Re: [QE-users] Bands calculation with lda+U and constrained magnetization

[Paolo Giannozzi]

On 27/02/2023 19:02, Johnson, Miles R. wrote:

Hi Paolo,

Thanks for the response, you're right I think it is tot_magnetization 
that causes the error. What do you mean by "disable the check"?

>  As in during compilation?

yes, comment out the call to "errore" that issue the message and stops 
the  code, recompile


Paolo


Thanks,
Miles



*From:* Paolo Giannozzi 
*Sent:* Monday, February 27, 2023 1:51 AM
*To:* users@lists.quantum-espresso.org 
*Cc:* Johnson, Miles R. 
*Subject:* Re: [QE-users] Bands calculation with lda+U and constrained 
magnetization

"Constrained magnetization" is not the same as "nspin = 2": you are
fixing the size of the magnetization, not just its direction. Anyway:
"not tested" does not necessarily mean "not working". You may try to
disable the check and see what happens

Paolo

On 27/02/2023 02:02, Johnson, Miles R. wrote:

Hi All,

I've seen this problem posted in a few places, and I'm sure it has been 
answered but not in the places I've looked.


lda+U computations only work with constrained magnetization (i.e. 
nspin=2), but the bands.x executable throws an error "The bands code 
with constrained magnetization has not been tested" when run with this. 
I've tried this with QE7.0 and QE6.5, same error. Deleting all the 
magnetization inputs in the pw.x bands calculation didn't seem to work. 
Does anyone have a workaround for this?


Thanks,
Miles Johnson
PhD Candidate in Applied Physics
California Institute of Technology

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu 

)

users mailing list users@lists.quantum-espresso.org
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

> I would recommend you fit (or at least check) on some physical parameter, 
> like the band gap. As the precise value of U depends on the reference 
> wavefunctions, which depend on the pseudopotential, literature values are not 
> transferable.


Yes, thanks Lorenzo for correcting me.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Lorenzo 
Paulatto 
Sent: Tuesday, February 28, 2023 1:34:29 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?



On 2/28/23 13:22, NAIMI SALMA wrote:
Ah ok, I see.

So for the moment I have to take it from the litterature if i`m using a 
material with a closed-shell.



I would recommend you fit (or at least check) on some physical parameter, like 
the band gap. As the precise value of U depends on the reference wavefunctions, 
which depend on the pseudopotential, literature values are not transferable.


regards




Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:16 PM
To: NAIMI SALMA ; Quantum 
ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


> Do I have to use occupations='fixed' instead of smearing just to compute the 
> Hubbard parameter, or  in all the calculations that I perform on CuI ?


In all calculations


> So nowto compute the Hubbard parameter I have to run one scf calculation with 
> occupations='fixed' then run hp.x , right?


Yes, but the U value will still be too large. So what I wanted to say 
previously is that I would not try to compute U using the HP code. It is a 
limitation of linear-response theory to compute U for closed-shell systems. We 
have some ideas how to overcome this issue, but it requires more testing and 
implementation in HP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 1:12:36 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Ok thank you.

My material is a p-type semiconductor. So nowto compute the Hubbard parameter I 
have to run one scf calculation with occupations='fixed' then run hp.x , right?

Do I have to use occupations='fixed' instead of smearing just to compute the 
Hubbard parameter, or  in all the calculations that I perform on CuI ?


---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:03 PM
To: NAIMI SALMA ; Quantum 
ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Ok, I see. That message was meant for magnetic insulators and now I understand 
why it was confusing for you. We will modify it. Since your system is 
nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 12:56:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but after 
running hp.x I got the following message in the output file:

  WARNING: The Fermi energy shift is zero or too big!
  This may happen in two cases:
  1. The DOS at the Fermi level is too small:
 DOS(E_Fermi) =   -0.3416E-35
 This means that most likely the system has a gap,
 and hence it should NOT be treated as a metal
 (otherwise numerical instabilities will appear).
  2. Numerical instabilities due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf 

Re: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response”

[Mpayami via users]

Dear Iurii,

Hi.
Thank you so much.
You are right. I just followed the video and not the slide. It is OK.
Cheers,
Mahmoud



- Original Message -
From: Iurii TIMROV (iurii.tim...@epfl.ch)
Date: 09/12/1401 15:30
To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum 
(users@lists.quantum-espresso.org)
Subject: Re: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and 
Koopmans functionals from linear response”


There is no mistake there. The DFT+Hubbard hands-on was split into two parts 
(due to a lunch break), so the PDF file is the same and repeated twice (just 
scroll it and find the required section).





Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mpayami via 
users 
Sent: Tuesday, February 28, 2023 8:32:10 AM
To: Quantum ESPRESSO users Forum
Subject:[QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans 
functionals from linear response”
 

To Whom It May Concern:

Hi.
Kindly, the some of documents of “Advanced Quantum ESPRESSO tutorial: Hubbard 
and Koopmans functionals from linear response” which has been uploaded to 
"Materials Cloud" are not what supposed to be:
For example,
QE tutorial 2022 - Hands-on: DFT+U and DFT+U+V: How does it work? - Iurii 
Timrov & Matteo Cococcioni
 is not the right one.
I would be grateful for any assistance.

Best regards,
Mahmoud Payami

NSTRI, AEOI
Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98(0)2182066504


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Lorenzo Paulatto]

On 2/28/23 13:22, NAIMI SALMA wrote:

Ah ok, I see.

So for the moment I have to take it from the litterature if i`m using 
a material with a closed-shell.




I would recommend you fit (or at least check) on some physical 
parameter, like the band gap. As the precise value of U depends on the 
reference wavefunctions, which depend on the pseudopotential, literature 
values are not transferable.



regards






Salma NAIMI
PhD student - Mohamed 5 University-Rabat


*From:* Iurii TIMROV 
*Sent:* Tuesday, February 28, 2023 1:16 PM
*To:* NAIMI SALMA ; Quantum ESPRESSO users 
Forum 
*Subject:* Re: [QE-users] Why my Hubbard parameter is so much bigger 
than what I find in the litterature?


> Do I have to use occupations='fixed' instead of smearing just to compute the Hubbard 
parameter, or  in all the calculations that I perform on CuI ?



In all calculations


> So nowto compute the Hubbard parameter I have to run one scf calculation with 
occupations='fixed' then run hp.x , right?



Yes, but the U value will still be too large. So what I wanted to say 
previously is that I would not try to compute U using the HP code. It 
is a limitation of linear-response theory to compute U for 
closed-shell systems. We have some ideas how to overcome this issue, 
but it requires more testing and implementation in HP.



Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334 

*From:* NAIMI SALMA 
*Sent:* Tuesday, February 28, 2023 1:12:36 PM
*To:* Iurii TIMROV; Quantum ESPRESSO users Forum
*Subject:* Re: [QE-users] Why my Hubbard parameter is so much bigger 
than what I find in the litterature?

Ok thank you.

My material is a p-type semiconductor. So nowto compute the Hubbard 
parameter I have to run one scf calculation with occupations='fixed' 
then run hp.x , right?


Do I have to use occupations='fixed' instead of smearing just to 
compute the Hubbard parameter, or  in all the calculations that I 
perform on CuI ?



---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


*From:* Iurii TIMROV 
*Sent:* Tuesday, February 28, 2023 1:03 PM
*To:* NAIMI SALMA ; Quantum ESPRESSO users 
Forum 
*Subject:* Re: [QE-users] Why my Hubbard parameter is so much bigger 
than what I find in the litterature?


Ok, I see. That message was meant for magnetic insulators and now I 
understand why it was confusing for you. We will modify it. Since your 
system is nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').



HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334 

*From:* NAIMI SALMA 
*Sent:* Tuesday, February 28, 2023 12:56:54 PM
*To:* Iurii TIMROV; Quantum ESPRESSO users Forum
*Subject:* Re: [QE-users] Why my Hubbard parameter is so much bigger 
than what I find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but 
after running hp.x I got the following message in the output file:


      WARNING: The Fermi energy shift is zero or too big!
      This may happen in two cases:
      1. The DOS at the Fermi level is too small:
         DOS(E_Fermi) =   -0.3416E-35
         This means that most likely the system has a gap,
         and hence it should NOT be treated as a metal
         (otherwise numerical instabilities will appear).
      2. Numerical instabilities due to too low cutoff
         for hard pseudopotentials.

      Stopping...

      Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x





---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat



*From:* users  on behalf of 
Iurii TIMROV via users 

*Sent:* Tuesday, February 28, 2023 12:44 PM
*To:* Quantum ESPRESSO users Forum 
*Subject:* Re: [QE-users] Why my Hubbard parameter is so much bigger 
than what I find in the litterature?


Dear Salma,


There is no need to run two SCF calculations in your case (it is only 
needed for magnetic insulators, see README in example02 of HP).



Cu is a problematic element for HP (linear response theory) because 
the 

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

> So for the moment I have to take it from the litterature if i`m using a 
> material with a closed-shell.


Yes, this is one option.


You can also try other first-principles methods to compute U, e.g. ACBN0. But I 
have no experience with this, so maybe someone else can help you with this.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 1:22:02 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Ah ok, I see.

So for the moment I have to take it from the litterature if i`m using a 
material with a closed-shell.




Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:16 PM
To: NAIMI SALMA ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


> Do I have to use occupations='fixed' instead of smearing just to compute the 
> Hubbard parameter, or  in all the calculations that I perform on CuI ?


