Re: [Wien] Wannier

[pluto via Wien]

Dear Gerhard, deal All,

Thank you for the answer.

Yes, this is indeed quite obvious with 3/2 and 1/2 etc. Now I see that 
the difference in occupation inside the sphere comes from slightly 
different radial wave functions for 3/2 and 1/2.


Is there a "right way" to deal with the symbol size when plotting the 
fat bands?


Best,
Lukasz




On 2024-04-09 22:28, Fecher, Gerhard wrote:

did you see the occupancies, then you should know whether the orbital
with or without star (*) belongs to the spin-orbit split  j=l+1/2 and
j=l-1/2 orbitals
p_1/2 p_3/2
d_3/2 d_5/2
f 
but it is also clear from the energies, isn't it.

Ciao
Gerhard

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


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
pluto via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Dienstag, 9. April 2024 16:41
An: A Mailing list for WIEN2k users
Cc: pluto
Betreff: Re: [Wien] Wannier

Dear Prof. Blaha, dear All,

I would like to come back to the issue of the charge inside the sphere.
Our particular case is PtTe2, but it is general. Calculation are
spin-polarized with SOC, all atoms were disconnected/split (so I have
Pt, Te1, and Te2 atoms to make sure I can check all spin reversals on
different atoms etc).

RMTs are 2.5 for Pt and 2.48 for Te. Relevant parts of the 
case.outputst

are below. Obviously, Pt 5d and Te 5p are the most relevant, their
charges inside the sphere are approx. 0.85 and 0.5.

To avoid guessing, I would appreciate an explanation of the different
columns in case.outputst. What are the orbitals with the stars?

I am getting partial densities by using the qtl program, typically with
real-orbitals or Ylm basis.

For plotting fat bands, should I divide the numbers from case.qtlup/dn
by the charge inside the sphere?

Best,
Lukasz








Pt
   E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
   1S   -5756.006478  -5756.005274  1.00  1.001.  T
   2S   -1010.356841  -1010.352378  1.00  1.001.  T
   2P*   -968.214397   -968.211103  1.00  1.001.  T
   2P-841.118352   -841.114494  2.00  2.001.  T
   3S-237.291552   -237.289470  1.00  1.001.  T
   3P*   -218.410048   -218.407658  1.00  1.001.  T
   3P-190.470613   -190.468370  2.00  2.001.  T
   3D*   -159.097230   -159.093734  2.00  2.001.  T
   3D-153.076620   -153.073194  3.00  3.001.  T
   4S -50.981008-50.976044  1.00  1.001.  T
   4P*-42.975137-42.970052  1.00  1.001.  T
   4P -36.321439-36.316745  2.00  2.001.  T
   4D*-23.227719-23.30  2.00  2.001.  T
   4D -21.990710-21.985156  3.00  3.001.  T
   5S  -7.469817 -7.438889  1.00  1.000.9996  T
   5P* -4.923501 -4.887281  1.00  1.000.9982  F
   5P  -3.830395 -3.787722  2.00  2.000.9950  F
   4F* -5.269117 -5.261410  3.00  3.001.  F
   4F  -5.015410 -5.007479  4.00  4.001.  F
   5D* -0.535208 -0.471416  2.00  2.000.8798  F
   5D  -0.438844 -0.372982  3.00  2.000.8505  F
   6S  -0.447897 -0.372441  1.00  0.000.4004  F

Te
   E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
   1S   -2323.039164  -2323.035820  1.00  1.001.  T
   2S-356.100549   -356.099048  1.00  1.001.  T
   2P*   -333.625439   -333.622392  1.00  1.001.  T
   2P-313.450684   -313.447864  2.00  2.001.  T
   3S -70.851197-70.848181  1.00  1.001.  T
   3P*-61.613361-61.609911  1.00  1.001.  T
   3P -57.853192-57.849769  2.00  2.001.  T
   3D*-41.564608-41.561402  2.00  2.001.  T
   3D -40.778403-40.775171  3.00  3.001.  T
   4S -12.052589-12.045197  1.00  1.001.  T
   4P* -8.878596 -8.871057  1.00  1.000.  T
   4P  -8.164923 -8.157381  2.00  2.000.  T
   4D* -3.107354 -3.094692  2.00  2.000.9965  F
   4D  -2.999823 -2.986687  3.00  3.000.9961  F
   5S  -1.135690 -1.047498  1.00  1.000.7392  F
   5P* -0.508181 -0.415232  1.00  1.000.5192  F
   5P  -0.450261 -0.357641  2.00  0.000.4739  F






On 2024-02-17 10:43, Peter Blaha wrote:

Hi,

Yes, for sure you can forget the "Blm" and most important are the
"Alm".

