using WIEN2k_12.1 (Release 22/7/2012) in /home/hjzhang/pub/wien2k/src


  start   (Wed Aug  1 00:35:22 PDT 2012) with lapw0 (100/99 to go)

  cycle 1 (Wed Aug  1 00:35:22 PDT 2012)  (100/99 to go)

 lapw0 -p(00:35:22) starting parallel lapw0 at Wed Aug  1 
 00:35:22 PDT 2012
  .machine0 : processors
 running lapw0 in single mode
 3.025u 0.519s 0:03.54 99.7% 0+0k 0+0io 0pf+0w
 lapw1  -up -p   (00:35:26) starting parallel lapw1 at Wed Aug  1 
 00:35:26 PDT 2012
 -  starting parallel LAPW1 jobs at Wed Aug  1 00:35:26 PDT 2012
 running LAPW1 in parallel mode (using .machines)
 1 number_of_parallel_jobs
   centos1(47) 2.932u 0.697s 0:03.63 99.7%0+0k 0+0io 0pf+0w
 Summary of lapw1para:
 centos1   k=47user=2.932  wallclock=3.63
 2.980u 1.111s 0:05.37 76.1% 0+0k 0+0io 0pf+0w
 copying vectorup to SmS.vectordn_1
 lapwso -up -orb -p  (00:35:32) running LAPWSO in parallel mode
centos1 4.009u 0.575s 0:04.58 99.7% 0+0k 0+0io 0pf+0w
 Summary of lapwsopara:
 centos1   user=4.009  wallclock=4.58
 4.028u 0.860s 0:04.83 101.0%0+0k 0+0io 0pf+0w
 lapw2 -c -up -so -p (00:35:36) running LAPW2 in parallel mode
centos1 1.752u 0.285s 0:02.19 92.6% 0+0k 0+0io 0pf+0w
 Summary of lapw2para:
 centos1   user=1.752  wallclock=2.19
 1.863u 0.746s 0:03.70 70.2% 0+0k 0+0io 0pf+0w
 lapwdm -up -p -so -c(00:35:40) running LAPWDM in parallel 
 mode
 **  LAPWDM crashed!
 0.024u 0.243s 0:02.20 11.8% 0+0k 0+0io 0pf+0w
 error: command   /home/hjzhang/pub/wien2k/src/__lapwdmcpara -up -c -so 
 uplapwdm.def   failed

 stop error

3) STDOUT:
   LAPW0 END
   LAPW1 END
 LAPWSO END
 LAPW2 - FERMI; weighs written
   LAPW2 END
   SUMPARA END

[Wien] LDA+U+SOC problem

[Peter Blaha]

i) If your case is non-magnetic, you should do the whole calculation with
run_lapw   and not with   runsp(_c)_lapw

ii) Even when using   runsp_c_lapw, the program lapwdm checks the symmetry of
a magnetic SO calculation, and it will stop, if you do not follow the 
suggestions
of initso_lapw and break the symmetry properly by using the new struct file.
Eventually, with runsp_c it may come out that the splitted atoms are still
identical (because the moment is constrained to be zero), but you have to
obey symmetry requirements.

I'd use   run_lapw.




Von:
Zhang Haijun hjzhang0428 at gmail.com
Datum:
01.08.2012 10:15
An:
wien at zeus.theochem.tuwien.ac.at

Dear Wien2k developers,

 But recently when I use wien2k to calculate LDA+U+SOC, I got some 
problems. Please help to fix it. Thank you very much!

 The details are in the following:


- I am running wien version 12.1 on a workstation with
operating system centos 5, fortran compiler ifort 11.1 and math libraries mkl.

- The purpose of my calculations is to get LDA+U+SOC.

- I am running this case: these commands (eg. : run_lapw -p -so from
command line, or w2web).

 The compound is rock-salt structure SmS.
 The case.struct, case.in1, case.inorb, case.indm(c), case.inso and other 
input files are attahced.
 PBE is used, and rkmax=9. k-mesh=10x10x10

the commands:
1) initso_lapw
   (because this coupond is nomagnetic, I keep the old symmetry here)
2) runsp_c_lapw -p -orb -so -NI -i 100


- The program stops at this point, or produces suspicious output here
...  This is the content of the error file / the case.dayfile /
STDOUT.  This is the bottom of the output file (like the part of
case.output1 you show below).
  1) error files: **  Error in Parallel LAPWDM

  2) case.dayfile:
Calculating SmS in /home/hjzhang/pub/wien2k/DATA/SmS
on centos1 with PID 6534
using WIEN2k_12.1 (Release 22/7/2012) in /home/hjzhang/pub/wien2k/src


 start   (Wed Aug  1 00:35:22 PDT 2012) with lapw0 (100/99 to go)

 cycle 1 (Wed Aug  1 00:35:22 PDT 2012)  (100/99 to go)

