Re: [Wien] Treating 4f states as core

[Ali Baghizhadeh]

Thank you very much Gavin. That would be of course of great help to simulate 
the real ground state of the material.
Bets regards
Ali

From: Wien  on behalf of Gavin Abo 

Sent: Thursday, April 9, 2020 7:25 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Treating 4f states as core


You mention non-collinear spins, some links that might be of interest related 
to that:


http://susi.theochem.tuwien.ac.at/reg_user/ncm/

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07386.html

http://www.wien2k.at/events/ws2008/talks/Laskowski-SO-NCM.pdf

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10434.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16659.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17760.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16337.html


On 4/9/2020 11:56 AM, Ali Baghizhadeh wrote:
Thank you very much for your comments Prof. Laurence. Your paper is one of my 
references to do my set of calculations, and interprate my EELS data later on. 
Basically h-REFeO3 (RE: Lu, Yb, Sc ..) is AFM basal plane with non-collinear 
spins of Fe3+. Magnetism of Yb should contribute on c-axis weak FM component. 
and I wish to know if this is ground state of the system or not?
best regards
Ali
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Re: [Wien] Treating 4f states as core

[Ali Baghizhadeh]

Thank you very much for your comments Prof. Laurence. Your paper is one of my 
references to do my set of calculations, and interprate my EELS data later on. 
Basically h-REFeO3 (RE: Lu, Yb, Sc ..) is AFM basal plane with non-collinear 
spins of Fe3+. Magnetism of Yb should contribute on c-axis weak FM component. 
and I wish to know if this is ground state of the system or not?
best regards
Ali

From: Wien  on behalf of Laurence 
Marks 
Sent: Thursday, April 9, 2020 3:47 AM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Treating 4f states as core

Treating the Ln atoms as core ignores the crystal field splitting. In my 
opinion it is an approximation used in to get the calculation to converge, 
except for La & Gd I cannot justify it.

The Hubbard +U puts the 4f very low in energy, in effect "shoves them out of 
the way". Based upon our analysis in DOI: 10.1103/PhysRevMaterials.2.025001 it 
is not right in many cases, rather a pragmatic approximation to get converged 
results which are insulators.

Based upon the paper on YbFeO3, which is experiment, the Yb are "up" and the Fe 
are "down" if I have read it right. If you replace Yb with Sc, since Sc3+ is 
non-magnetic I would expect the Fe spins to remain the same and the system will 
be ferromagnetic.

There are probably many papers where people have done calculations on systems 
such as this and obtained physically unreasonable or incorrect results.

On Thu, Apr 9, 2020 at 10:01 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Prof. Laurence
Thank you. In the mentioned paper, they treated Yb 4f electrons  as valance 
while some for HoMnO3 or DyFeO3, treated 4f electrons as core. I do not know 
what is the best approach?
For most h-LuFeO3 family there is experimentally a weak FM, and there are some 
ideas on its origin, while the lattice is AFM. For YbFeO3, I did similar 
calculation like the paper you are quoting, and it is AFM. When I do doping 
with Sc (4 Sc and 2 Yb ions), it always switches to FM.
Bets regards.
Ali


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Laurence Marks 
mailto:laurence.ma...@gmail.com>>
Sent: Thursday, April 9, 2020 1:58 AM
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Treating 4f states as core

Let me turn this thread around a bit, as it seems to be endless. There are 
several possible reasons you are not getting an AFM solution, the two main ones 
being:
a) You are doing the calculation wrong.
b) It is not AFM.

What is the evidence that it should be AFM? Your opinion, or uncontroversial 
experimental evidence?

Based on DOI: 0.1103/PhysRevB.95.224428 it is not AFM!

_
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>

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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Treating 4f states as core

[Ali Baghizhadeh]

Dear Prof. Laurence
Thank you. In the mentioned paper, they treated Yb 4f electrons  as valance 
while some for HoMnO3 or DyFeO3, treated 4f electrons as core. I do not know 
what is the best approach?
For most h-LuFeO3 family there is experimentally a weak FM, and there are some 
ideas on its origin, while the lattice is AFM. For YbFeO3, I did similar 
calculation like the paper you are quoting, and it is AFM. When I do doping 
with Sc (4 Sc and 2 Yb ions), it always switches to FM.
Bets regards.
Ali


From: Wien  on behalf of Laurence 
Marks 
Sent: Thursday, April 9, 2020 1:58 AM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Treating 4f states as core

Let me turn this thread around a bit, as it seems to be endless. There are 
several possible reasons you are not getting an AFM solution, the two main ones 
being:
a) You are doing the calculation wrong.
b) It is not AFM.

What is the evidence that it should be AFM? Your opinion, or uncontroversial 
experimental evidence?

Based on DOI: 0.1103/PhysRevB.95.224428 it is not AFM!