There are 2 problems:

You may have some "Clm" (local orbitals), which could be dominating !
While this is probably less important for real "semicore states" as
you may not use them for PES, it might be important for something l

Re: [Wien] Wannier

[Fecher, Gerhard]

did you see the occupancies, then you should know whether the orbital with or 
without star (*) belongs to the spin-orbit split  j=l+1/2 and j=l-1/2 orbitals
p_1/2 p_3/2
d_3/2 d_5/2
f 
but it is also clear from the energies, isn't it.

Ciao
Gerhard

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


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pluto via 
Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Dienstag, 9. April 2024 16:41
An: A Mailing list for WIEN2k users
Cc: pluto
Betreff: Re: [Wien] Wannier

Dear Prof. Blaha, dear All,

I would like to come back to the issue of the charge inside the sphere.
Our particular case is PtTe2, but it is general. Calculation are
spin-polarized with SOC, all atoms were disconnected/split (so I have
Pt, Te1, and Te2 atoms to make sure I can check all spin reversals on
different atoms etc).

RMTs are 2.5 for Pt and 2.48 for Te. Relevant parts of the case.outputst
are below. Obviously, Pt 5d and Te 5p are the most relevant, their
charges inside the sphere are approx. 0.85 and 0.5.

To avoid guessing, I would appreciate an explanation of the different
columns in case.outputst. What are the orbitals with the stars?

I am getting partial densities by using the qtl program, typically with
real-orbitals or Ylm basis.

For plotting fat bands, should I divide the numbers from case.qtlup/dn
by the charge inside the sphere?

Best,
Lukasz








Pt
   E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
   1S   -5756.006478  -5756.005274  1.00  1.001.  T
   2S   -1010.356841  -1010.352378  1.00  1.001.  T
   2P*   -968.214397   -968.211103  1.00  1.001.  T
   2P-841.118352   -841.114494  2.00  2.001.  T
   3S-237.291552   -237.289470  1.00  1.001.  T
   3P*   -218.410048   -218.407658  1.00  1.001.  T
   3P-190.470613   -190.468370  2.00  2.001.  T
   3D*   -159.097230   -159.093734  2.00  2.001.  T
   3D-153.076620   -153.073194  3.00  3.001.  T
   4S -50.981008-50.976044  1.00  1.001.  T
   4P*-42.975137-42.970052  1.00  1.001.  T
   4P -36.321439-36.316745  2.00  2.001.  T
   4D*-23.227719-23.30  2.00  2.001.  T
   4D -21.990710-21.985156  3.00  3.001.  T
   5S  -7.469817 -7.438889  1.00  1.000.9996  T
   5P* -4.923501 -4.887281  1.00  1.000.9982  F
   5P  -3.830395 -3.787722  2.00  2.000.9950  F
   4F* -5.269117 -5.261410  3.00  3.001.  F
   4F  -5.015410 -5.007479  4.00  4.001.  F
   5D* -0.535208 -0.471416  2.00  2.000.8798  F
   5D  -0.438844 -0.372982  3.00  2.000.8505  F
   6S  -0.447897 -0.372441  1.00  0.000.4004  F

Te
   E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
   1S   -2323.039164  -2323.035820  1.00  1.001.  T
   2S-356.100549   -356.099048  1.00  1.001.  T
   2P*   -333.625439   -333.622392  1.00  1.001.  T
   2P-313.450684   -313.447864  2.00  2.001.  T
   3S -70.851197-70.848181  1.00  1.001.  T
   3P*-61.613361-61.609911  1.00  1.001.  T
   3P -57.853192-57.849769  2.00  2.001.  T
   3D*-41.564608-41.561402  2.00  2.001.  T
   3D -40.778403-40.775171  3.00  3.001.  T
   4S -12.052589-12.045197  1.00  1.001.  T
   4P* -8.878596 -8.871057  1.00  1.000.  T
   4P  -8.164923 -8.157381  2.00  2.000.  T
   4D* -3.107354 -3.094692  2.00  2.000.9965  F
   4D  -2.999823 -2.986687  3.00  3.000.9961  F
   5S  -1.135690 -1.047498  1.00  1.000.7392  F
   5P* -0.508181 -0.415232  1.00  1.000.5192  F
   5P  -0.450261 -0.357641  2.00  0.000.4739  F






On 2024-02-17 10:43, Peter Blaha wrote:
> Hi,
>
> Yes, for sure you can forget the "Blm" and most important are the
> "Alm".
>
> There are 2 problems:
>
> You may have some "Clm" (local orbitals), which could be dominating !
> While this is probably less important for real "semicore states" as
> you may not use them for PES, it might be important for something like
> C or O s states or Ti-4s,4p valence states. The problems can be
> avoided when modifying case.in1 and removing the local orbitals for
> the atoms with low valence states like O-2s, ; and for the atoms
> with semicore states, put the 4s as APW and the 3s as LO (2nd line in
> case.in1).
>
>
> The more critical problem is th

Re: [Wien] Wannier

[pluto via Wien]

Dear Prof. Blaha, dear All,

I would like to come back to the issue of the charge inside the sphere. 
Our particular case is PtTe2, but it is general. Calculation are 
spin-polarized with SOC, all atoms were disconnected/split (so I have 
Pt, Te1, and Te2 atoms to make sure I can check all spin reversals on 
different atoms etc).