lapw0 -p(00:35:22) starting parallel lapw0 at Wed Aug  1 00:35:22 PDT 
  2012
 .machine0 : processors
running lapw0 in single mode
3.025u 0.519s 0:03.54 99.7% 0+0k 0+0io 0pf+0w
lapw1  -up -p   (00:35:26) starting parallel lapw1 at Wed Aug  1 
  00:35:26 PDT 2012
-  starting parallel LAPW1 jobs at Wed Aug  1 00:35:26 PDT 2012
running LAPW1 in parallel mode (using .machines)
1 number_of_parallel_jobs
  centos1(47) 2.932u 0.697s 0:03.63 99.7%0+0k 0+0io 0pf+0w
Summary of lapw1para:
centos1   k=47user=2.932  wallclock=3.63
2.980u 1.111s 0:05.37 76.1% 0+0k 0+0io 0pf+0w
copying vectorup to SmS.vectordn_1
lapwso -up -orb -p  (00:35:32) running LAPWSO in parallel mode
   centos1 4.009u 0.575s 0:04.58 99.7% 0+0k 0+0io 0pf+0w
Summary of lapwsopara:
centos1   user=4.009  wallclock=4.58
4.028u 0.860s 0:04.83 101.0%0+0k 0+0io 0pf+0w
lapw2 -c -up -so -p (00:35:36) running LAPW2 in parallel mode
   centos1 1.752u 0.285s 0:02.19 92.6% 0+0k 0+0io 0pf+0w
Summary of lapw2para:
centos1   user=1.752  wallclock=2.19
1.863u 0.746s 0:03.70 70.2% 0+0k 0+0io 0pf+0w
lapwdm -up -p -so -c(00:35:40) running LAPWDM in parallel mode
**  LAPWDM crashed!
0.024u 0.243s 0:02.20 11.8% 0+0k 0+0io 0pf+0w
error: command   /home/hjzhang/pub/wien2k/src/lapwdmcpara -up -c -so 
uplapwdm.def   failed

stop error

   3) STDOUT:
  LAPW0 END
  LAPW1 END
LAPWSO END
LAPW2 - FERMI; weighs written
  LAPW2 END
  SUMPARA END

stop error

   4) the bottom of output:

   7.17289647.18438417.21852877.25827047.2977652
   7.34746357.42401007.47680037.48875007.4917268
   7.50555307.55537057.57495127.58972307.6771047
   7.69326327.73254037.75127317.77836757.8329630
   7.95478027.95825117.96955297.98220747.9989245

 0 EIGENVALUES BELOW THE ENERGY   -9.0


NUMBER OF K-POINTS:  47
=== TOTAL CPU   TIME:  0.1 (INIT =  0.0 + K-POINTS =  0.1)
   Maximum WALL clock time:3.36647391319275
   Maximum CPU time:   2.85


- I have already tried the following things (bla bla bla) and they did
or did not work, did or did not make any difference.

   1) When I run initso_lapw, LDA+U+SOC can be done if I accept the new 
structure.
   Because this coupond is nomagnetic, the old symmetry need to be held. if 
the new symmetry is accepted,
   LDA+U_SOC cannot be done as I showed above.
   2) When I run initso_lapw, LDA+SOC can be done if I keep the old structure.
   3) LDA+U can be well done.

 I have attahced all the input files. If possible, please give a try.




You should also obey 

[Wien] LDA+U+SOC problem

[Zhang Haijun]

On Wed, Aug 1, 2012 at 11:19 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 i) If your case is non-magnetic, you should do the whole calculation with
run_lapw   and not with   runsp(_c)_lapw

  But I cannot just do LDA+U with run_lapw. Is it true?
  If it is true, how can I do LDA+U+SOC for cubic symmetry? This cubic
symmetry is very important.


 ii) Even when using   runsp_c_lapw, the program lapwdm checks the
 symmetry of
 a magnetic SO calculation, and it will stop, if you do not follow the
 suggestions
 of initso_lapw and break the symmetry properly by using the new struct
 file.
 Eventually, with runsp_c it may come out that the splitted atoms are still
 identical (because the moment is constrained to be zero), but you have to
 obey symmetry requirements.

I don't understand why runsp_c_lapw is designed to use magnetic
symmetry. This does not make sense.
For my case, the real symmetry has 48 operations, but the new structure
only has 16 operations. The symmety is too low.

 Please try to help me to do LDA+U+SOC with cubic symmetry. Thanks!



 I'd use   run_lapw.



 --**--
 Von:
 Zhang Haijun hjzhang0428 at gmail.com
 Datum:
 01.08.2012 10:15
 An:
 wien at zeus.theochem.tuwien.ac.**at wien at zeus.theochem.tuwien.ac.at


 Dear Wien2k developers,

 But recently when I use wien2k to calculate LDA+U+SOC, I got some
 problems. Please help to fix it. Thank you very much!

 The details are in the following:


 - I am running wien version 12.1 on a workstation with
 operating system centos 5, fortran compiler ifort 11.1 and math libraries
 mkl.

 - The purpose of my calculations is to get LDA+U+SOC.

 - I am running this case: these commands (eg. : run_lapw -p -so from
 command line, or w2web).

 The compound is rock-salt structure SmS.
 The case.struct, case.in1, case.inorb, case.indm(c), case.inso and
 other input files are attahced.
 PBE is used, and rkmax=9. k-mesh=10x10x10

the commands:
1) initso_lapw
   (because this coupond is nomagnetic, I keep the old symmetry here)
2) runsp_c_lapw -p -orb -so -NI -i 100


 - The program stops at this point, or produces suspicious output here
 ...  This is the content of the error file / the case.dayfile /
 STDOUT.  This is the bottom of the output file (like the part of
 case.output1 you show below).
  1) error files: **  Error in Parallel LAPWDM

  2) case.dayfile:
 Calculating SmS in /home/hjzhang/pub/wien2k/DATA/**SmS
 on centos1 with PID 6534
 using WIEN2k_12.1 (Release 22/7/2012) in /home/hjzhang/pub/wien2k/src


 start   (Wed Aug  1 00:35:22 PDT 2012) with lapw0 (100/99 to go)

 cycle 1 (Wed Aug  1 00:35:22 PDT 2012)  (100/99 to go)