_
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

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Re: [Wien] Treating 4f states as core

[Ali Baghizhadeh]

Dear Prof. Blaha
I did run simulation accordingly. The MMTOT increases as SCF cycles increases. 
After 100 cycles I could not get convergence criteria (runsp_lapw -p -ec 0.0001 
-cc 0.001).  I will try to run it again, after 40 cycles I may switch to LDA+U 
on Fe  and Yb with following lines in case.inorb:
  1 1 3  iatom nlorb, lorb(Yb1)
  2 1 3  iatom nlorb, lorb(Yb2)
  7 1 2  iatom nlorb, lorb(Fe1)
  18 1 2  iatom nlorb, lorb   (Fe2)

Thank you very much.
Ali

Result of 100 cycles SCF:
[cid:f59a08ed-e7c3-44e5-8880-c6dfea2afde9]

MMI001: MAGNETIC MOMENT IN SPHERE   1=   -0.25927  Yb dn
:MMI002: MAGNETIC MOMENT IN SPHERE   2=0.48645   Yb up
:MMI003: MAGNETIC MOMENT IN SPHERE   3=0.00746
:MMI004: MAGNETIC MOMENT IN SPHERE   4=0.00736
:MMI005: MAGNETIC MOMENT IN SPHERE   5=0.00758
:MMI006: MAGNETIC MOMENT IN SPHERE   6=0.00127
:MMI007: MAGNETIC MOMENT IN SPHERE   7=3.79220   Fe up
:MMI008: MAGNETIC MOMENT IN SPHERE   8=   -0.01135
:MMI009: MAGNETIC MOMENT IN SPHERE   9=0.10220
:MMI010: MAGNETIC MOMENT IN SPHERE  10=   -0.07024
:MMI011: MAGNETIC MOMENT IN SPHERE  11=0.15729
:MMI012: MAGNETIC MOMENT IN SPHERE  12=   -0.20039
:MMI013: MAGNETIC MOMENT IN SPHERE  13=0.31173
:MMI014: MAGNETIC MOMENT IN SPHERE  14=   -0.18168
:MMI015: MAGNETIC MOMENT IN SPHERE  15=   -0.19616
:MMI016: MAGNETIC MOMENT IN SPHERE  16=0.32032
:MMI017: MAGNETIC MOMENT IN SPHERE  17=0.30970
:MMI018: MAGNETIC MOMENT IN SPHERE  18=   -3.41998  Fe dn

case.inst file:
Yb
Xe 4
4, 3,3.0  N
4, 3,3.0  N
4,-4,3.0  N
4,-4,4.0  N
5, 2,0.0  N
5, 2,1.0  N
6,-1,1.0  N
6,-1,1.0  N
Yb
Xe 4
4, 3,3.0  N
4, 3,3.0  N
4,-4,4.0  N
4,-4,3.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N


From: Wien  on behalf of Peter Blaha 

Sent: Tuesday, April 7, 2020 11:21 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Treating 4f states as core

Your Yb are ferromagnetic, not AFM, therefore MMTOT=2

Most likely you started the GGA+U with some wrong configuration and the
corresponding dmat drives it FM.

Make a new directory, copy struct and inst file (make sure, all atoms
are non-magnetic except Yb and Fe, both with the proper AFM order.

runsp(no -orb)

check magnetic structure, if correct

runsp -orb


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Re: [Wien] Treating 4f states as core

[Ali Baghizhadeh]

Dear Prof. Blaha
Thank you for your comments. Two Fe ions have opposite spins, and the same for 
two Yb ions. My calculation gets even worse when I use non-magnetic Sc doping 
into Yb sites (4 atoms of Sc and 2 atoms of Yb). The MMTxxx is not right for Yb 
ions and does not matter if I choose opposite spins or same direction. 
Following is the MMTxxx from case.scfm and the case.inst for Yb ions. I used 
LDA+U on both Fe 3d (5 ev) and Yb 4f (7 ev or 8 ev). I ma not sure my problem 
comes back to 4f valance / core states selection or something else?
Thank you very much
Ali

:MMI001: MAGNETIC MOMENT IN SPHERE   1=0.96882 Yb up
:MMI002: MAGNETIC MOMENT IN SPHERE   2=0.97094  Yb down
:MMI003: MAGNETIC MOMENT IN SPHERE   3=0.00206 Sc
:MMI004: MAGNETIC MOMENT IN SPHERE   4=   -0.00049 Sc
:MMI005: MAGNETIC MOMENT IN SPHERE   5=   -0.00044 Sc
:MMI006: MAGNETIC MOMENT IN SPHERE   6=   -0.01014 Sc
:MMI007: MAGNETIC MOMENT IN SPHERE   7=4.09590 Fe up
:MMI008: MAGNETIC MOMENT IN SPHERE   8=   -0.06864 O
:MMI009: MAGNETIC MOMENT IN SPHERE   9=0.08810 O
:MMI010: MAGNETIC MOMENT IN SPHERE  10=   -0.11186 O
:MMI011: MAGNETIC MOMENT IN SPHERE  11=0.13467 O
:MMI012: MAGNETIC MOMENT IN SPHERE  12=   -0.26836 O
:MMI013: MAGNETIC MOMENT IN SPHERE  13=0.25931 O
:MMI014: MAGNETIC MOMENT IN SPHERE  14=   -0.27705 O
:MMI015: MAGNETIC MOMENT IN SPHERE  15=   -0.27571 O
:MMI016: MAGNETIC MOMENT IN SPHERE  16=0.27321 O
:MMI017: MAGNETIC MOMENT IN SPHERE  17=0.27358 O
:MMI018: MAGNETIC MOMENT IN SPHERE  18=   -4.10554 Fe dn

case.inst File for Yb ions
Yb
Xe 4
4, 3,3.0  N
4, 3,3.0  N
4,-4,4.0  N
4,-4,3.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N
Yb
Xe 4
4, 3,3.0  N
4, 3,3.0  N
4,-4,3.0  N
4,-4,4.0  N
5, 2,0.0  N
5, 2,1.0  N
6,-1,1.0  N
6,-1,1.0  N

From: Wien  on behalf of Peter Blaha 

Sent: Tuesday, April 7, 2020 8:00 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Treating 4f states as core

First of all you have to check your  :MMIxxx values.