In all calculations


> So nowto compute the Hubbard parameter I have to run one scf calculation with 
> occupations='fixed' then run hp.x , right?


Yes, but the U value will still be too large. So what I wanted to say 
previously is that I would not try to compute U using the HP code. It is a 
limitation of linear-response theory to compute U for closed-shell systems. We 
have some ideas how to overcome this issue, but it requires more testing and 
implementation in HP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 1:12:36 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Ok thank you.

My material is a p-type semiconductor. So nowto compute the Hubbard parameter I 
have to run one scf calculation with occupations='fixed' then run hp.x , right?

Do I have to use occupations='fixed' instead of smearing just to compute the 
Hubbard parameter, or  in all the calculations that I perform on CuI ?


---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:03 PM
To: NAIMI SALMA ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Ok, I see. That message was meant for magnetic insulators and now I understand 
why it was confusing for you. We will modify it. Since your system is 
nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 12:56:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but after 
running hp.x I got the following message in the output file:

  WARNING: The Fermi energy shift is zero or too big!
  This may happen in two cases:
  1. The DOS at the Fermi level is too small:
 DOS(E_Fermi) =   -0.3416E-35
 This means that most likely the system has a gap,
 and hence it should NOT be treated as a metal
 (otherwise numerical instabilities will appear).
  2. Numerical instabilities due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat



From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 28, 2023 12:44 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Dear Salma,


There is no need to run two SCF calculations 

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

> Do I have to use occupations='fixed' instead of smearing just to compute the 
> Hubbard parameter, or  in all the calculations that I perform on CuI ?


In all calculations


> So nowto compute the Hubbard parameter I have to run one scf calculation with 
> occupations='fixed' then run hp.x , right?


Yes, but the U value will still be too large. So what I wanted to say 
previously is that I would not try to compute U using the HP code. It is a 
limitation of linear-response theory to compute U for closed-shell systems. We 
have some ideas how to overcome this issue, but it requires more testing and 
implementation in HP.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 1:12:36 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Ok thank you.

My material is a p-type semiconductor. So nowto compute the Hubbard parameter I 
have to run one scf calculation with occupations='fixed' then run hp.x , right?

Do I have to use occupations='fixed' instead of smearing just to compute the 
Hubbard parameter, or  in all the calculations that I perform on CuI ?


---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: Iurii TIMROV 
Sent: Tuesday, February 28, 2023 1:03 PM
To: NAIMI SALMA ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Ok, I see. That message was meant for magnetic insulators and now I understand 
why it was confusing for you. We will modify it. Since your system is 
nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 12:56:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but after 
running hp.x I got the following message in the output file:

  WARNING: The Fermi energy shift is zero or too big!
  This may happen in two cases:
  1. The DOS at the Fermi level is too small:
 DOS(E_Fermi) =   -0.3416E-35
 This means that most likely the system has a gap,
 and hence it should NOT be treated as a metal
 (otherwise numerical instabilities will appear).
  2. Numerical instabilities due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat



From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 28, 2023 12:44 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Dear Salma,


There is no need to run two SCF calculations in your case (it is only needed 
for magnetic insulators, see README in example02 of HP).


Cu is a problematic element for HP (linear response theory) because the 3d 
shell is full and in this case the approach is not suitable. For more details 
see J. Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Tuesday, February 28, 2023 12:29:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to 
compute the hubbard parameter.

Can you help me to know the exact error please!




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users  on behalf of Giovanni 
Cantele 
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard 

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

Ok, I see. That message was meant for magnetic insulators and now I understand 
why it was confusing for you. We will modify it. Since your system is 
nonmagnetic and insulating, do not use smearing (instead use 
occupations='fixed').


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: NAIMI SALMA 
Sent: Tuesday, February 28, 2023 12:56:54 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Iurii,

Actually in the first attempt  I had run just one scf calculation, but after 
running hp.x I got the following message in the output file:

  WARNING: The Fermi energy shift is zero or too big!
  This may happen in two cases:
  1. The DOS at the Fermi level is too small:
 DOS(E_Fermi) =   -0.3416E-35
 This means that most likely the system has a gap,
 and hence it should NOT be treated as a metal
 (otherwise numerical instabilities will appear).
  2. Numerical instabilities due to too low cutoff
 for hard pseudopotentials.

  Stopping...

  Solution: Try to use the 2-step scf procedure as in HP/example02


So based on that I followed HP/example02 then and ran the second scf 
calculation then hp.x




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat



From: users  on behalf of Iurii 
TIMROV via users 
Sent: Tuesday, February 28, 2023 12:44 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?


Dear Salma,


There is no need to run two SCF calculations in your case (it is only needed 
for magnetic insulators, see README in example02 of HP).