lapw0 -p(00:35:22) starting parallel lapw0 at Wed Aug  1 00:35:22
 PDT 2012
  .machine0 : processors
 running lapw0 in single mode
 3.025u 0.519s 0:03.54 99.7% 0+0k 0+0io 0pf+0w
lapw1  -up -p   (00:35:26) starting parallel lapw1 at Wed Aug  1
 00:35:26 PDT 2012
 -  starting parallel LAPW1 jobs at Wed Aug  1 00:35:26 PDT 2012
 running LAPW1 in parallel mode (using .machines)
 1 number_of_parallel_jobs
  centos1(47) 2.932u 0.697s 0:03.63 99.7%0+0k 0+0io 0pf+0w
Summary of lapw1para:
centos1   k=47user=2.932  wallclock=3.63
 2.980u 1.111s 0:05.37 76.1% 0+0k 0+0io 0pf+0w
 copying vectorup to SmS.vectordn_1
lapwso -up -orb -p  (00:35:32) running LAPWSO in parallel mode
   centos1 4.009u 0.575s 0:04.58 99.7% 0+0k 0+0io 0pf+0w
Summary of lapwsopara:
centos1   user=4.009  wallclock=4.58
 4.028u 0.860s 0:04.83 101.0%0+0k 0+0io 0pf+0w
lapw2 -c -up -so -p (00:35:36) running LAPW2 in parallel mode
   centos1 1.752u 0.285s 0:02.19 92.6% 0+0k 0+0io 0pf+0w
Summary of lapw2para:
centos1   user=1.752  wallclock=2.19
 1.863u 0.746s 0:03.70 70.2% 0+0k 0+0io 0pf+0w
lapwdm -up -p -so -c(00:35:40) running LAPWDM in parallel mode
 **  LAPWDM crashed!
 0.024u 0.243s 0:02.20 11.8% 0+0k 0+0io 0pf+0w
 error: command   /home/hjzhang/pub/wien2k/src/**lapwdmcpara -up -c -so
 uplapwdm.def   failed

stop error

   3) STDOUT:
  LAPW0 END
  LAPW1 END
 LAPWSO END
 LAPW2 - FERMI; weighs written
  LAPW2 END
  SUMPARA END

stop error

   4) the bottom of output:

   7.17289647.18438417.21852877.25827047.2977652
   7.34746357.42401007.47680037.48875007.4917268
   7.50555307.55537057.57495127.58972307.6771047
   7.69326327.73254037.75127317.77836757.8329630
   7.95478027.95825117.96955297.98220747.9989245

 0 EIGENVALUES BELOW THE ENERGY   -9.0
**

NUMBER OF K-POINTS:  47
=== TOTAL CPU   TIME:  0.1 (INIT =  0.0 + K-POINTS =
  0.1)
   Maximum WALL clock time:

[Wien] LDA+U

[Haranath Ghosh]

Is there any option to use LDA+U for oxygen or Halogen atoms in any current 
form of WIEN ?? If so where input should be put. When I use case.inorb it gives 
error and do not complete the scf run.
?
Looking forward to listen.? Thanks.

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[Wien] LDA+U

[علاء عبد الحميد]

Dears developer and subscribers
I tried to calculate the LDA+U for Er.
I statrt with spin polrized
then jcontso Er
-spin orbital
-dm
-orb

after the scf has finishe I calculated the band structure and the DOS for
SPIN-UP only.
I can't do them for SPIN-DOWN
 the proplem may be in the case.in1.
please advice me how can I calculate the SPIN-DOWN

thanks in advance
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[Wien] LDA+U

[Rocquefelte]

No, the problem is not in the case.in1 file.
Did you calculate the partial charges for spin down too?
If you are using the w2web interface, you should clic on spin down and 
redo the different steps before plotting the DOS.
It is similar for the band structure.

Regards

Xavier




On 03/04/2012 02:43 PM,  ??? ?? wrote:
 Dears developer and subscribers
 I tried to calculate the LDA+U for Er.
 I statrt with spin polrized
 then jcontso Er
 -spin orbital
 -dm
 -orb
 after the scf has finishe I calculated the band structure and the DOS 
 for SPIN-UP only.
 I can't do them for SPIN-DOWN
  the proplem may be in the case.in1.
 please advice me how can I calculate the SPIN-DOWN
 thanks in advance


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 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] lda+u calculation

[Fecher, Gerhard]

I guess the non-magnetic solution is the one where you started from the 
converged LDA calculation
and the magnetic one is the one where you started with LDA+U from scratch.

You did not tell much about the system you are calculating and why you used 
LDA+U
without knowing this, any thing for explanation just stays speculation.

Ciao
Gerhard




Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Yundi Quan [quanyundi at 
gmail.com]
Gesendet: Freitag, 17. Februar 2012 03:34
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] lda+u calculation

Both cases are very converged. One gives magnetic solution. The other gives 
non-magnetic solution. The magnetic solution is slightly lower in energy.




On Thu, Feb 16, 2012 at 4:48 PM, Laurence Marks L-marks at 
northwestern.edumailto:L-marks at northwestern.edu wrote:
Maybe, or maybe not! If both cases are well converged, that means that
for your approximations there are two locally stable spin states.
Maybe this is real, maybe not, that is hard to say.

2012/2/16 Yundi Quan quan at ms.physics.ucdavis.edumailto:quan at 
ms.physics.ucdavis.edu:
 You are right. The spin state is different in two cases. Applying U after a
 scf calculation seems to tend to reduce the magnetic moments.








 On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks L-marks at 
 northwestern.edumailto:L-marks at northwestern.edu
 wrote:

 If all other things are the same, the lowest energy is correct
 (variational principle). Probably the spin state is different in the
 two cases.

 But...please ensure that you really have both converged. Assuming that
 you have a recent version, do a grep -e :MV case.scf (with case
 replaced as appropriate). The % value should be small for true
 convergence; if it is not you do not have real convergence
 (technically it is called a trap).

 2012/2/16 Yundi Quan quanyundi at gmail.commailto:quanyundi at gmail.com:
  Dear Sir/Madam,
  When using LSDA+U, it is recommended to first do an LSDA caculation and
  then
  turn on U. I first did an LSDA calculation to convergence. Then, I
  turned on
  U. I also did a calculation by turning on U from the very beginning. I
  compared the two results, and found that the later is lower in energy.
  Which
  one is correct?
 