Are the Yb magnetic ??? Do they have opposite spin ??
Do the Fe atoms have opposite spin ??

I guess it is more likely that your definition of an AFM structure or
the starting case.inst file is not correct.

PS: You can NOT create open-core calculations with init_lapw.

You have to edit case.in1,2,c by hand.  For this you have to
"understand" the input.

Am 07.04.2020 um 20:05 schrieb Ali Baghizhadeh:
> Dear Users of Wien2K
>
> I am doing spin polarized calculation of h-YbFeO3 with Fe ions as
> antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap,
> even with U =7 ev, the band gap is very narrow and MMT becomes as large
> as 2 (no matter if two Yb ions are AFM or FM). As I read in mailing
> list, I may force Yb 4f orbitals to be core stateto resolve large
> magnetic moments.
>
> To do so I assume I have to modify */case.in1c/* (or case.in1_st in
> w2web?).  The line: _30.30 0.0010  CONT  1_  should be modified
> e.g. as _3 __-3.00 __0. __CONT 1_. I got the value (-3) from mailing
> list, but in my case, the threshold between core and valance states in
> Yb is -4.5 ev as we see during initialization in the following. I do not
> know how to come up with proper value to force Yb 4f to become Core
> state? and then shall I do LDA+U only for Fe or for both Fe(3d)and Yb (4f)?
>
> Thank you very much.
>
> Ali  Baghi zadeh
>
> /Program input is: "13  -7.0 "/
>
> /Atomic configuration for atom: Yb1   Z=  70.00 /
>
> /  ./
>
>.
>
>.
>
>4D* -14.018197-13.950573  2.00  2.001.  T
>4D   -13.341524-13.274425  3.00  3.001.  T
>
>5S-4.359687 -4.309111 1.00  1.000.9745  F
>
>5P*  -2.627456 -2.5771351.00  1.000.9328  F
>
>5P-2.153318 -2.1031382.00  2.000.8939  F
>
>4F*  -0.774283 -0.7091423.00  3.000.9875  F
>
>4F-0.671996 -0.6071424.00  3.000.9853  F
>
>5D* -0.162143 -0.1204411.00  0.000.3841  F
>
>6S-0.346341 -0.3132211.00  1.000.0802  F
>
>
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[Wien] Treating 4f states as core

[Ali Baghizhadeh]

Dear Users of Wien2K

I am doing spin polarized calculation of h-YbFeO3 with Fe ions as 
antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, even 
with U =7 ev, the band gap is very narrow and MMT becomes as large as 2 (no 
matter if two Yb ions are AFM or FM). As I read in mailing list, I may force Yb 
4f orbitals to be core state to resolve large magnetic moments.
To do so I assume I have to modify case.in1c (or case.in1_st in w2web?).  The 
line:  30.30 0.0010  CONT  1  should be modified e.g. as   3-3.00   
  0.  CONT  1. I got the value (-3) from mailing list, but in my case, the 
threshold between core and valance states in Yb is -4.5 ev as we see during 
initialization in the following. I do not know how to come up with proper value 
to force Yb 4f to become Core state? and then shall I do LDA+U only for Fe or 
for both Fe (3d) and Yb (4f)?

Thank you very much.
Ali  Baghi zadeh

Program input is: "13  -7.0 "
Atomic configuration for atom: Yb1   Z=  70.00
  .
  .
  .
  4D* -14.018197-13.950573  2.00  2.001.  T
  4D   -13.341524-13.274425  3.00  3.001.  T
  5S-4.359687 -4.309111 1.00  1.000.9745  F
  5P*  -2.627456 -2.5771351.00  1.000.9328  F
  5P-2.153318 -2.1031382.00  2.000.8939  F
  4F*  -0.774283 -0.7091423.00  3.000.9875  F
  4F-0.671996 -0.6071424.00  3.000.9853  F
  5D* -0.162143 -0.1204411.00  0.000.3841  F
  6S-0.346341 -0.3132211.00  1.000.0802  F

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Re: [Wien] TELNES calculation

[Ali Baghizhadeh]

Thank you Pavel. I will do accordingly.

Best regards

Ali


From: Wien  on behalf of Pavel 
Ondračka 
Sent: 24 March 2020 10:38:44
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] TELNES calculation

Dear Ali,

please do core holes only for atoms with multiplicity 1 (otherwise you
add multiple core hole at once, and you will get interaction between
them, which is what you want to avoid with the supercell in the first
place)! Just name (number) one oxygen atom for every non-equivalent
oxygen position, so that the symmetry is reduced as needed. Than of
course you do the core hole and TELNES calculations just for the named
atoms and sum the spectra with weights according to the correct
multiplicities.

