date:20200304

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

2020-03-04 Thread 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:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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
www.imc.tuwien.ac.at
Homepage of Institute of Materials Chemistry




___
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
___
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

2020-03-04 Thread 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


___
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



--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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- 


___
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

2020-03-04 Thread 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]
 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]
 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: you can also use U_eff = U-J and J=0
   0.367 0.073U J

Sincerely
Ali

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

2020-03-04 Thread 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



___
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
___
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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:

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

2020-03-04 Thread 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
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!EGe9noI1LB2I7rFh231p1z10mr9orJDxf0byHoAksgzoyaF_G51px7k3KV9QpaZ49dLZ0w$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!EGe9noI1LB2I7rFh231p1z10mr9orJDxf0byHoAksgzoyaF_G51px7k3KV9Qpabnw4N9Ew$
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
>

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

2020-03-04 Thread 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

___
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
___
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
___
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
___
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
___
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

2020-03-04 Thread 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



___
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
___
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
___
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
___
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

2020-03-04 Thread 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

___
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
___
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
___
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

2020-03-04 Thread 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
 
 
 
___
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
___
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

[Wien] LDA+U, spin up and down

2020-03-04 Thread 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:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

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

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

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

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

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

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

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

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

[Wien] LDA+U, spin up and down

10 matches

Site Navigation

Mail list logo

Footer information