[QE-users] [SPAM] phonon mode irreducible representations

2023-07-07 Thread 526587466--- via users 
Dear Developers,

How to get the phonon mode irreducible representations in the phonon 
calculations (such as by QE 7.1 or 7.2)?   Such as the Fig.3 of the paper [J. 
Appl. Phys. 115, 193907 (2014)].

Thanks. 

Roc

HTU 
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Re: [QE-users] R: Question on local atomic charge

2023-07-07 Thread Mpayami via users 

Dear Pietro Hello.
Thank you very much for your reply and detailed explanation.

Mahmoud


From: Pietro Davide Delugas (pdelu...@sissa.it)
Date: 16/04/1402 10:51
To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum 
(users@lists.quantum-espresso.org)
Subject: [QE-users] R: Question on local atomic charge

Hello
The local magnetic moments are used in the program for the implementation of 
the magnetic constraints. So they are defined to avoid overlaps and maximize 
coverage. Their usage for the constraints needs some caution. Still, it's 
quicker than other methods and easier to implement.
For what concerns the information, I agree that it is mostly qualitative. I 
think it may be helpful for quick inspection and recognition of the ground 
state magnetic pattern you have obtained. More rigorous evaluation of local 
magnetic moments, which are unfeasible during the SCF calculation, can be done 
during post-processing.
Pietro

Da: users  per conto di Mpayami via 
users 
Inviato: venerdì 7 luglio 2023 01:45
A: Quantum ESPRESSO users Forum 
Oggetto:Re: [QE-users] Question on local atomic charge
 

With a small modification in the formula, I got better results that was 
consistent with what I was looking for.
However, I am now convinced that the information in its present form is quite 
useful.

Mahmoud

- Original Message -
From: Mpayami (mpay...@aeoi.org.ir)
Date: 14/04/1402 06:27
To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum 
(users@lists.quantum-espresso.org)
Subject: Re: [QE-users] Question on local atomic charge


In the routine "make_makepointlists.f90" it is explained how "r_m" (i.e. R0 in 
my post) is determined automatically.
Is it possible to change it to say vd_Waals radius for an atom?

Bests,
Mahmoud

- Original Message -
From: Mpayami via users (users@lists.quantum-espresso.org)
Date: 13/04/1402 22:22
To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org)
Subject: [QE-users] Question on local atomic charge


Hi All.

I noticed that the calculated electronic charges on atoms which is done by 
CALLing "get_locals.f90" in "report_mag.f90" in an SCF cycle are somewhat 
different from
the values obtained when running "projwfc".
The origin of this difference maybe in taking (?) different "atomic radius", 
R0, in the two methods over which the charge integration is done; or
using low-density k-mesh and lower values of "nbnd" in SCF calculation.
If the latter is true, then how can one benefit the information provided by 
"report_mag.f90" ?
Any comments is highly appreciated.

Best regards,

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


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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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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
___
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users mailing list users@lists.quantum-espresso.org
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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
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[QE-users] R: Question on local atomic charge

2023-07-07 Thread Pietro Davide Delugas 
Hello

The local magnetic moments are used in the program for the implementation of 
the magnetic constraints. So they are defined to avoid overlaps and maximize 
coverage. Their usage for the constraints needs some caution. Still, it's 
quicker than other methods and easier to implement.

For what concerns the information, I agree that it is mostly qualitative. I 
think it may be helpful for quick inspection and recognition of the ground 
state magnetic pattern you have obtained. More rigorous evaluation of local 
magnetic moments, which are unfeasible during the SCF calculation, can be done 
during post-processing.
Pietro

Da: users  per conto di Mpayami via 
users 
Inviato: venerdì 7 luglio 2023 01:45
A: Quantum ESPRESSO users Forum 
Oggetto: Re: [QE-users] Question on local atomic charge

With a small modification in the formula, I got better results that was 
consistent with what I was looking for.
However, I am now convinced that the information in its present form is quite 
useful.

Mahmoud


- Original Message -

From: Mpayami (mpay...@aeoi.org.ir)
Date: 14/04/1402 06:27
To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO 
users Forum 
(users@lists.quantum-espresso.org)
Subject: Re: [QE-users] Question on local atomic charge

In the routine "make_makepointlists.f90" it is explained how "r_m" (i.e. R0 in 
my post) is determined automatically.
Is it possible to change it to say vd_Waals radius for an atom?

Bests,
Mahmoud


- Original Message -

From: Mpayami via users 
(users@lists.quantum-espresso.org)
Date: 13/04/1402 22:22
To: Quantum ESPRESSO users Forum 
(users@lists.quantum-espresso.org)
Subject: [QE-users] Question on local atomic charge

Hi All.

I noticed that the calculated electronic charges on atoms which is done by 
CALLing "get_locals.f90" in "report_mag.f90" in an SCF cycle are somewhat 
different from
the values obtained when running "projwfc".
The origin of this difference maybe in taking (?) different "atomic radius", 
R0, in the two methods over which the charge integration is done; or
using low-density k-mesh and lower values of "nbnd" in SCF calculation.
If the latter is true, then how can one benefit the information provided by 
"report_mag.f90" ?
Any comments is highly appreciated.

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
___
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