date:20200409

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

2020-04-09 Thread Wasim Raja Mondal

I am not able to figure out how to give h,k,l values to define x and z axis.

On Thu, Apr 9, 2020 at 8:39 PM Wasim Raja Mondal 
wrote:

> Dear Prof. Blaha,
>  Thank you for pointing it out. Do you have any
> guess value for putting h,k,l value in case.qtl file to define new x and z
> axis for V2O3 corundum structure?
>
> Regards
> Wasim
>
> On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha 
> wrote:
>
>> But in that case you will NOT get the splitting given in that paper, but
>> an approximate eg/t2g splitting.
>> The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in
>> between 3 oxygens.
>>
>> Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:
>> > Dear All,
>> >   Anybody have defined x and z axis such that d orbital
>> come
>> > close to oxygen lob. How can I do that after observing polyhedral
>> > data. For example, I am giving an example of V atom surrounded by
>> oxygen
>> > polyhedral
>> >
>> > Bond: l(V3-O4) =  2.11146(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 8  O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z
>> >
>> >
>> >
>> >
>> > Bond: l(V3-O1) =  2.11146(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 5  O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z
>> >
>> >
>> >
>> > Bond: l(V3-O2) =  2.01618(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 6  O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z
>> >
>> >
>> >
>> > Bond: l(V3-O5) =  2.01617(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 9  O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z
>> >
>> >
>> >
>> > Bond: l(V3-O6) =  2.11146(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> >10  O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z
>> >
>> >
>> >
>> > Thanks
>> >
>> > Wasim
>> >
>> >
>> >
>> > ___
>> > 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.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> ___
>> 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
>>
>
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Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

2020-04-09 Thread Wasim Raja Mondal

Dear Prof. Blaha,
 Thank you for pointing it out. Do you have any
guess value for putting h,k,l value in case.qtl file to define new x and z
axis for V2O3 corundum structure?

Regards
Wasim

On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha 
wrote:

> But in that case you will NOT get the splitting given in that paper, but
> an approximate eg/t2g splitting.
> The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in
> between 3 oxygens.
>
> Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:
> > Dear All,
> >   Anybody have defined x and z axis such that d orbital come
> > close to oxygen lob. How can I do that after observing polyhedral
> > data. For example, I am giving an example of V atom surrounded by oxygen
> > polyhedral
> >
> > Bond: l(V3-O4) =  2.11146(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 8  O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z
> >
> >
> >
> >
> > Bond: l(V3-O1) =  2.11146(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 5  O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O2) =  2.01618(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 6  O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O5) =  2.01617(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 9  O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O6) =  2.11146(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> >10  O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z
> >
> >
> >
> > Thanks
> >
> > Wasim
> >
> >
> >
> > ___
> > 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.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Treating 4f states as core

2020-04-09 Thread 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

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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 
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

2020-04-09 Thread Laurence Marks

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 
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  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
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 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

2020-04-09 Thread 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

2020-04-09 Thread Laurence Marks

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

2020-04-09 Thread 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] how to define new z and x axis in case.qtl file by visualizing structure

2020-04-09 Thread Peter Blaha

But in that case you will NOT get the splitting given in that paper, but 
an approximate eg/t2g splitting.
The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in 
between 3 oxygens.


Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:

Dear All,
              Anybody have defined x and z axis such that d orbital come 
close to oxygen lob. How can I do that after observing polyhedral 
data. For example, I am giving an example of V atom surrounded by oxygen 
polyhedral


Bond: l(V3-O4) =  2.11146(0) Å

    3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

    8      O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z




Bond: l(V3-O1) =  2.11146(0) Å

    3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

    5      O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z



Bond: l(V3-O2) =  2.01618(0) Å

    3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

    6      O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z



Bond: l(V3-O5) =  2.01617(0) Å

    3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

    9      O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z



Bond: l(V3-O6) =  2.11146(0) Å

    3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   10      O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z



Thanks

Wasim



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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

Re: [Wien] Treating 4f states as core

Re: [Wien] Treating 4f states as core

Re: [Wien] Treating 4f states as core

Re: [Wien] Treating 4f states as core

Re: [Wien] Treating 4f states as core

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

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