RMTs are 2.5 for Pt and 2.48 for Te. Relevant parts of the case.outputst 
are below. Obviously, Pt 5d and Te 5p are the most relevant, their 
charges inside the sphere are approx. 0.85 and 0.5.


To avoid guessing, I would appreciate an explanation of the different 
columns in case.outputst. What are the orbitals with the stars?


I am getting partial densities by using the qtl program, typically with 
real-orbitals or Ylm basis.


For plotting fat bands, should I divide the numbers from case.qtlup/dn 
by the charge inside the sphere?


Best,
Lukasz








Pt
  E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
  1S   -5756.006478  -5756.005274  1.00  1.001.  T
  2S   -1010.356841  -1010.352378  1.00  1.001.  T
  2P*   -968.214397   -968.211103  1.00  1.001.  T
  2P-841.118352   -841.114494  2.00  2.001.  T
  3S-237.291552   -237.289470  1.00  1.001.  T
  3P*   -218.410048   -218.407658  1.00  1.001.  T
  3P-190.470613   -190.468370  2.00  2.001.  T
  3D*   -159.097230   -159.093734  2.00  2.001.  T
  3D-153.076620   -153.073194  3.00  3.001.  T
  4S -50.981008-50.976044  1.00  1.001.  T
  4P*-42.975137-42.970052  1.00  1.001.  T
  4P -36.321439-36.316745  2.00  2.001.  T
  4D*-23.227719-23.30  2.00  2.001.  T
  4D -21.990710-21.985156  3.00  3.001.  T
  5S  -7.469817 -7.438889  1.00  1.000.9996  T
  5P* -4.923501 -4.887281  1.00  1.000.9982  F
  5P  -3.830395 -3.787722  2.00  2.000.9950  F
  4F* -5.269117 -5.261410  3.00  3.001.  F
  4F  -5.015410 -5.007479  4.00  4.001.  F
  5D* -0.535208 -0.471416  2.00  2.000.8798  F
  5D  -0.438844 -0.372982  3.00  2.000.8505  F
  6S  -0.447897 -0.372441  1.00  0.000.4004  F

Te
  E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
  1S   -2323.039164  -2323.035820  1.00  1.001.  T
  2S-356.100549   -356.099048  1.00  1.001.  T
  2P*   -333.625439   -333.622392  1.00  1.001.  T
  2P-313.450684   -313.447864  2.00  2.001.  T
  3S -70.851197-70.848181  1.00  1.001.  T
  3P*-61.613361-61.609911  1.00  1.001.  T
  3P -57.853192-57.849769  2.00  2.001.  T
  3D*-41.564608-41.561402  2.00  2.001.  T
  3D -40.778403-40.775171  3.00  3.001.  T
  4S -12.052589-12.045197  1.00  1.001.  T
  4P* -8.878596 -8.871057  1.00  1.000.  T
  4P  -8.164923 -8.157381  2.00  2.000.  T
  4D* -3.107354 -3.094692  2.00  2.000.9965  F
  4D  -2.999823 -2.986687  3.00  3.000.9961  F
  5S  -1.135690 -1.047498  1.00  1.000.7392  F
  5P* -0.508181 -0.415232  1.00  1.000.5192  F
  5P  -0.450261 -0.357641  2.00  0.000.4739  F






On 2024-02-17 10:43, Peter Blaha wrote:

Hi,

Yes, for sure you can forget the "Blm" and most important are the 
"Alm".


There are 2 problems:

You may have some "Clm" (local orbitals), which could be dominating !
While this is probably less important for real "semicore states" as
you may not use them for PES, it might be important for something like
C or O s states or Ti-4s,4p valence states. The problems can be
avoided when modifying case.in1 and removing the local orbitals for
the atoms with low valence states like O-2s, ; and for the atoms
with semicore states, put the 4s as APW and the 3s as LO (2nd line in
case.in1).


The more critical problem is that the ALMs give you only the amplitude
and phase INSIDE the atomic sphere.

Checkout case.outputst, and you will see how much l-like charge of a
particular atom is within the atomic sphere.

