IFC ASR - Revision history

Singraber at 08:08, 24 October 2025

2025-10-24T08:08:12Z

← Older revision		Revision as of 08:08, 24 October 2025
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	In such cases, the phonons obtained from the [[Computing_the_phonon_dispersion_and_DOS\|Fourier interpolation of the IFC matrix]] can become imaginary.		In such cases, the phonons obtained from the [[Computing_the_phonon_dispersion_and_DOS\|Fourier interpolation of the IFC matrix]] can become imaginary.

	By setting {{~~TAGO~~\|IFC_ASR\|0\|op=>}}, the ASR is explicitly enforced on the IFC matrix via an iterative scheme.		By setting {{TAG\|IFC_ASR\|0\|op=>}}, the ASR is explicitly enforced on the IFC matrix via an iterative scheme.
	The number of iterations is also given by {{TAG\|IFC_ASR}}.		The number of iterations is also given by {{TAG\|IFC_ASR}}.
	{{NB\|mind\|{{~~TAGO~~\|IFC_ASR\|-2}} has a special meaning. Usually, the IFC matrix is forced to be symmetric. However, if {{~~TAGO~~\|IFC_ASR\|-2}}, then the IFC matrix is neither forced to be symmetric nor is the ASR applied. We do not recommend to use this setting.}}		{{NB\|mind\|{{TAG\|IFC_ASR\|-2}} has a special meaning. Usually, the IFC matrix is forced to be symmetric. However, if {{TAG\|IFC_ASR\|-2}}, then the IFC matrix is neither forced to be symmetric nor is the ASR applied. We do not recommend to use this setting.}}

	==Related tags and articles==		==Related tags and articles==

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2025-01-17T14:29:24Z

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← Older revision		Revision as of 14:29, 17 January 2025
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	Description: If positive, enforces the acoustic sum rule on the interatomic force constants during an electron-phonon calculation.		Description: If positive, enforces the acoustic sum rule on the interatomic force constants during an electron-phonon calculation.
			{{Available\|6.5.0}}

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Mani: Add related info and categories

2024-12-19T15:41:51Z

Add related info and categories

← Older revision		Revision as of 15:41, 19 December 2024
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	The number of iterations is also given by {{TAG\|IFC_ASR}}.		The number of iterations is also given by {{TAG\|IFC_ASR}}.
	{{NB\|mind\|{{TAGO\|IFC_ASR\|-2}} has a special meaning. Usually, the IFC matrix is forced to be symmetric. However, if {{TAGO\|IFC_ASR\|-2}}, then the IFC matrix is neither forced to be symmetric nor is the ASR applied. We do not recommend to use this setting.}}		{{NB\|mind\|{{TAGO\|IFC_ASR\|-2}} has a special meaning. Usually, the IFC matrix is forced to be symmetric. However, if {{TAGO\|IFC_ASR\|-2}}, then the IFC matrix is neither forced to be symmetric nor is the ASR applied. We do not recommend to use this setting.}}

			==Related tags and articles==
			* {{TAG\|ELPH_RUN}}
			* {{TAG\|ELPH_IGNORE_IMAG_PHONONS}}

			[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]

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2024-12-18T14:28:37Z

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← Older revision		Revision as of 14:28, 18 December 2024
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	~~{{elph_release}}~~
	{{DISPLAYTITLE:IFC_ASR}}		{{DISPLAYTITLE:IFC_ASR}}
	{{TAGDEF\|IFC_ASR\|[integer]\|1}}		{{TAGDEF\|IFC_ASR\|[integer]\|1}}

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2024-10-18T09:23:18Z

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{{elph_release}}
{{DISPLAYTITLE:IFC_ASR}}
{{TAGDEF|IFC_ASR|[integer]|1}}

Description: If positive, enforces the acoustic sum rule on the interatomic force constants during an electron-phonon calculation.

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The matrix of interatomic force constants (IFC) should obey the so-called acoustic sum rule (ASR).
However, due to numerical inaccuracies, it is possible that the ASR is slightly broken in practice.
In such cases, the phonons obtained from the [[Computing_the_phonon_dispersion_and_DOS|Fourier interpolation of the IFC matrix]] can become imaginary.

By setting {{TAGO|IFC_ASR|0|op=>}}, the ASR is explicitly enforced on the IFC matrix via an iterative scheme.
The number of iterations is also given by {{TAG|IFC_ASR}}.
{{NB|mind|{{TAGO|IFC_ASR|-2}} has a special meaning. Usually, the IFC matrix is forced to be symmetric. However, if {{TAGO|IFC_ASR|-2}}, then the IFC matrix is neither forced to be symmetric nor is the ASR applied. We do not recommend to use this setting.}}