 
 
 
 
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.atmailto:Wien at 
  zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 



 --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.eduhttp://www.numis.northwestern.edu 
 1-847-491-3996tel:1-847-491-3996
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



 ___
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 Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.eduhttp://www.numis.northwestern.edu 
1-847-491-3996tel:1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi
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[Wien] lda+u calculation

[Yundi Quan]

Dear Sir/Madam,
When using LSDA+U, it is recommended to first do an LSDA caculation and
then turn on U. I first did an LSDA calculation to convergence. Then, I
turned on U. I also did a calculation by turning on U from the very
beginning. I compared the two results, and found that the later is lower in
energy. Which one is correct?
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[Wien] lda+u calculation

[Laurence Marks]

If all other things are the same, the lowest energy is correct
(variational principle). Probably the spin state is different in the
two cases.

But...please ensure that you really have both converged. Assuming that
you have a recent version, do a grep -e :MV case.scf (with case
replaced as appropriate). The % value should be small for true
convergence; if it is not you do not have real convergence
(technically it is called a trap).

2012/2/16 Yundi Quan quanyundi at gmail.com:
 Dear Sir/Madam,
 When using LSDA+U, it is recommended to first do an LSDA caculation and then
 turn on U. I first did an LSDA calculation to convergence. Then, I turned on
 U. I also did a calculation by turning on U from the very beginning. I
 compared the two results, and found that the later is lower in energy. Which
 one is correct?





 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[Wien] lda+u calculation

[Laurence Marks]

Maybe, or maybe not! If both cases are well converged, that means that
for your approximations there are two locally stable spin states.
Maybe this is real, maybe not, that is hard to say.

2012/2/16 Yundi Quan quan at ms.physics.ucdavis.edu:
 You are right. The spin state is different in two cases. Applying U after a
 scf calculation seems to tend to reduce the magnetic moments.








 On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks L-marks at northwestern.edu
 wrote:

 If all other things are the same, the lowest energy is correct
 (variational principle). Probably the spin state is different in the
 two cases.

 But...please ensure that you really have both converged. Assuming that
 you have a recent version, do a grep -e :MV case.scf (with case
 replaced as appropriate). The % value should be small for true
 convergence; if it is not you do not have real convergence
 (technically it is called a trap).

 2012/2/16 Yundi Quan quanyundi at gmail.com:
  Dear Sir/Madam,
  When using LSDA+U, it is recommended to first do an LSDA caculation and
  then
  turn on U. I first did an LSDA calculation to convergence. Then, I
  turned on
  U. I also did a calculation by turning on U from the very beginning. I
  compared the two results, and found that the later is lower in energy.
  Which
  one is correct?
 
 
 
 
 
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  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 



 --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu 1-847-491-3996
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



 ___
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 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[Wien] lda+u calculation

[Yundi Quan]

Hi,
I'm calculating NiO which is a canonical example of using LDA+U. Your
speculation is right. The non-magnetic case is the one where I started from
the converged LDA calculation. Is there a reason for that?



Yundi



On Thu, Feb 16, 2012 at 11:27 PM, Fecher, Gerhard fecher at uni-mainz.dewrote:

 I guess the non-magnetic solution is the one where you started from the
 converged LDA calculation
 and the magnetic one is the one where you started with LDA+U from scratch.

 You did not tell much about the system you are calculating and why you
 used LDA+U
 without knowing this, any thing for explanation just stays speculation.

 Ciao
 Gerhard



 
 Dr. Gerhard H. Fecher
 Institut of Inorganic and Analytical Chemistry
 Johannes Gutenberg - University
 55099 Mainz
 
 Von: wien-bounces at zeus.theochem.tuwien.ac.at [
 wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Yundi
 Quan [quanyundi at gmail.com]
 Gesendet: Freitag, 17. Februar 2012 03:34
 An: A Mailing list for WIEN2k users
 Betreff: Re: [Wien] lda+u calculation

 Both cases are very converged. One gives magnetic solution. The other
 gives non-magnetic solution. The magnetic solution is slightly lower in
 energy.




 On Thu, Feb 16, 2012 at 4:48 PM, Laurence Marks L-marks at northwestern.edu
 mailto:L-marks at northwestern.edu wrote:
 Maybe, or maybe not! If both cases are well converged, that means that
 for your approximations there are two locally stable spin states.
 Maybe this is real, maybe not, that is hard to say.

 2012/2/16 Yundi Quan quan at ms.physics.ucdavis.edumailto:
 quan at ms.physics.ucdavis.edu:
  You are right. The spin state is different in two cases. Applying U
 after a
  scf calculation seems to tend to reduce the magnetic moments.
 
 
 
 
 
 
 
 
  On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks 
 L-marks at northwestern.edumailto:L-marks at northwestern.edu
  wrote:
 
  If all other things are the same, the lowest energy is correct
  (variational principle). Probably the spin state is different in the
  two cases.
 
  But...please ensure that you really have both converged. Assuming that
  you have a recent version, do a grep -e :MV case.scf (with case
  replaced as appropriate). The % value should be small for true
  convergence; if it is not you do not have real convergence
  (technically it is called a trap).
 
  2012/2/16 Yundi Quan quanyundi at gmail.commailto:quanyundi at 
  gmail.com:
   Dear Sir/Madam,
   When using LSDA+U, it is recommended to first do an LSDA caculation
 and
   then
   turn on U. I first did an LSDA calculation to convergence. Then, I
   turned on
   U. I also did a calculation by turning on U from the very beginning. I
   compared the two results, and found that the later is lower in energy.
   Which
   one is correct?
  