For instance for Ti (RMT=2.25)

  3D* -0.355365 -0.246227  2.00  0.00    0.8136  F
  4S  -0.342909 -0.306636  1.00  1.00    0.1495  F

++

 it means that 81 % of the 3d charge is inside the sphere, but only
15% of 4s charge.

This has the consequence that a pure 3d state might have a
"alm=sqrt(0.8)", but a PURE 4s state has only alm=sqrt(0.15).

This is the reason, why we introduced the "renormalized partial DOS",
where the interstital DOS is removed and the 3d PDOS will be slightly,
the 4s PDOS strongly enhanced. You should probably use a similar
concept and use the renormalization factors given in the output of a
rendos calculation.

Regards

Peter Blaha


Am 16.02.2024 um 23:28 schrieb pluto:

Dear Oleg, Mikhail, dear Prof. Blaha,

Thank you for the quick 

Re: [Wien] Wannier

[Peter Blaha]

Hi,

Yes, for sure you can forget the "Blm" and most important are the "Alm".

There are 2 problems:

You may have some "Clm" (local orbitals), which could be dominating ! 
While this is probably less important for real "semicore states" as you 
may not use them for PES, it might be important for something like C or 
O s states or Ti-4s,4p valence states. The problems can be avoided when 
modifying case.in1 and removing the local orbitals for the atoms with 
low valence states like O-2s, ; and for the atoms with semicore 
states, put the 4s as APW and the 3s as LO (2nd line in case.in1).



The more critical problem is that the ALMs give you only the amplitude 
and phase INSIDE the atomic sphere.


Checkout case.outputst, and you will see how much l-like charge of a 
particular atom is within the atomic sphere.


For instance for Ti (RMT=2.25)

  3D* -0.355365 -0.246227  2.00  0.00    0.8136  F
  4S  -0.342909 -0.306636  1.00  1.00    0.1495  F

++

 it means that 81 % of the 3d charge is inside the sphere, but only 15% 
of 4s charge.


This has the consequence that a pure 3d state might have a 
"alm=sqrt(0.8)", but a PURE 4s state has only alm=sqrt(0.15).


This is the reason, why we introduced the "renormalized partial DOS", 
where the interstital DOS is removed and the 3d PDOS will be slightly, 
the 4s PDOS strongly enhanced. You should probably use a similar concept 
and use the renormalization factors given in the output of a rendos 
calculation.


Regards

Peter Blaha


Am 16.02.2024 um 23:28 schrieb pluto:

Dear Oleg, Mikhail, dear Prof. Blaha,

Thank you for the quick answers!

It seems that the Alm (related to the "u") coefficient might be what I 
need, because it refers to the "atomic-like" potential. Perhaps the 
Blm coefficient, related to the "u-dot", is "small" in most cases, 
also maybe it somehow represents the non-atomic (i.e. non-LCAO) 
correction to the electronic state inside the MT sphere? I apologize 
if calling "u" of LAPW as being "atomic" is wrong, but maybe it is not 
totally wrong in the spirit of my problem. I am fine with approximate 
numbers here, everything in the order of 80%-90% (say referring to the 
final ARPES intensity) would be fine, I think. (The Alm of different 
atoms would just control the amplitude and phase interference of the 
spherical waves photoemitted from these atoms.)


Does that way of thinking make some sense?

Perhaps it is also the case, that a very large LCAO basis can explain 
any band structure, but I think this is not the point, here the goal 
is to simplify the problem.


In this physical problem, I cannot live without the complex 
coefficients. This is easily understood in graphene, where the "dark 
corridor" of ARPES results from the k-dependent phases of the 
wave-functions on sites A and B.


Best,
Lukasz


On 2024-02-15 08:40, Peter Blaha wrote:

Hi,
I do not know too much about Wannerization and LCAO models.

However, I'd like to mention the  PES  program, which is included in 
WIEN2k.


It uses the atomic cross sections (as you mentioned), but not the
wavefunctions, but the "renormalized" partial DOS. (This will omitt
the interstital and renormalize in particular the delocalized
orbitals).

It does NOT include  phases (interference), but our experience is
quite good - although limited. Check out the PES section in the UG and
the corresponding paper by Bagheri

Regards

Am 15.02.2024 um 01:41 schrieb pluto via Wien:

Dear All,

I am interested to project WIEN2k band structure onto atomic 
orbitals, but getting complex amplitudes. For example, for graphene 
Dirac band (formed primarily by C 2pz) I would get two k-dependent 
complex numbers A_C2pz(k) and B_C2pz(k), where A and B are the two 
inequivalent sites, and these coefficients for other orbitals (near 
the Dirac points) would be nearly zero. Of course, for graphene I 
can write a TB model and get these numbers, but already for WSe2 
monolayer TB model has several bands (TB models for WSe2 are 
published but implementing would be time-consuming), and for a 
generic material there is often no simple TB model.


