Re: [Wien] Constrained DFT for excited state calculations

[Guoping Zhang]

 Dear Dr. Hashemifar,

My answer might be slightly too late, but might be of some help to you. You
can take a look at our papers J. Phys.: Condens. Matter 27 (2015) 206003
(7pp) and Journal of Magnetism and Magnetic Materials 563 (2022) 169885.
This can be done.

Our implementation is to change  the lapw2 codes so that the weightfile
read into the code is  replaced by your desired weight file. There are
three places that Wien code reads in the same weight files. I did not
change the latest codes.  When you try to fill some conduction bands and
remove some electrons from valence bands, give some broadening because the
self-consistent iteration at the next step may have a strong charge
fluctuation, which affects convergence. We tested both statically and
dynamically with a laser pulse, and found Wien2k is very stable. If
necessary, reducing the mixing in case.inm file. Sometimes, we also reduce
the convergence criterion, which must be checked carefully.

Best wishes,

Guoping



On Wed, Jun 14, 2023 at 2:34 PM Seyed Javad Hashemifar 
wrote:

> sounds interesting, thank you!
> ---
> --
> S. Javad Hashemifar, PhD
> Professor, Department of Physics
> Isfahan University of Technology, Iran
> Personal web page: https://hashemifar.iut.ac.ir
>
>
> On 2023-06-14 19:56, Peter Blaha wrote:
>
> It depends, but when you are lucky and have a reasonable gap: yes.
>
> modify case.in2  and reduce NE by one.
>
> copy case.in1 to case.in1sc, and the same with case.in2
>
> edit case.in2sc and increase NE by 2 (by one of the original) and put Emin
> to the previous (scf)  EFermi.
>
> run_lapw ...
>
> In this way you get two densities, one of NE-1 electrons and one with 1
> electron.
>
> However, EF may change and you may have to adapt Emin during this scf
> cycle.
>
> One would need to change the code and read a NBAND_min, 
>
> PS: I tried this once but failed, because I wanted to occupy the "LUMO"
> state, which was of p-y character. My hope was, that this would lead to
> forces and move the atom somewhere else. However, during occupation of this
> py state it got shifted up in energy and another orbital became the "LUMO",
> so my relaxation was not due to this additional py electron, but something
> else 
>
>
> Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar:
>
> Dear Wien2k developers and users
>
> Is  Wien2k able to perform constrained DFT calculations for excited states
> study?
>
> More specifically, I want to empty the Nth state and occupy the (N+1)th
> level.
>
> Bests
>
> S. Javad Hashemifar
>
>
> --
> --
> S. Javad Hashemifar, PhD
> Professor, Department of Physics
> Isfahan University of Technology, Iran
> Personal web page: https://hashemifar.iut.ac.ir
>
>
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> --
> ---
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
>
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Re: [Wien] Constrained DFT for excited state calculations

[Seyed Javad Hashemifar]

sounds interesting, thank you!

---

-

S. Javad Hashemifar, PhD
Professor, Department of Physics
Isfahan University of Technology, Iran
Personal web page: https://hashemifar.iut.ac.ir [1]

On 2023-06-14 19:56, Peter Blaha wrote:


It depends, but when you are lucky and have a reasonable gap: yes.

modify case.in2  and reduce NE by one.

copy case.in1 to case.in1sc, and the same with case.in2

edit case.in2sc and increase NE by 2 (by one of the original) and put 
Emin to the previous (scf)  EFermi.


run_lapw ...

In this way you get two densities, one of NE-1 electrons and one with 1 
electron.


However, EF may change and you may have to adapt Emin during this scf 
cycle.


One would need to change the code and read a NBAND_min, 

PS: I tried this once but failed, because I wanted to occupy the "LUMO" 
state, which was of p-y character. My hope was, that this would lead to 
forces and move the atom somewhere else. However, during occupation of 
this py state it got shifted up in energy and another orbital became 
the "LUMO", so my relaxation was not due to this additional py 
electron, but something else 


Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar:


Dear Wien2k developers and users

Is  Wien2k able to perform constrained DFT calculations for excited 
states study?


More specifically, I want to empty the Nth state and occupy the 
(N+1)th level.


Bests

S. Javad Hashemifar

--

-

S. Javad Hashemifar, PhD
Professor, Department of Physics
Isfahan University of Technology, Iran
Personal web page: https://hashemifar.iut.ac.ir [1]

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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Links:
--
[1] https://hashemifar.iut.ac.ir/___
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Re: [Wien] Constrained DFT for excited state calculations

[Peter Blaha]

It depends, but when you are lucky and have a reasonable gap: yes.

modify case.in2  and reduce NE by one.

copy case.in1 to case.in1sc, and the same with case.in2

edit case.in2sc and increase NE by 2 (by one of the original) and put 
Emin to the previous (scf)  EFermi.


run_lapw ...

In this way you get two densities, one of NE-1 electrons and one with 1 
electron.


However, EF may change and you may have to adapt Emin during this scf cycle.

One would need to change the code and read a NBAND_min, 

PS: I tried this once but failed, because I wanted to occupy the "LUMO" 
state, which was of p-y character. My hope was, that this would lead to 
forces and move the atom somewhere else. However, during occupation of 
this py state it got shifted up in energy and another orbital became the 
"LUMO", so my relaxation was not due to this additional py electron, but 
something else 



Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar:


Dear Wien2k developers and users

Is  Wien2k able to perform constrained DFT calculations for excited 
states study?


More specifically, I want to empty the Nth state and occupy the 
(N+1)th level.