  
  
  
  
   ___
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 Wien at zeus.theochem.tuwien.ac.at
   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
 
 
 
  --
  Professor Laurence Marks
  Department of Materials Science and Engineering
  Northwestern University
  www.numis.northwestern.eduhttp://www.numis.northwestern.edu
 1-847-491-3996tel:1-847-491-3996
  Research is to see what everybody else has seen, and to think what
  nobody else has thought
  Albert Szent-Gyorgi
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  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
 
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  zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 



 --
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.eduhttp://www.numis.northwestern.edu
 1-847-491-3996tel:1-847-491-3996
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
 ___
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 Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at
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[Wien] LDA+U

[Yundi Quan]

Hi, in the userguide, it says that if LDA+U is used in an unrestricted,
general way, it introduces an orbital field in the calculation. And it also
recommends turning on spin-orbital interaction first and then slowly turn on
LDA+U. Do I have to include spin-orbit coupling and then turn on LDA+U
slowly?

The  way I used to do LDA+U is to first generate structure file. Then
initialize. Finally, I will edit case.indm and case.inorb according to my
materials. Is it correct or not? Or should I always turn on Spin-Orbit
coupling?
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[Wien] LDA+U

[Yundi Quan]

Hi, in the userguide, it says that if LDA+U is used in an unrestricted,
general way, it introduces an orbital field in the calculation. And it also
recommends turning on spin-orbital interaction first and then slowly turn on
LDA+U.

What does an unrestricted, general way mean?
What is the general procedure for doing LDA+U caluclation?

The  way I used to do LDA+U is to first generate structure file. Then
initialize. Finally, I will edit case.indm and case.inorb according to my
materials. Is it correct or not? Or should I always turn on Spin-Orbit
coupling?
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[Wien] LDA+U

[Fagner Leite Leite]

--
Env. via Nokia E-mail

--Mensagem original--
De: Yundi Quan quanyundi at gmail.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Segunda-feira, 17 de Outubro de 2011 11h14min19s GMT-0700
Subject: [Wien] LDA+U

Hi, in the userguide, it says that if LDA+U is used in an unrestricted,
general way, it introduces an orbital field in the calculation. And it also
recommends turning on spin-orbital interaction first and then slowly turn on
LDA+U.

What does an unrestricted, general way mean?
What is the general procedure for doing LDA+U caluclation?

The  way I used to do LDA+U is to first generate structure file. Then
initialize. Finally, I will edit case.indm and case.inorb according to my
materials. Is it correct or not? Or should I always turn on Spin-Orbit
coupling?

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[Wien] LDA+U changed between the versions?

[mazin]

Laurence,

Thanks for your comments. It is a good idea to download a newer version 
anyway, but unfortunately my problem is of different sort. I can 
converged to the machine accuracy both calculations, WIEN2k_07 and 
WIEN2k_09, and the results are physically different. I have no problem 
with convergence in either case, and can verify manually that both 
calculations are fully converged. The problem is therefore unrelated to 
a possible bug in the mixing scheme.

Jianxin,
Ce in some compounds is in mixed valence state or close to that. In 
those cases, you may have problems with convergence, and you should be 
careful fighting these problems, because even if you manage to converge 
the calculations, that may be a rather unphysical solution. In CeTe3 Ce 
is not close to mixed valency so there is no problem with convergence. 
Neither should there be any with pnictides, assuming you are talking 
about U on Fe, except that LDA+U is completely unphysical for these 
materials.

Igor
-- 
**
Igor Mazin, NRL, code 6390, 4555 Overlook Ave SW, Washington, DC 20375
Phone: (202) 767-6990; Fax: (202) 404-7546; e-mail mazin at nrl.navy.mil
Home Page http://cst-www.nrl.navy.mil/users/mazin
**

[Wien] LDA+U changed between the versions?

[Peter Blaha]

What happens when you copy the clm* dmat* vorb* files from one directory
to the other and continue.

Did you just reach another state ? It could be because of different mixing...

 Thanks for your comments. It is a good idea to download a newer version 
 anyway, but unfortunately my problem is of different sort. I can 
 converged to the machine accuracy both calculations, WIEN2k_07 and 
 WIEN2k_09, and the results are physically different. I have no problem 
 with convergence in either case, and can verify manually that both 
 calculations are fully converged. The problem is therefore unrelated to 
 a possible bug in the mixing scheme.
 

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] LDA+U changed between the versions?

[mazin]

I agree. Unfortunately, the opposite is not necessarily true - LDA+U may 
converge well, and still be unphysical.

On 8/3/2010 11:36 AM, Laurence Marks wrote:
 One important addendum. If LDA+U is unphysical, it may not converge
 and nothing you do will make it! I ran into something like this some
 time ago when I tried PBE0 for a Ni surface.

 Unless you run into a (rare) bug in Wien2k, failure to converge or
 poor convergence is an indicator that the physics has been posed
 wrong.

[Wien] LDA+U changed between the versions?

[Laurence Marks]

 I do not see how. I start with the charge densities that in the old version
 were fully converged, the output was identical to the input.


Is the density matrix converged -- look in case.dmatup_old 
case.dmatup (I think). It is quite possible to have the densities
converged (e.g. :DIS), but the density matrix not -- this is then an
unfeasible solution (called a trap). I suspect this has happended many
times in the past and been mistaken for a real solution.

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.

[Wien] LDA+U changed between the versions?

[mazin]

This may have been already discussed here, but here is the question:
I have a calculation (CeTe3, if that matters) that was 2 years ago 
converged with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit.

Now if I try to run WIEN2k_09 on these files, it finds the calculation 
completely unconverged and eventually converges to a different solution, 
with the lower Hubbard band 1 eV higher and affecting the Fermi surface 
(the UHB is also higher by 1 eV). If I run my old WIEN2k_07 executable 
instead, I get the same result as before. In fact, my old calculation 
then appears fully converged when I run the '07 executable.

Has something drastically changed in the way how LDA+U is implemented or 
in the way how it interacts with spin-orbit?