Some time ago I looked at the WIEN2k wave functions, but because of 
the way LAPW works, it is not a trivial task to project these onto 
atomic orbitals. This is due to the radial wave functions, each one 
receiving its own coefficient.


I was wondering if I can somehow get such projection automatically 
using Wien2Wannier, and later with some Wannier program. I thought 
it is good to ask before I invest any time into this.


And I would need it with spin, because I am interested with systems 
where SOC plays a role.


The reason I ask:
Simple model of photoemission can be made by assuming coherent 
addition of atomic-like photoionization, with additional k-dependent 
initial band amplitudes/phases. One can assume that radial integrals 
in photoemission matrix elements don't have special structure and 
maybe just take atomic cross sections of Yeh-Lindau. 

Re: [Wien] Wannier

[pluto via Wien]

Dear Oleg, Mikhail, dear Prof. Blaha,

Thank you for the quick answers!

It seems that the Alm (related to the "u") coefficient might be what I 
need, because it refers to the "atomic-like" potential. Perhaps the Blm 
coefficient, related to the "u-dot", is "small" in most cases, also 
maybe it somehow represents the non-atomic (i.e. non-LCAO) correction to 
the electronic state inside the MT sphere? I apologize if calling "u" of 
LAPW as being "atomic" is wrong, but maybe it is not totally wrong in 
the spirit of my problem. I am fine with approximate numbers here, 
everything in the order of 80%-90% (say referring to the final ARPES 
intensity) would be fine, I think. (The Alm of different atoms would 
just control the amplitude and phase interference of the spherical waves 
photoemitted from these atoms.)


Does that way of thinking make some sense?

Perhaps it is also the case, that a very large LCAO basis can explain 
any band structure, but I think this is not the point, here the goal is 
to simplify the problem.


In this physical problem, I cannot live without the complex 
coefficients. This is easily understood in graphene, where the "dark 
corridor" of ARPES results from the k-dependent phases of the 
wave-functions on sites A and B.


Best,
Lukasz


On 2024-02-15 08:40, Peter Blaha wrote:

Hi,
I do not know too much about Wannerization and LCAO models.

However, I'd like to mention the  PES  program, which is included in 
WIEN2k.


It uses the atomic cross sections (as you mentioned), but not the
wavefunctions, but the "renormalized" partial DOS. (This will omitt
the interstital and renormalize in particular the delocalized
orbitals).

It does NOT include  phases (interference), but our experience is
quite good - although limited. Check out the PES section in the UG and
the corresponding paper by Bagheri

Regards

Am 15.02.2024 um 01:41 schrieb pluto via Wien:

Dear All,

I am interested to project WIEN2k band structure onto atomic orbitals, 
but getting complex amplitudes. For example, for graphene Dirac band 
(formed primarily by C 2pz) I would get two k-dependent complex 
numbers A_C2pz(k) and B_C2pz(k), where A and B are the two 
inequivalent sites, and these coefficients for other orbitals (near 
the Dirac points) would be nearly zero. Of course, for graphene I can 
write a TB model and get these numbers, but already for WSe2 monolayer 
TB model has several bands (TB models for WSe2 are published but 
implementing would be time-consuming), and for a generic material 
there is often no simple TB model.


Some time ago I looked at the WIEN2k wave functions, but because of 
the way LAPW works, it is not a trivial task to project these onto 
atomic orbitals. This is due to the radial wave functions, each one 
receiving its own coefficient.


I was wondering if I can somehow get such projection automatically 
using Wien2Wannier, and later with some Wannier program. I thought it 
is good to ask before I invest any time into this.


And I would need it with spin, because I am interested with systems 
where SOC plays a role.


The reason I ask:
Simple model of photoemission can be made by assuming coherent 
addition of atomic-like photoionization, with additional k-dependent 
initial band amplitudes/phases. One can assume that radial integrals 
in photoemission matrix elements don't have special structure and 
maybe just take atomic cross sections of Yeh-Lindau. But one still 
needs these complex coefficients to allow for interference of the 
emission from different sites within the unit cell. I think for a 
relatively simple material such as WSe2 monolayer, the qualitative 
result of this might be reasonable. I am not aiming at anything 
quantitative since we have one-step-model codes for quantitative.


Any suggestion on how to do this projection (even approximately) 
within the realm of WIEN2k would be welcome.