Best regards
Pavel

On Tue, 2020-03-24 at 07:37 +, Ali Baghizhadeh wrote:
> Dear Prof. Blaha
> Thank you very much. I did create supercell (2x2x1) and I am using
> LDA+U. Again some oxygen have multiplicity of 3, which may result in
> increase in the intensity of that specific oxygen. Currently I do
> non-spin polarized calculations, but I wish to introduce AFM state in
> the cell, on Fe ions. As oxygen is non-magnetic, I do not know how
> much the spin state of Fe ions will affect the TELNES spectra?
>
> Best regards
> Ali
> From: Wien  on behalf of
> Peter Blaha 
> Sent: 24 March 2020 07:05:43
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] TELNES calculation
>
> ad 1) no case.inm has no effect on telnes. It is used only during
> run_lapw.
> ad 2) Yes, you should do the calculations for all non-equivalent O
> atoms
> and sum the results including their multiplicity. (at least when you
> see
> some differences in their corresponding DOS).
>
> What you did not mention: You should create a supercell and create
> the
> core holes in the supercells. Please read the corresponding
> literature
> (or the XAS/TELNES sections in the UG and in our workshop lectures).
>
> And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for
> these calculations.
>
> Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:
> > Dear WIEN2k users
> >
> > I am trying to calculate the K-edge of oxygen in h-LuFeO3 using
> TELNES
> > program. I have two questions regarding a structure having few
> oxygen
> > ions of different Wyckoff positions and multiplicity. For K-edge
> oxygen
> > calculation, I assume we change the occupancy of specific oxygen
> in
> > case.inc and add an electron to background in case.inm to run SCF.
> >
> > 1- After SCF convergence and before TELNES, should we modify
> > again case.inm and remove the additional background electron or
> not?
> >
> > 2- Should we repeat SCF calculation for all non-equivalent oxygens
> in
> > the structure and sum spectra of all oxygens, to represent the
> > experimental spectrum?
> >
> > Thank you in advance.
> >
> >
> > Ali Baghi zadeh
> >
> >
> > ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
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Re: [Wien] TELNES calculation

[Ali Baghizhadeh]

Dear Prof. Blaha

Thank you very much. I did create supercell (2x2x1) and I am using LDA+U. Again 
some oxygen have multiplicity of 3, which may result in increase in the 
intensity of that specific oxygen. Currently I do non-spin polarized 
calculations, but I wish to introduce AFM state in the cell, on Fe ions. As 
oxygen is non-magnetic, I do not know how much the spin state of Fe ions will 
affect the TELNES spectra?


Best regards

Ali


From: Wien  on behalf of Peter Blaha 

Sent: 24 March 2020 07:05:43
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] TELNES calculation

ad 1) no case.inm has no effect on telnes. It is used only during run_lapw.
ad 2) Yes, you should do the calculations for all non-equivalent O atoms
and sum the results including their multiplicity. (at least when you see
some differences in their corresponding DOS).

What you did not mention: You should create a supercell and create the
core holes in the supercells. Please read the corresponding literature
(or the XAS/TELNES sections in the UG and in our workshop lectures).

And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for
these calculations.

Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:
> Dear WIEN2k users
>
> I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES
> program. I have two questions regarding a structure having few oxygen
> ions of different Wyckoff positions and multiplicity. For K-edge oxygen
> calculation, I assume we change the occupancy of specific oxygen in
> case.inc and add an electron to background in case.inm to run SCF.
>
> 1- After SCF convergence and before TELNES, should we modify
> again case.inm and remove the additional background electron or not?
>
> 2- Should we repeat SCF calculation for all non-equivalent oxygens in
> the structure and sum spectra of all oxygens, to represent the
> experimental spectrum?
>
> Thank you in advance.
>
>
> Ali Baghi zadeh
>
>
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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...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-

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[Wien] TELNES calculation

[Ali Baghizhadeh]

Dear WIEN2k users

I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES program. 
I have two questions regarding a structure having few oxygen ions of different 
Wyckoff positions and multiplicity. For K-edge oxygen calculation, I assume we 
change the occupancy of specific oxygen in case.inc and add an electron to 
background in case.inm to run SCF.

1- After SCF convergence and before TELNES, should we modify again case.inm and 
remove the additional background electron or not?

2- Should we repeat SCF calculation for all non-equivalent oxygens in the 
structure and sum spectra of all oxygens, to represent the experimental 
spectrum?

Thank you in advance.


Ali Baghi zadeh
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Re: [Wien] Force minimization, net magnetic moment

[Ali Baghizhadeh]

Dear Prof. Marc
I will send these files once i'll be connected. Thank you very much.
Best regards
Ali

Get Outlook for Android<https://aka.ms/ghei36>


From: Wien  on behalf of Laurence 
Marks 
Sent: Friday, March 13, 2020 4:36:06 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Force minimization, net magnetic moment

I mean :ENE

Please send me directly (and maybe Peter) your final case.scfm file and also 
case.struct, or provide a link. You keep on providing incomplete information so 
we have no real idea -- we are guessing (I am for certain).