Cu is a problematic element for HP (linear response theory) because the 3d 
shell is full and in this case the approach is not suitable. For more details 
see J. Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Tuesday, February 28, 2023 12:29:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to 
compute the hubbard parameter.

Can you help me to know the exact error please!




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users  on behalf of Giovanni 
Cantele 
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Salma,

hard to say without knowing which material and atomic species you're dealing 
with. Generally speaking, if people expect a 5-6 eV U and you find more than 3 
times more, I would suspect that an error is somwhere in the simulations.
You should certainly check whether you used appropriate calculation parameters, 
e.g. BZ sampling, cutoff(s), and so on.

Giovanni
--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA 
mailto:salma_na...@um5.ac.ma>> ha scritto:
Dear experts,
I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use 
GGA+U, so I computed the U value by following the steps from the HP 
directory/example 02 for NiO (scf1 then scf2 then then hp) without including 
the magnetization because my material is not magnetic. My hubbard parameter was 
around 20 eV. While the used parameter for the same material in previous papers 
is around 5-6 eV ( Knowing that in previous papers they were extracting the U 
parameter from the litterature). The difference is big between their hubbard 
parameter and mine is that normal or did I do something wrong?





---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat

___
The Quantum ESPRESSO community stands by the Ukrainian

Re: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response”

[Iurii TIMROV via users]

There is no mistake there. The DFT+Hubbard hands-on was split into two parts 
(due to a lunch break), so the PDF file is the same and repeated twice (just 
scroll it and find the required section).


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Mpayami via 
users 
Sent: Tuesday, February 28, 2023 8:32:10 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans 
functionals from linear response”

To Whom It May Concern:

Hi.
Kindly, the some of documents of “Advanced Quantum ESPRESSO tutorial: Hubbard 
and Koopmans functionals from linear response” which has been uploaded to 
"Materials Cloud" are not what supposed to be:
For example,
QE tutorial 2022 - Hands-on: DFT+U and DFT+U+V: How does it work? - Iurii 
Timrov & Matteo Cococcioni
 is not the right one.
I would be grateful for any assistance.

Best regards,
Mahmoud Payami

NSTRI, AEOI
Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98(0)2182066504

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Iurii TIMROV via users]

Dear Salma,


There is no need to run two SCF calculations in your case (it is only needed 
for magnetic insulators, see README in example02 of HP).


Cu is a problematic element for HP (linear response theory) because the 3d 
shell is full and in this case the approach is not suitable. For more details 
see J. Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of NAIMI SALMA 

Sent: Tuesday, February 28, 2023 12:29:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Giovanni,

You`ll find attached the input files of scf1, scf2 and hp that I used to 
compute the hubbard parameter.

Can you help me to know the exact error please!




---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


From: users  on behalf of Giovanni 
Cantele 
Sent: Tuesday, February 28, 2023 12:18 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Why my Hubbard parameter is so much bigger than what I 
find in the litterature?

Dear Salma,

hard to say without knowing which material and atomic species you're dealing 
with. Generally speaking, if people expect a 5-6 eV U and you find more than 3 
times more, I would suspect that an error is somwhere in the simulations.
You should certainly check whether you used appropriate calculation parameters, 
e.g. BZ sampling, cutoff(s), and so on.

Giovanni
--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA 
mailto:salma_na...@um5.ac.ma>> ha scritto:
Dear experts,
I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use 
GGA+U, so I computed the U value by following the steps from the HP 
directory/example 02 for NiO (scf1 then scf2 then then hp) without including 
the magnetization because my material is not magnetic. My hubbard parameter was 
around 20 eV. While the used parameter for the same material in previous papers 
is around 5-6 eV ( Knowing that in previous papers they were extracting the U 
parameter from the litterature). The difference is big between their hubbard 
parameter and mine is that normal or did I do something wrong?





---
Salma NAIMI
PhD student - Mohamed 5 University-Rabat

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

[Giovanni Cantele]

Dear Salma,

hard to say without knowing which material and atomic species you're
dealing with. Generally speaking, if people expect a 5-6 eV U and you find
more than 3 times more, I would suspect that an error is somwhere in the
simulations.
You should certainly check whether you used appropriate calculation
parameters, e.g. BZ sampling, cutoff(s), and so on.

Giovanni
-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA 
ha scritto:

> Dear experts,
> I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use
> GGA+U, so I computed the U value by following the steps from the HP
> directory/example 02 for NiO (scf1 then scf2 then then hp) without
> including the magnetization because my material is not magnetic. My hubbard
> parameter was around 20 eV. While the used parameter for the same material
> in previous papers is around 5-6 eV ( Knowing that in previous papers they
> were extracting the U parameter from the litterature). The difference is
> big between their hubbard parameter and mine is that normal or did I do
> something wrong?
>
>
>
>
>
> ---
> Salma NAIMI
> PhD student - Mohamed 5 University-Rabat
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users