Best,
Lukasz


PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684
https://electronic-structure.fz-juelich.de/

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Re: [Wien] Wannier

[Mikhail Nestoklon via Wien]

Dear Lukasz,
Wannier basis is pretty similar to TB basis, but they are not fully equivalent. 
In Wannier basis Hamiltonian contributions from quite distant neighbors are 
important, they are not automatically localized on atoms, have proper symmetry, 
etc.
I recommend to check the following papers where proper TB is constructed from 
the Wannier functions:
https://doi.org/10.1103/PhysRevB.92.085301
https://doi.org/10.1103/PhysRevMaterials.2.103805
https://doi.org/10.1103/PhysRevB.99.125117
 
Sincerely yours,
Mikhail
 
 
 
 
 
  
>Четверг, 15 февраля 2024, 1:41 +01:00 от pluto via Wien 
>:
> 
>Dear All,
>
>I am interested to project WIEN2k band structure onto atomic orbitals,
>but getting complex amplitudes. For example, for graphene Dirac band
>(formed primarily by C 2pz) I would get two k-dependent complex numbers
>A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites,
>and these coefficients for other orbitals (near the Dirac points) would
>be nearly zero. Of course, for graphene I can write a TB model and get
>these numbers, but already for WSe2 monolayer TB model has several bands
>(TB models for WSe2 are published but implementing would be
>time-consuming), and for a generic material there is often no simple TB
>model.
>
>Some time ago I looked at the WIEN2k wave functions, but because of the
>way LAPW works, it is not a trivial task to project these onto atomic
>orbitals. This is due to the radial wave functions, each one receiving
>its own coefficient.
>
>I was wondering if I can somehow get such projection automatically using
>Wien2Wannier, and later with some Wannier program. I thought it is good
>to ask before I invest any time into this.
>
>And I would need it with spin, because I am interested with systems
>where SOC plays a role.
>
>The reason I ask:
>Simple model of photoemission can be made by assuming coherent addition
>of atomic-like photoionization, with additional k-dependent initial band
>amplitudes/phases. One can assume that radial integrals in photoemission
>matrix elements don't have special structure and maybe just take atomic
>cross sections of Yeh-Lindau. But one still needs these complex
>coefficients to allow for interference of the emission from different
>sites within the unit cell. I think for a relatively simple material
>such as WSe2 monolayer, the qualitative result of this might be
>reasonable. I am not aiming at anything quantitative since we have
>one-step-model codes for quantitative.
>
>Any suggestion on how to do this projection (even approximately) within
>the realm of WIEN2k would be welcome.
>
>Best,
>Lukasz
>
>
>PD Dr. Lukasz Plucinski
>Group Leader, FZJ PGI-6
>Phone:  +49 2461 61 6684
>https://electronic-structure.fz-juelich.de/
>
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Re: [Wien] Wannier

[Peter Blaha]

Hi,
I do not know too much about Wannerization and LCAO models.

However, I'd like to mention the  PES  program, which is included in WIEN2k.

It uses the atomic cross sections (as you mentioned), but not the 
wavefunctions, but the "renormalized" partial DOS. (This will omitt the 
interstital and renormalize in particular the delocalized orbitals).


It does NOT include  phases (interference), but our experience is quite 
good - although limited. Check out the PES section in the UG and the 
corresponding paper by Bagheri


Regards

Am 15.02.2024 um 01:41 schrieb pluto via Wien:

Dear All,

I am interested to project WIEN2k band structure onto atomic orbitals, 
but getting complex amplitudes. For example, for graphene Dirac band 
(formed primarily by C 2pz) I would get two k-dependent complex numbers 
A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites, 
and these coefficients for other orbitals (near the Dirac points) would 
be nearly zero. Of course, for graphene I can write a TB model and get 
these numbers, but already for WSe2 monolayer TB model has several bands 
(TB models for WSe2 are published but implementing would be 
time-consuming), and for a generic material there is often no simple TB 
model.


Some time ago I looked at the WIEN2k wave functions, but because of the 
way LAPW works, it is not a trivial task to project these onto atomic 
orbitals. This is due to the radial wave functions, each one receiving 
its own coefficient.


I was wondering if I can somehow get such projection automatically using 
Wien2Wannier, and later with some Wannier program. I thought it is good 
to ask before I invest any time into this.


And I would need it with spin, because I am interested with systems 
where SOC plays a role.


The reason I ask:
Simple model of photoemission can be made by assuming coherent addition 
of atomic-like photoionization, with additional k-dependent initial band 
amplitudes/phases. One can assume that radial integrals in photoemission 
matrix elements don't have special structure and maybe just take atomic 
cross sections of Yeh-Lindau. But one still needs these complex 
coefficients to allow for interference of the emission from different 
sites within the unit cell. I think for a relatively simple material 
such as WSe2 monolayer, the qualitative result of this might be 
reasonable. I am not aiming at anything quantitative since we have 
one-step-model codes for quantitative.


Any suggestion on how to do this projection (even approximately) within 
the realm of WIEN2k would be welcome.