For instance, the composition you write of (Lu0.5Sc0.5)FeO3 is not AFM except 
in a large supercell as it contains an extra 0.05Lu beyond the stoichiometric 
(Lu0.5Sc0.5)3+ Fe3+ (O2-)3.

On Fri, Mar 13, 2020 at 10:20 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Prof. Marc
Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf” 1)
Bascially the total energy conerges well and quick.
For Lu: it is not magnetic and MMI of Lu is zero. When there is net magnetic 
moment, it goes to oxygen ions.
I will try my next run with more realistic cc and ec, thank you.
Best regards
Ali


From: Wien 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 On Behalf Of Laurence Marks
Sent: Friday, 13 March 2020 16:09
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Force minimization, net magnetic moment

Which energy is lower? The lower energy is more correct.

N.B., is the Lu magnetic? Did you ever pay attention to this?
N.N.B., your -cc and -ec values are too small for reality.

On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear WIEN2k users

I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe 
spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic 
moment in unit cell), WIEN2k_19.1, RKMAx:7.
However whatever criteria I am using, the net magnetic moment goes to some 
values around 1 once I run force minimization. In normal scf run, only if the 
charge criteria is low like 0.001 or no charge convergence, I may face net 
magnetic moment.
A typical procedure of force minimization is like this:

1-  Coverge scf: runsp_lapw –p –fc 1 –ec 0.1 –cc 0.1  (result: MMT= 
0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).

2-  min –I –j “runsp_lapw –p –I –i 120 –cc 0.1 –fc 2” (also tried fc=5 
and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)
I would like to know weather I am running wrong commands or I am missing 
something else, as Lawrence Mark in his text “Optimization-Notes”, mentioned 
that for spin polarized cases, force minimization may need more care.

* I did not see any warning in scf files.

Best regards and thank you.
Ali

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--
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Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
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Re: [Wien] Force minimization, net magnetic moment

[Ali Baghizhadeh]

Dear Prof. Blaha

For oxygen ions there are some moments that I do not understand it. Without 
force minimization, net moments is zero.

MMT: 0.94

:MMI001: MAGNETIC MOMENT IN SPHERE   1=0.00070  (Lu1)

:MMI002: MAGNETIC MOMENT IN SPHERE   2=0.00769 (Sc1)

:MMI003: MAGNETIC MOMENT IN SPHERE   3=0.00593 (Sc2)

:MMI004: MAGNETIC MOMENT IN SPHERE   4=   -0.00353 (Lu2)

:MMI005: MAGNETIC MOMENT IN SPHERE   5=3.78782 (Fe1)

:MMI006: MAGNETIC MOMENT IN SPHERE   6=   -0.05026 (O)

:MMI007: MAGNETIC MOMENT IN SPHERE   7=0.08167(O)

:MMI008: MAGNETIC MOMENT IN SPHERE   8=   -0.12328(O)

:MMI009: MAGNETIC MOMENT IN SPHERE   9=0.14614(O)

:MMI010: MAGNETIC MOMENT IN SPHERE  10=   -0.31444(O)

:MMI011: MAGNETIC MOMENT IN SPHERE  11=0.34985(O)

:MMI012: MAGNETIC MOMENT IN SPHERE  12=   -0.33067(O)

:MMI013: MAGNETIC MOMENT IN SPHERE  13=0.36226(O)

:MMI014: MAGNETIC MOMENT IN SPHERE  14=   -3.59472  (Fe2)

Best regards
Ali


-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter 
Blaha
Sent: Friday, 13 March 2020 16:21
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Force minimization, net magnetic moment



I don't understand:

  MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915



How can a moment of +3.6 and -0.35 cancel to almost zero moment in the cell ??

There must be some other atoms carrying a sizable moment.



or  MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472 these 2 Fe moments nearly cancel, 
bu you have a large MMT  ???



Check the other moments. And if you stated those atoms with FM moments (Lu, Sc, 
O), redo the calculations with either zero or AFM moments for these atoms.



On 3/13/20 3:59 PM, Ali Baghizhadeh wrote:

> Dear WIEN2k users

>

> I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3,

> with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so

> net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7.

>

> However whatever criteria I am using, the net magnetic moment goes to

> some values around 1 once I run force minimization. In normal scf run,

> only if the charge criteria is low like 0.001 or no charge

> convergence, I may face net magnetic moment.

>

> A typical procedure of force minimization is like this:

>

> 1-Coverge scf: runsp_lapw -p -fc 1 -ec 0.1 -cc 0.1 (result:

> MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).

>

> 2-min -I -j "runsp_lapw -p -I -i 120 -cc 0.1 -fc 2" (also tried

> fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)

>

> I would like to know weather I am running wrong commands or I am

> missing something else, as Lawrence Mark in his text

> "Optimization-Notes", mentioned that for spin polarized cases, force

> minimization may need more care.

>

> * I did not see any warning in scf files.

>

> Best regards and thank you.