Thanks!

[Wien] LDA+U changed between the versions?

[Jian-Xin Zhu]

Hi Laurence and Peter,

Has the version 10.2 been available for download?

Thanks,

Jianxin 



On Aug 2, 2010, at 3:45 PM, Laurence Marks wrote:

 Two comments:
 
 1. There was a bug in the density matrix mixing which was introduced
 with the hybrids (around Wien2k 8.X) which is corrected in 10.1. You
 may want to use the file read_denmat.f and write_denmat.f from the
 current SRC_mixer and replace the 9.2 versions, use the current
 SRC_mixer instead of your 9.2 version or (probably best) update to
 10.1. If you do not update keep a copy of the old versions just in
 case!
 
 2. Even though you think a LDA+U, hybrid or similar calculation is
 converged in terms of -cc or -ec, it may not in fact be properly
 converged. In the 10.1 version you want to do a grep -e :DMATR to
 check, look (by hand) at the new/old density matrix files. You can
 also do a grep -e :MVORD for 10.1 and some earlier versions. The 10.2
 mixer should do a better job.
 
 On Mon, Aug 2, 2010 at 4:16 PM, mazin mazin at nrl.navy.mil wrote:
 This may have been already discussed here, but here is the question:
 I have a calculation (CeTe3, if that matters) that was 2 years ago converged
 with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit.
 
 Now if I try to run WIEN2k_09 on these files, it finds the calculation
 completely unconverged and eventually converges to a different solution,
 with the lower Hubbard band 1 eV higher and affecting the Fermi surface (the
 UHB is also higher by 1 eV). If I run my old WIEN2k_07 executable instead, I
 get the same result as before. In fact, my old calculation then appears
 fully converged when I run the '07 executable.
 
 Has something drastically changed in the way how LDA+U is implemented or in
 the way how it interacts with spin-orbit?
 
 Thanks!
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
 
 
 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Chair, Commission on Electron Crystallography of IUCR
 www.numis.northwestern.edu/
 Electron crystallography is the branch of science that uses electron
 scattering and imaging to study the structure of matter.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

[Peter Blaha]

lapwdm needs the occupation numbers in the *weigh* files and without looking 
into
the code I'm not sure if they are produced by lapw2 with option ROOT.

My advise: use TETRA or TEMP.


Rolando Larico Mamani schrieb:
 Dear Prof. Blaha,
 
 Thank you very much for your help.
 I still have a doubt about it earlier.
 Professor Blaha, when using LDA+U approximation, the results of the my
 calculations for semiconductors materials are different if I use TETRA or 
 ROOT.
 Which one is correct?
 
 Calculations with LDA+U approximation, the ORB using the density matrix of 
 the
 LAPWDM.
 The subroutines that generate the density matrix are related directly to TETRA
 in the LAPW2?
 If they are related. How the they are related?
 
 Thank you,
 
 Rolando.
 
 ___
 Rolando Larico Mamani
 Departamento de F?sica dos Materiais e Mec?nica
 Instituto de F?sica, Universidade de S?o Paulo
 Cidade Universit?ria CEP 05508-090
 Caixa Postal 66318
 S?o Paulo, SP, Brasil
 e-mail: rlarico at if.usp.br
 
 
 Citando Peter Blaha pblaha at theochem.tuwien.ac.at:
 
 I have not used ROOT for several years!

 Use TETRA or TEMP. The choice between them is sometimes a matter of taste.

 Personally I prefer TETRA (since in principle it gives the correct
 occupation at T=0.
 However, it may require more k-points, 

 TEMP definitely helps scf-convergence (the larger the broadening,
 e.g.  0.020, the more it helps), but it may be dangerous since too
 large broadening leads to a wrong occupation and in magnetic systems
 the magnetic moment can be too small (or even vanish). Thus try to keep
 the broadening as small as possible (well below 0.010 ) and test it for
 your case and k-mesh.

 Rolando Larico Mamani schrieb:
 Dear Prof. Blaha and Wien-users,

 I use a supercell of 72 atoms to my calculations of semiconductors (GaN), in
 this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT.
 So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in
 case.in2c?
 Best regards,
 
 
 This message was sent using IFUSP Webmail - USP/Sao Paulo/Brazil.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

[Peter Blaha]

I have not used ROOT for several years!

Use TETRA or TEMP. The choice between them is sometimes a matter of taste.

Personally I prefer TETRA (since in principle it gives the correct 
occupation at T=0.
However, it may require more k-points, 

TEMP definitely helps scf-convergence (the larger the broadening,
e.g.  0.020, the more it helps), but it may be dangerous since too 
large broadening leads to a wrong occupation and in magnetic systems 
the magnetic moment can be too small (or even vanish). Thus try to keep 
the broadening as small as possible (well below 0.010 ) and test it for 
your case and k-mesh.

Rolando Larico Mamani schrieb:
 Dear Prof. Blaha and Wien-users,
 
 I use a supercell of 72 atoms to my calculations of semiconductors (GaN), in
 this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT.
 
 So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in
 case.in2c?
 
 Best regards,
 

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

[Rolando Larico Mamani]

Dear Prof. Blaha,

Thank you very much for your help.
I still have a doubt about it earlier.
Professor Blaha, when using LDA+U approximation, the results of the my
calculations for semiconductors materials are different if I use TETRA or ROOT.
Which one is correct?

Calculations with LDA+U approximation, the ORB using the density matrix of the
LAPWDM.
The subroutines that generate the density matrix are related directly to TETRA
in the LAPW2?
If they are related. How the they are related?

Thank you,

Rolando.

___
Rolando Larico Mamani
Departamento de F?sica dos Materiais e Mec?nica
Instituto de F?sica, Universidade de S?o Paulo
Cidade Universit?ria CEP 05508-090
Caixa Postal 66318
S?o Paulo, SP, Brasil
e-mail: rlarico at if.usp.br


Citando Peter Blaha pblaha at theochem.tuwien.ac.at:

 I have not used ROOT for several years!