Best,
Lukasz


PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684
https://electronic-structure.fz-juelich.de/

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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Re: [Wien] Wannier

[Rubel, Oleg]

Dear Lukasz,

Let me try to address the Wannier part of your question. There is a tutorial on 
construction of maximally localized Wannier functions for GaAs with 
WIEN2k+w2w+wannier90. Please check one of the latest workshops at 
http://susi.theochem.tuwien.ac.at/events/index.html. In this tutorial, you will 
see a nice analogy with the sp3 LCAO model. This is because we got lucky, and 
the Wannier functions ended up centered at the atomic sites. However, this is 
not generally the case, even though you can initially place WFs at the atomic 
sites. Simple Si is an example where the centers of WFs stray away from the 
centers of atoms. In any case, we technically obtain a TB Hamiltonian that fits 
the band structure, but the LCAO interpretation (atomic orbitals) is not 
possible in most cases. (At least, this has been my experience.)

There are developments beyond "standard" wannierization, for instance, 
symmetry-constrained WFs. There was a good summer school on Wannier90 
(https://indico.ictp.it/event/9789/), so please check the program. I do not 
know if those developments allow for constraining the centers of WFs. I recall 
that symmetry-constrained WFs require additional input that is not 
automatically generated by WIEN2k.

If you find a solution on how to get an LCAO Hamiltonian for a generic 
material, please post it to the list.

Thank you in advance
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
Web: http://olegrubel.mcmaster.ca



> -Original Message-
> From: Wien  On Behalf Of pluto
> via Wien
> Sent: Wednesday, February 14, 2024 7:41 PM
> To: A Mailing list for WIEN2k users 
> Cc: pluto 
> Subject: [Wien] Wannier
> 
> Caution: External email.
> 
> 
> Dear All,
> 
> I am interested to project WIEN2k band structure onto atomic orbitals, but
> getting complex amplitudes. For example, for graphene Dirac band (formed
> primarily by C 2pz) I would get two k-dependent complex numbers
> A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites, and
> these coefficients for other orbitals (near the Dirac points) would be nearly
> zero. Of course, for graphene I can write a TB model and get these numbers,
> but already for WSe2 monolayer TB model has several bands (TB models for
> WSe2 are published but implementing would be time-consuming), and for a
> generic material there is often no simple TB model.
> 
> Some time ago I looked at the WIEN2k wave functions, but because of the
> way LAPW works, it is not a trivial task to project these onto atomic 
> orbitals.
> This is due to the radial wave functions, each one receiving its own 
> coefficient.
> 
> I was wondering if I can somehow get such projection automatically using
> Wien2Wannier, and later with some Wannier program. I thought it is good to
> ask before I invest any time into this.
> 
> And I would need it with spin, because I am interested with systems where
> SOC plays a role.
> 
> The reason I ask:
> Simple model of photoemission can be made by assuming coherent addition
> of atomic-like photoionization, with additional k-dependent initial band
> amplitudes/phases. One can assume that radial integrals in photoemission
> matrix elements don't have special structure and maybe just take atomic cross
> sections of Yeh-Lindau. But one still needs these complex coefficients to 
> allow
> for interference of the emission from different sites within the unit cell. I 
> think
> for a relatively simple material such as WSe2 monolayer, the qualitative 
> result
> of this might be reasonable. I am not aiming at anything quantitative since we
> have one-step-model codes for quantitative.
> 
> Any suggestion on how to do this projection (even approximately) within the
> realm of WIEN2k would be welcome.
> 
> Best,
> Lukasz
> 
> 
> PD Dr. Lukasz Plucinski
> Group Leader, FZJ PGI-6
> Phone: +49 2461 61 6684
> https://electronic-structure.fz-juelich.de/
> 
> ___
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> 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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[Wien] Wannier

[pluto via Wien]

Dear All,

I am interested to project WIEN2k band structure onto atomic orbitals, 
but getting complex amplitudes. For example, for graphene Dirac band 
(formed primarily by C 2pz) I would get two k-dependent complex numbers 
A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites, 
and these coefficients for other orbitals (near the Dirac points) would 
be nearly zero. Of course, for graphene I can write a TB model and get 
these numbers, but already for WSe2 monolayer TB model has several bands 
(TB models for WSe2 are published but implementing would be 
time-consuming), and for a generic material there is often no simple TB 
model.


Some time ago I looked at the WIEN2k wave functions, but because of the 
way LAPW works, it is not a trivial task to project these onto atomic 
orbitals. This is due to the radial wave functions, each one receiving 
its own coefficient.


I was wondering if I can somehow get such projection automatically using 
Wien2Wannier, and later with some Wannier program. I thought it is good 
to ask before I invest any time into this.


And I would need it with spin, because I am interested with systems 
where SOC plays a role.


The reason I ask:
Simple model of photoemission can be made by assuming coherent addition 
of atomic-like photoionization, with additional k-dependent initial band 
amplitudes/phases. One can assume that radial integrals in photoemission 
matrix elements don't have special structure and maybe just take atomic 
cross sections of Yeh-Lindau. But one still needs these complex 
coefficients to allow for interference of the emission from different 
sites within the unit cell. I think for a relatively simple material 
such as WSe2 monolayer, the qualitative result of this might be 
reasonable. I am not aiming at anything quantitative since we have 
one-step-model codes for quantitative.


Any suggestion on how to do this projection (even approximately) within 
the realm of WIEN2k would be welcome.


Best,
Lukasz


PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684
https://electronic-structure.fz-juelich.de/

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Re: [Wien] wannier functions

[Jyoti Thakur]

Thank you for kindly response.

Warm Regards
---
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA

*always think +ve.*

On 28 February 2018 at 11:45, Jyoti Thakur  wrote:

> Thanks for ur reply.
>
> We are using new version of Wien2k_16.1.
>
> on this site, *https://wien2wannier.github.io/
>   *already mentioned that;
>
> Wienwannier 2.0.0 is included in the WIEN2k_16.1
>  distribution; to
> use it, simply install the latest Wien2k version.
> Wien2wannier-specific documentation is included in SRC_w2w/.
>
> Please help us to properly resolve this problem.
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> Dear WIEN2k users,
> We are running the test calculations for GaAS - Wannier functions as
> mentioned on Wien2k tutorials/youtube.
> We have followed all steps as shown in youtube video.
> We have reached on the step;
>
>  init_w2w
> continue with  wannier90 or restart with kgen?  (c/r)
> r
> next is kgen
> >   kgen -fbz(13:03:34)
>1  symmetry operations without inversion
>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> 0
>  length of reciprocal lattice vectors:   1.019   1.019   1.019   0.000
> 0.000   0.000
>   Specify 3 mesh-divisions (n1,n2,n3):
> 8 8 8
>   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> 0
>  512  k-points generated, ndiv=   8   8   8
> KGEN ENDS
> 0.0u 0.0s 0:07.48 0.0% 0+0k 0+696io 0pf+0w
> -> check wann.klist for generated K-points
> -> continue with findbands or execute kgen again (c/e)?
> c
> >   write_inwf -f wann (13:03:45)
>  ++ write_inwf using wann.struct ++
>
>  Atoms found:
>   1   Ga  Z=31.0  pos= 0.000  0.000  0.000  locrot= 1.000  0.000  0.000
> 0.000  1.000  0.000
> 0.000  0.000  1.000
>   2   As  Z=33.0  pos= 0.250  0.250  0.250  locrot= 1.000  0.000  0.000
> 0.000  1.000  0.000
> 0.000  0.000  1.000
>
>   + `wann.inwf' already exists, press Ctrl-D now to keep it +
>
> > minimal and maximal band indices [Nmin Nmax]? 11 18
> > next proj. (8 to go; Ctrl-D if done)? Ga:s,p
> added 4 projections: 1:s,px,py,pz
> > next proj. (4 to go; Ctrl-D if done)? As:s,p
> added 4 projections: 2:s,px,py,pz
>
> --> 8 bands, 8 initial projections
>   + updated `wann.inwf' -- do not forget to change `win' file, if
> necessary +
> -> check wann.inwf for bands, ljmax and projections
> -> continue or execute write_inwf again (c/e)?
> c
> >   write_win  (13:04:08)
> -> check wann.win for relevant options (disentanglement?)
> -> continue with nnkp or execute write_win again (c/e)?
> c
> -> wannier90.x -pp computes kmesh...
> >   wannier90 -pp(13:04:10)
> /home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command not
> found
> 0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w
> *error: command   /home/manish/program/WIEN17/wannier90 -ppfailed*
>
>
> Please help us to resolve this problem.
>
>
>
>
> Warm Regards
> ---
> Jyoti Thakur
> National Post-Doctoral Fellow,
> Department of Physics & Astrophysics,
> University of Delhi
> New Delhi-110007, (New Delhi) INDIA
>
> *always think +ve.*
>
>
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[Wien] wannier+wien

[fatemeh.mirjani]

Dear Users;

For converting LAPW basis to Wannier function I need to calculate 
M(k,b)=u(k)|u(k,b).
Where  u(r) has the periodicity of the Hamiltonian and b is a vector that 
connect a k-point to the nearest neighbours.  
I guess Wien2k can calculate M(k,b) ! Is it true?
Could you explain me in which program  I should find something for calculating 
M(k,b)?
I am anxiously looking forward your replies and guidelines.
-- 
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir 
Tel/Fax Office: +98311-3913746
Tel Lab.: +98311-3913731
Mobile: +98913-2111369