>

> Ali

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Re: [Wien] Force minimization, net magnetic moment

[Ali Baghizhadeh]

Dear Prof. Marc
Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf” 1)
Bascially the total energy conerges well and quick.
For Lu: it is not magnetic and MMI of Lu is zero. When there is net magnetic 
moment, it goes to oxygen ions.
I will try my next run with more realistic cc and ec, thank you.
Best regards
Ali


From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Laurence Marks
Sent: Friday, 13 March 2020 16:09
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Force minimization, net magnetic moment

Which energy is lower? The lower energy is more correct.

N.B., is the Lu magnetic? Did you ever pay attention to this?
N.N.B., your -cc and -ec values are too small for reality.

On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear WIEN2k users

I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe 
spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic 
moment in unit cell), WIEN2k_19.1, RKMAx:7.
However whatever criteria I am using, the net magnetic moment goes to some 
values around 1 once I run force minimization. In normal scf run, only if the 
charge criteria is low like 0.001 or no charge convergence, I may face net 
magnetic moment.
A typical procedure of force minimization is like this:

1-  Coverge scf: runsp_lapw –p –fc 1 –ec 0.1 –cc 0.1  (result: MMT= 
0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).

2-  min –I –j “runsp_lapw –p –I –i 120 –cc 0.1 –fc 2” (also tried fc=5 
and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)
I would like to know weather I am running wrong commands or I am missing 
something else, as Lawrence Mark in his text “Optimization-Notes”, mentioned 
that for spin polarized cases, force minimization may need more care.

* I did not see any warning in scf files.

Best regards and thank you.
Ali

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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"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] Force minimization, net magnetic moment

[Ali Baghizhadeh]

Dear WIEN2k users

I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe 
spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic 
moment in unit cell), WIEN2k_19.1, RKMAx:7.
However whatever criteria I am using, the net magnetic moment goes to some 
values around 1 once I run force minimization. In normal scf run, only if the 
charge criteria is low like 0.001 or no charge convergence, I may face net 
magnetic moment.
A typical procedure of force minimization is like this:

1-  Coverge scf: runsp_lapw -p -fc 1 -ec 0.1 -cc 0.1  (result: MMT= 
0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).

2-  min -I -j "runsp_lapw -p -I -i 120 -cc 0.1 -fc 2" (also tried fc=5 
and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)
I would like to know weather I am running wrong commands or I am missing 
something else, as Lawrence Mark in his text "Optimization-Notes", mentioned 
that for spin polarized cases, force minimization may need more care.

* I did not see any warning in scf files.

Best regards and thank you.
Ali

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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
>> 
>> 
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>> 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

[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
>
>
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> Wien mailing list
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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...@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
Homepage of Institute of Materials Chemistry




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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

[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

[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] Large band gap in LDA+U

[Ali Baghizhadeh]

Dear Fabian

Thank you Fabian, it is correct and now it works fine. Really appreciate for 
your comment.

Best regards

Ali


From: Wien  on behalf of Tran, Fabien 

Sent: 20 February 2020 19:40:07
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U


No, it's not related to option AFM specifically. If I understood correctly, 
your system is AFM (atoms 5 and 14 are Fe with opposite signs of the magnetic 
moment). If yes, then the U and J in case.inorb for both atoms should be the 
same:
1  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
5 1 2  iatom nlorb, lorb
14 1 2  iatom nlorb, lorb
1

0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0 (for 
atom 5)

0.367 0.073U J (Ry)   Note: you can also use U_eff = U-J and J=0 (for 
atom 14)




From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Thursday, February 20, 2020 5:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U

Dear Fabian
I did not use AFM option. I meant that my magnetic system is AFM, by simply 
considering one Fe spin up and another down. I guess what you commented is for 
AFM option. I will cross check it again in manual. Thank you very much.
Ali

Get Outlook for Android<https://aka.ms/ghei36>


From: Wien  on behalf of Tran, Fabien 

Sent: Thursday, February 20, 2020 5:08:33 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Large band gap in LDA+U


You mentioned that you are doing AFM calculations, but case.inorb and 
case.indmc do not correspond to that. In these files, there should be two lines 
(one for Fe (spin-up) and the other for Fe(spin-down)), as well as the 
corresponding two lines for the values of U and J. Look at the example of AFM 
NiO in this file:

$WIENROOT/SRC_templates/case.inorb



From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Thursday, February 20, 2020 4:37 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U

Dear Prof. Laurence
Thank you.
My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
My case.inorb is as following, with atom 5 and 14 as Fe:
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
   5.00  1.00U J

And case.indmc
-12.  Emin cutoff energy
2   number of atoms for which density matrix is calculated
5  1  2  index of 1st atom, number of L's, L1
14  1  2  ditto for 2nd atom, repeat NATOM times
0 0   r-index, (l,s)index

Best regards
Ali

From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Laurence Marks
Sent: Thursday, 20 February 2020 16:31
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Large band gap in LDA+U

For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).

Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a 
guess.

On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with 
PBE potential. To do so, I used spin polarized AFM calculation by breaking 
symmetry of lattice to have opposite spin directions for Fe. Then after 
convergence of scf, I did optimize atomic positions. In PDOS plot, it shows 
metallic behavior, while experimentally, I expect something like 1.6 eV band 
gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows band gap of 3.2 eV no 
matter which U chooses for spin up Fe, and again metallic phase for spin down 
Fe. I do not know how to resolve my problem, and what parameters or steps might 
be wrong and I have to check? Any comment will be really appreciated.