 Use TETRA or TEMP. The choice between them is sometimes a matter of taste.

 Personally I prefer TETRA (since in principle it gives the correct
 occupation at T=0.
 However, it may require more k-points, 

 TEMP definitely helps scf-convergence (the larger the broadening,
 e.g.  0.020, the more it helps), but it may be dangerous since too
 large broadening leads to a wrong occupation and in magnetic systems
 the magnetic moment can be too small (or even vanish). Thus try to keep
 the broadening as small as possible (well below 0.010 ) and test it for
 your case and k-mesh.

 Rolando Larico Mamani schrieb:
  Dear Prof. Blaha and Wien-users,
 
  I use a supercell of 72 atoms to my calculations of semiconductors (GaN), in
  this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT.
  So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in
  case.in2c?
  Best regards,


This message was sent using IFUSP Webmail - USP/Sao Paulo/Brazil.

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

[Rolando Larico Mamani]

Dear Prof. Blaha and Wien-users,

I use a supercell of 72 atoms to my calculations of semiconductors (GaN), in
this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT.

So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in
case.in2c?

Best regards,

-- 
Rolando Larico Mamani
Departamento de F?sica dos Materiais e Mec?nica
Instituto de F?sica, Universidade de S?o Paulo
Cidade Universit?ria CEP 05508-090
Caixa Postal 66318
S?o Paulo, SP, Brasil
e-mail: rlarico at if.usp.br






This message was sent using IFUSP Webmail - USP/Sao Paulo/Brazil.

[Wien] LDA+U

[Tulika Maitra]

Dear Wien-users,

I wanted to know if it is possible to apply U in two orbitals of the same 
atom (for example d and f orbitals of the same atom). From the user guide 
and mailing list discussions it seems to be possible. But when I tried to 
do such a calculation I encountered the following problem. I am using 
Wien2k_08.2 version.

The first scf cycle was OK. In the second cycle it stops at 'orb -up' 
after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open 
file 'case.dmatup' whereas in the case.dmatup the density matrices for 
both d and f orbitals are written. I don't really understand where is the 
problem.

My input files are given below:

case.inorb

 1  1  0 nmod, natorb, ipr
PRATT  1.0   BROYD/PRATT, mixing
  1 2 2 3iatom nlorb, lorb
  1  nsic 0..AFM, 1..SIC, 2..HFM
   0.37 0.00U J (Ry)   Note: we recommend to use U_eff =
   0.52 0.00U J

case.indm
-9.  Emin cutoff energy
 1   number of atoms for which density matrix is calculated
 1  2  2  3  index of 1st atom, number of L's, L1
 0 0   r-index, (l,s)index


Thanks for any help.

With regards

Tulika Maitra

[Wien] LDA+U

[w...@ph2.uni-koeln.de]

Is your case.dmatup file void ?
Did you run a complex calculation which needs
case.indmc file?

regards -- H. Wu


 Dear Wien-users,

 I wanted to know if it is possible to apply U in two orbitals of the same
 atom (for example d and f orbitals of the same atom). From the user guide
 and mailing list discussions it seems to be possible. But when I tried to
 do such a calculation I encountered the following problem. I am using
 Wien2k_08.2 version.

 The first scf cycle was OK. In the second cycle it stops at 'orb -up'
 after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open
 file 'case.dmatup' whereas in the case.dmatup the density matrices for
 both d and f orbitals are written. I don't really understand where is the
 problem.

 My input files are given below:

 case.inorb

  1  1  0 nmod, natorb, ipr
 PRATT  1.0   BROYD/PRATT, mixing
   1 2 2 3iatom nlorb, lorb
   1  nsic 0..AFM, 1..SIC, 2..HFM
0.37 0.00U J (Ry)   Note: we recommend to use U_eff =
0.52 0.00U J

 case.indm
 -9.  Emin cutoff energy
  1   number of atoms for which density matrix is
 calculated
  1  2  2  3  index of 1st atom, number of L's, L1
  0 0   r-index, (l,s)index


 Thanks for any help.

 With regards

 Tulika Maitra

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[Wien] LDA+U

[Tomohiko Tasaka]

Hello,

Did you execute LDA+U calculation with different
configuration before(e.g. single orbital u)?
Maybe, case.dmat* files are damaged. please try to update them.

For example,

$ runsp -dm -i 1
$ runsp -orb

or

$ rm *.dmat*
$ runsp -orb


With best regards,
Tomo


-Original Message-
From: wien-bounces at zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
Tulika Maitra
Sent: Tuesday, June 30, 2009 8:51 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U


Dear Dr. Wu,

No the case.dmatup file is not empty. The density matrices are written in 
it. I am not doing a complex calculation.

Thanks for any help.

-best regards

Tulika Maitra
--

On Tue, 30 Jun 2009, wu at ph2.uni-koeln.de wrote:

 Is your case.dmatup file void ?
 Did you run a complex calculation which needs
 case.indmc file?
 
 regards -- H. Wu
 
 
  Dear Wien-users,
 
  I wanted to know if it is possible to apply U in two orbitals of the same
  atom (for example d and f orbitals of the same atom). From the user guide
  and mailing list discussions it seems to be possible. But when I tried to
  do such a calculation I encountered the following problem. I am using
  Wien2k_08.2 version.
 
  The first scf cycle was OK. In the second cycle it stops at 'orb -up'
  after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open
  file 'case.dmatup' whereas in the case.dmatup the density matrices for
  both d and f orbitals are written. I don't really understand where is the
  problem.
 