Bests

S. Javad Hashemifar


--

S. Javad Hashemifar, PhD
Professor, Department of Physics
Isfahan University of Technology, Iran
Personal web page: https://hashemifar.iut.ac.ir


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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

-
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Re: [Wien] Constrained DFT for excited state calculations

[Laurence Marks]

Maybe:
1) If it is magnetic, you might be able to use runfsm.
2) it might be possible using the semicore approach with two lapw1 runs,
one with an empty and the other with an occupied higher energy state.

Both might fail, and without more information it is hard to know.

---
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Jun 14, 2023, 18:10 Seyed Javad Hashemifar 
wrote:

> Dear Wien2k developers and users
>
> Is  Wien2k able to perform constrained DFT calculations for excited states
> study?
>
> More specifically, I want to empty the Nth state and occupy the (N+1)th
> level.
>
> Bests
>
> S. Javad Hashemifar
>
>
> --
> --
> S. Javad Hashemifar, PhD
> Professor, Department of Physics
> Isfahan University of Technology, Iran
> Personal web page: https://hashemifar.iut.ac.ir
>
> ___
> Wien mailing list
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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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Re: [Wien] Constrained DFT for excited state calculations

[Yundi Quan via Wien]

As far as I know, it is not possible.

On Wednesday, June 14, 2023, Seyed Javad Hashemifar 
wrote:

> Dear Wien2k developers and users
>
> Is  Wien2k able to perform constrained DFT calculations for excited states
> study?
>
> More specifically, I want to empty the Nth state and occupy the (N+1)th
> level.
>
> Bests
>
> S. Javad Hashemifar
>
>
> --
> --
> S. Javad Hashemifar, PhD
> Professor, Department of Physics
> Isfahan University of Technology, Iran
> Personal web page: https://hashemifar.iut.ac.ir
>
>
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Re: [Wien] Constrained DFT

[karima Physique]

 Thank you very much for all these answers

2018-03-03 16:37 GMT+01:00 Gavin Abo :

> I only know the reason given in Constraint_U.pdf:
>
> "The original Anisimov and Gunnarsson[2] force everything but the impurity
> d states to be non-spinpolarized. This is not really necessary and
> would make our calculations more complicated. We therefore run the
> calculation spinpolarized, but start with only
> the impurity in a spinpolarized states. This also improves convergence."
> It also may be because case.inst contains just the initial spin
> configuration, such that it is not the final spin configuration that comes
> out of the scf:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
>
> On 3/3/2018 6:00 AM, karima Physique wrote:
>
> Thank you very much Prof. Gavin Abo
> I have another question about this query
> case.inst file also contains the occupations with their spins, if we
> remove electrons from the valence layer, their occupations remain unchanged
> in case.inst file.
> I ask you to explain to me why we do not modify the file case.inst?
>
> Thank you in advance
>
>
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Re: [Wien] Constrained DFT

[Gavin Abo]

I only know the reason given in Constraint_U.pdf:

"The original Anisimov and Gunnarsson[2] force everything but the 
impurity d states to be non-spinpolarized. This is not really necessary and
would make our calculations more complicated. We therefore run the 
calculation spinpolarized, but start with only

the impurity in a spinpolarized states. This also improves convergence."

It also may be because case.inst contains just the initial spin 
configuration, such that it is not the final spin configuration that 
comes out of the scf:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html

On 3/3/2018 6:00 AM, karima Physique wrote:

Thank you very much Prof. Gavin Abo
I have another question about this query
case.inst file also contains the occupations with their spins, if we 
remove electrons from the valence layer, their occupations remain 
unchanged in case.inst file.

I ask you to explain to me why we do not modify the file case.inst?

Thank you in advance
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Re: [Wien] Constrained DFT

[karima Physique]

 Thank you very much Prof. Gavin Abo
I have another question about this query
case.inst file also contains the occupations with their spins, if we remove
electrons from the valence layer, their occupations remain unchanged in
case.inst file.
I ask you to explain to me why we do not modify the file case.inst?

Thank you in advance

2018-03-03 4:03 GMT+01:00 Gavin Abo :

> Sorry about the typo, below it should be 3 dn for NiO.incdn_+.5-1.
> On 3/2/2018 7:54 PM, Gavin Abo wrote:
>
> I think you mean case.in2 instead of case.inst.
>
> Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and
> case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove
> 8.5 d valence electrons by reducing the total number of electrons from 176
> to 167.5 [= 176 - 8.5] in case.in2 to get NiO.in2_+.50.
>
> Similarly for 4.5 up + 3 dn in NiO.incup/incdn_+.5-1 and 168.5 in
> NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3].
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
> [2] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
>
> [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14460.html
> On 3/2/2018 6:35 PM, karima Physique wrote:
>
> Dear Prof. P. Blaha and Wien2k users:
>
> When using the method described by Georg K. H. Madsen and Pavel Novak for
> the calculation of Ueff, should we add the electrons of d-orbital in
> case.inst file that we removed from the case.incup/dn file or we only
> modify  case.incup/dn  .?.
>
>
>
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Re: [Wien] Constrained DFT

[Gavin Abo]

I think you mean case.in2 instead of case.inst.

Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and 
case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove 
8.5 d valence electrons by reducing the total number of electrons from 
176 to 167.5 [= 176 - 8.5] in case.in2 to get NiO.in2_+.50.


Similarly for 4.5 up + 4 dn in NiO.incup/incdn_+.5-1 and 168.5 in 
NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3].


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf

[2] 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html


[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html


On 3/2/2018 6:35 PM, karima Physique wrote:

Dear Prof. P. Blaha and Wien2k users:

When using the method described by Georg K. H. Madsen and Pavel Novak 
for the calculation of Ueff, should we add the electrons of d-orbital 
in case.inst file that we removed from the case.incup/dn file or we 
only modify case.incup/dn .?.


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