Sincerely
Ali Baghi zadeh

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Re: [Wien] Large band gap in LDA+U

[Ali Baghizhadeh]

Dear Fabian
I did not use AFM option. I meant that my magnetic system is AFM, by simply 
considering one Fe spin up and another down. I guess what you commented is for 
AFM option. I will cross check it again in manual. Thank you very much.
Ali

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From: Wien  on behalf of Tran, Fabien 

Sent: Thursday, February 20, 2020 5:08:33 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Large band gap in LDA+U


You mentioned that you are doing AFM calculations, but case.inorb and 
case.indmc do not correspond to that. In these files, there should be two lines 
(one for Fe (spin-up) and the other for Fe(spin-down)), as well as the 
corresponding two lines for the values of U and J. Look at the example of AFM 
NiO in this file:

$WIENROOT/SRC_templates/case.inorb



From: Wien  on behalf of Ali 
Baghizhadeh 
Sent: Thursday, February 20, 2020 4:37 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U

Dear Prof. Laurence
Thank you.
My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
My case.inorb is as following, with atom 5 and 14 as Fe:
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
   5.00  1.00U J

And case.indmc
-12.  Emin cutoff energy
2   number of atoms for which density matrix is calculated
5  1  2  index of 1st atom, number of L's, L1
14  1  2  ditto for 2nd atom, repeat NATOM times
0 0   r-index, (l,s)index

Best regards
Ali

From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Laurence Marks
Sent: Thursday, 20 February 2020 16:31
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Large band gap in LDA+U

For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).

Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a 
guess.

On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with 
PBE potential. To do so, I used spin polarized AFM calculation by breaking 
symmetry of lattice to have opposite spin directions for Fe. Then after 
convergence of scf, I did optimize atomic positions. In PDOS plot, it shows 
metallic behavior, while experimentally, I expect something like 1.6 eV band 
gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows band gap of 3.2 eV no 
matter which U chooses for spin up Fe, and again metallic phase for spin down 
Fe. I do not know how to resolve my problem, and what parameters or steps might 
be wrong and I have to check? Any comment will be really appreciated.

Sincerely
Ali Baghi zadeh

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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Large band gap in LDA+U

[Ali Baghizhadeh]

I really did not pay attention to this matter of 4f orbital of Lu. I will try 
to review literature and mailing list to get more information and solutions 
Thank you for your comment.

Get Outlook for Android<https://aka.ms/ghei36>


From: Wien  on behalf of Laurence 
Marks 
Sent: Thursday, February 20, 2020 4:58:23 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Large band gap in LDA+U

How are you handling the Lu 4f? In general they will be wrong.

0.55 occupancy? Some supercell with O vacancies?

On Thu, Feb 20, 2020 at 9:37 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Prof. Laurence
Thank you.
My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
My case.inorb is as following, with atom 5 and 14 as Fe:
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
   5.00  1.00U J

And case.indmc
-12.  Emin cutoff energy
2   number of atoms for which density matrix is calculated
5  1  2  index of 1st atom, number of L's, L1
14  1  2  ditto for 2nd atom, repeat NATOM times
0 0   r-index, (l,s)index

Best regards
Ali

From: Wien 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 On Behalf Of Laurence Marks
Sent: Thursday, 20 February 2020 16:31
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Large band gap in LDA+U

For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).

Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a 
guess.

On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with 
PBE potential. To do so, I used spin polarized AFM calculation by breaking 
symmetry of lattice to have opposite spin directions for Fe. Then after 
convergence of scf, I did optimize atomic positions. In PDOS plot, it shows 
metallic behavior, while experimentally, I expect something like 1.6 eV band 
gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows band gap of 3.2 eV no 
matter which U chooses for spin up Fe, and again metallic phase for spin down 
Fe. I do not know how to resolve my problem, and what parameters or steps might 
be wrong and I have to check? Any comment will be really appreciated.

Sincerely
Ali Baghi zadeh

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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst 

Re: [Wien] Large band gap in LDA+U

[Ali Baghizhadeh]

Dear Prof. Laurence
Thank you.
My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
My case.inorb is as following, with atom 5 and 14 as Fe:
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
   5.00  1.00U J

And case.indmc
-12.  Emin cutoff energy
2   number of atoms for which density matrix is calculated
5  1  2  index of 1st atom, number of L's, L1
14  1  2  ditto for 2nd atom, repeat NATOM times
0 0   r-index, (l,s)index

Best regards
Ali

From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Laurence Marks
Sent: Thursday, 20 February 2020 16:31
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Large band gap in LDA+U

For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler).

Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a 
guess.

On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh 
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with 
PBE potential. To do so, I used spin polarized AFM calculation by breaking 
symmetry of lattice to have opposite spin directions for Fe. Then after 
convergence of scf, I did optimize atomic positions. In PDOS plot, it shows 
metallic behavior, while experimentally, I expect something like 1.6 eV band 
gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows band gap of 3.2 eV no 
matter which U chooses for spin up Fe, and again metallic phase for spin down 
Fe. I do not know how to resolve my problem, and what parameters or steps might 
be wrong and I have to check? Any comment will be really appreciated.

Sincerely
Ali Baghi zadeh

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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"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] Large band gap in LDA+U

[Ali Baghizhadeh]

Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with 
PBE potential. To do so, I used spin polarized AFM calculation by breaking 
symmetry of lattice to have opposite spin directions for Fe. Then after 
convergence of scf, I did optimize atomic positions. In PDOS plot, it shows 
metallic behavior, while experimentally, I expect something like 1.6 eV band 
gap. Then I used LDA+U, from 1 ev to 6 ev, the PDOS shows band gap of 3.2 eV no 
matter which U chooses for spin up Fe, and again metallic phase for spin down 
Fe. I do not know how to resolve my problem, and what parameters or steps might 
be wrong and I have to check? Any comment will be really appreciated.

Sincerely
Ali Baghi zadeh

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Re: [Wien] Volume optimization

[Ali Baghizhadeh]

Thank you Prof. Blaha

It takes a bit of time, but at least I will understand either shrinkage or 
expansion of lattice is more energetically favorable.

Best regards

Ali


From: Wien  on behalf of Peter Blaha 

Sent: 04 February 2020 15:20:20
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Volume optimization

I'd guess you have experimental "a" lattice constants and in epitaxial
growth you want to optimize  "c"  ??? Otherwise it does not work for
hexagonal symmetry.

It is a very difficult task: You have to edit case.struct yourself and
change c, run a scf cycle and save.
Make another change and run another scf cycle.

Compare the energies and calculate yourself the optimal "c".

There is no "click + core-dump" button for a 1D optimization.

On 2/4/20 12:18 PM, Ali Baghizhadeh wrote:
> Dear Wien2k users
>
> I am working on a hexagonal structure of YMnO3 epitaxial thin film. I
> have experimental c-constant for different substrates, and I like to
> estimate a-constant from DFT (assuming a unit cell similar to bulk one).
> Looking at Optimize option, I could not figure out how to fix “c” and
> relax “a”. Seems I can either optimize volume or c/a ratio or both, not
> c or a alone. Is there any way to proceed with this calculation? Would
> it be more rational if I relax atomic positions first, with experimental
> c-constant and theoretical a-constant?
>
> Thank you in advance
>
> Ali
>
>
> ___
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> SEARCH the MAILING-LIST at:  
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>

--

   P.Blaha
--
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
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[Wien] Volume optimization

[Ali Baghizhadeh]

Dear Wien2k users

I am working on a hexagonal structure of YMnO3 epitaxial thin film. I have 
experimental c-constant for different substrates, and I like to estimate 
a-constant from DFT (assuming a unit cell similar to bulk one). Looking at 
Optimize option, I could not figure out how to fix "c" and relax "a". Seems I 
can either optimize volume or c/a ratio or both, not c or a alone. Is there any 
way to proceed with this calculation? Would it be more rational if I relax 
atomic positions first, with experimental c-constant and theoretical a-constant?

Thank you in advance
Ali

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[Wien] allocating number of cores to a job

[Ali Baghizhadeh]

Dear Wien Users
I am running spin polarized calculations in a hexagonal system, on a machine 
with AMD Threadripper, 64 processors (one thread per core), linux system, 
gfortran compiler. The Wien2K was installed with parallel option (no idea which 
one, as in manual 3 options are introduced). When I did run calculations with 
K-mesh: 5x5x3 (12 K points), RKmax:-6.5, only 4 cores were used. As said in the 
manual and mailing list, I added 16 lines of "1:localhost" which you can see 
the content of .machines file below, assuming that the calculation will run on 
16 cores. But again 4 cores were used.
I wish to get some comments how to dedicate certain number of cores to a 
specific job.
Thank you in advance.

Ali Baghi zadeh
Postdoctoral fellow
CICECO Institute of Materials, University of Aveiro
Portugal

The .machines file in the folder I have saved my structural file and performing 
calculations.
# .machines is the control file for parallel execution. Add lines like
#
#   speed:machine_name
#
# for each machine specifying there relative speed. For mpi parallelization use
#
#   speed:machine_name:1 machine_name:1
#   lapw0:machine_name:1 machine_name:1
#
# further options are:
#
#   granularity:number (for loadbalancing on irregularly used machines)
#   residue:machine_name  (on shared memory machines)
#   extrafine (to distribute the remaining k-points one after the other)
#
# granularity sets the number of files that will be approximately
# be generated by each processor; this is used for load-balancing.
# On very homogeneous systems set number to 1
# if after distributing the k-points to the various machines residual
# k-points are left, they will be distributed to the residual-machine_name.
#
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1
#
# Uncomment for specific OMP-parallelization (overwriting a global 
OMP_NUM_THREADS)
#
#omp_global:4
# or use program-specific parallelization:
#omp_lapw0:4
#omp_lapw1:4
#omp_lapw2:4
#omp_lapwso:4
#omp_dstart:4
#omp_sumpara:4
#omp_nlvdw:4

Also in the file , "parallel options", I see following information:

setenv TASKSET "no"
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv DELAY 0.1
setenv SLEEPY 1
setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
setenv CORES_PER_NODE 1
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