  My input files are given below:
 
  case.inorb
 
   1  1  0 nmod, natorb, ipr
  PRATT  1.0   BROYD/PRATT, mixing
1 2 2 3iatom nlorb, lorb
1  nsic 0..AFM, 1..SIC, 2..HFM
 0.37 0.00U J (Ry)   Note: we recommend to use U_eff =
 0.52 0.00U J
 
  case.indm
  -9.  Emin cutoff energy
   1   number of atoms for which density matrix is
  calculated
   1  2  2  3  index of 1st atom, number of L's, L1
   0 0   r-index, (l,s)index
 
 
  Thanks for any help.
 
  With regards
 
  Tulika Maitra
 
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[Wien] LDA+U for 5f electron system

[Islam, Md]

Dear wien2k user,
 
  I am trying to apply LDA+U (SIC) method to obtain the ground state energy 
of a 5f electron system with an anti-ferromagnetic arrangement. For lower 
values of U, say 1eV or 1.5 eV, scf cycle does converge but if I use U = 3eV or 
2.5 eV, some of the data points do not converge even after running few hundred 
cycles, making it difficult to find lowest energy configuration. I am wondering 
if anyone else have faced similar non-convergence problem with LDA+U method. 
Any comment will be appreciated.
 
 
Thanks,
Fhokrul  
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[Wien] LDA+U calculating U for Ir

[Pablo de la Mora]

Dear Wien users,
I am trying to calculate the Hubbard U for Ir using the Madsen and 
Novak instructions, so I have to put 7 5d electrons into the core, to I 
modify the case.inc files:

15 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
...
5,-1,2   ( N,KAPPA,OCCUP)
to
17 1.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
...
5,-1,2   ( N,KAPPA,OCCUP)
5, 2,A   ( N,KAPPA,OCCUP)
5,-3,B  ( N,KAPPA,OCCUP)


where A and B are:

incup +.5
5, 2,3   ( N,KAPPA,OCCUP)
5,-3,5  ( N,KAPPA,OCCUP)

incdn +.5
5, 2,3   ( N,KAPPA,OCCUP)
5,-3,4  ( N,KAPPA,OCCUP)

total of 7.5 electrons removed from the +.5

incup +.5-1
5, 2,3   ( N,KAPPA,OCCUP)
5,-3,5  ( N,KAPPA,OCCUP)

incdn +.5-1
5, 2,3   ( N,KAPPA,OCCUP)
5,-3,2  ( N,KAPPA,OCCUP)

total of 6.5 electrons removed from the +.5-1

Are these choices (3,5 for up+.5, 3,4 for dn+.5, 3,5 for up+.5-1, 3,2 
for dn+.5-1) correct?
Thanks

  Pablo de la Mora

[Wien] LDA+U for s and p orbitals?

[rossitza.pentch...@lrz.uni-muenchen.de]

Dear Yurko,

we have applied U on O2p states at the hole doped LaAlO3/SrTiO3 interface
to look for an insulating state (Phys. Rev B 74 035112 (2006). You can
find therein also citations of other work where a U on O2p was used.
Best regards,
Rossitza


 Dear wien2k users,
 I wonder if someone has used LDA+U in Wien2k with U added for s or p
 orbitals? If yes, I would be grateful for any references and
 suggestions.
 Also, is it physically correct to apply LDA+U (SIC) method to s and p
 orbitals, or it can be used with d or f only? How to define U and
 obtain the reasonable values of U in this case?

 I would appreciate any comment related to this matter.

 regards,
 Yurko

 --
 Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
 PhD Student
 Henryk Niewodniczan`ski Institute of Nuclear Physics
 Polish Academy of Sciences
 ul. Radzikowskiego 152,
 31-342 Krako`w, Poland
 Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
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[Wien] LDA+U for s and p orbitals?

[Yurko Natanzon]

Dear wien2k users,
I wonder if someone has used LDA+U in Wien2k with U added for s or p
orbitals? If yes, I would be grateful for any references and
suggestions.
Also, is it physically correct to apply LDA+U (SIC) method to s and p
orbitals, or it can be used with d or f only? How to define U and
obtain the reasonable values of U in this case?

I would appreciate any comment related to this matter.

regards,
Yurko

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com

[Wien] LDA+U convergence

[Laurence Marks]

In general, a well-posed physical problem converges rapidly; a poorly
posed one badly if at all. Most probably your system wants to be
spin-polarized, or you have too few k-points, bad RMT's etc. For
certain if you have large oscillations for 0.02 you have constructed
the problem incorrectly -- unless you are doing a single atom which is
different.

On Thu, Jun 26, 2008 at 4:07 PM, Jian-Xin Zhu jxzhu at lanl.gov wrote:
 Dear Wien users,

 I am running LDA+U calculations for a compound
 by executing

 runsp_c_lapw -orb -i 40 -cc 0.0001

 and find it hard to converge.

 Some of output is pasted below.

 in cycle 38ETEST: .00299250   CTEST: .0092126
  LAPW0 END
  ORB   END
  ORB   END
  LAPW1 END
  LAPW2 END
  LAPW2 END
 LAPWDM END
 LAPWDM END
  CORE  END
  CORE  END
  MIXER END
 in cycle 39ETEST: .01294700   CTEST: .0161093
  LAPW0 END
  ORB   END
  ORB   END
 

 The CTEST is oscillating. How can I work around to have it converge?
 Though likely less important, I have tuned down the mixing factor to
 0.02 in the MSEC1 mode.
 In the case.inorb, I still kept the template setting
 PRATT  1.0BROYD/PRATT, mixing


 Thanks for the help.


 --
 
 Jian-Xin Zhu, Ph.D
 Theorertical Division, MS B262
 Los Alamos National Laboratory
 Los Alamos, NM 87545
 Phone: (505) 667 2363
 Fax: (505) 665 4063
 Emai: jxzhu at lanl.gov
 URL: http://theory.lanl.gov
 



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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED