IWAVPR - Revision history

Kresse: Major update to explain that IWAVPR < 10 is depreciated. Also defaults have been corrected

2025-02-14T10:56:42Z

Major update to explain that IWAVPR < 10 is depreciated. Also defaults have been corrected

← Older revision		Revision as of 10:56, 14 February 2025
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	{{TAGDEF\|IWAVPR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13}}		{{TAGDEF\|IWAVPR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13}}
	{{DEF\|IWAVPR\|2\|if {{TAG\|IBRION}}{{=}}0 (MD) and ~~1,2~~ (relaxation)\|0\|else (static calculation)}}		{{DEF\|IWAVPR\|12\|if {{TAG\|IBRION}}{{=}}0 (MD) and 11 (relaxation, on-the-fly machine learning MD)\|0\|else (static calculation)}}

	Description: {{TAG\|IWAVPR}} determines how orbitals and/or charge densities		Description: {{TAG\|IWAVPR}} determines how orbitals and/or charge densities
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	----		----

	~~Usually~~ the file {{TAG\|TMPCAR}} is used to store old orbitals~~, which~~		For {{TAG\|IWAVPR}}<10, the file {{TAG\|TMPCAR}} is used to store old orbitals that
	are required for the prediction.If {{TAG\|IWAVPR}} ~~is larger than~~ 10, the prediction is		are required for the prediction. This setting is depreciated, and not supported by the MPI version.
	~~done~~ without an external file {{TAG\|TMPCAR}} (i.e. all required arrays		The recommended settings are {{TAG\|IWAVPR}}>10. In this case, the prediction is
	are stored in the main memory~~, this option works from version VASP.4.1~~).		performed without an external file {{TAG\|TMPCAR}} (i.e. all required arrays
	~~If {{TAG\|IWAVPR}} is set to 10, the reader will set it to the~~		are stored in the main memory).
	~~following default values:~~

	*{{TAG\|IWAVPR}}~~=12 if~~ {{TAG\|~~IBRION~~}}=0 ~~(MD)~~		The following options are available for {{TAG\|IWAVPR}}:
	*{{TAG\|IWAVPR}}=11 if {{TAG\|IBRION}}=1,2 (~~relaxation~~)		*{{TAG\|IWAVPR}}=0 no extrapolation, usually not preferable for first-principles molecular dynamics simulations or relaxations of the ions into the groundstate.
			*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities (eq. (9.8) in thesis G. Kresse). This switch is convenient for geometry optimizations (ionic relaxation and volume/cell shape with the conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2,3 etc.)
			*{{TAG\|IWAVPR}}=2\|12 A second-order extrapolation for the orbitals and the charge density (eq. (9.9) in thesis G. Kresse) is performed. This results in superior performance for first-principles molecular-dynamics simulations. It might cause instabilities during on-the-fly learning, so the default is 11 in this case.

	~~The following options are available for {{TAG\|IWAVPR}}:~~
	*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.
	*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). This results in superior performance for ab-initio MD-runs.
	<!--However, the following warning may occur: <code>Information: wavefunction orthogonal band xxx..</code>. This is a sign of band crossing and -->		<!--However, the following warning may occur: <code>Information: wavefunction orthogonal band xxx..</code>. This is a sign of band crossing and -->
	*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.		*{{TAG\|IWAVPR}}=3\|13 In this case a second-order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.
	:Mind: We don't encourage this setting.		:Mind: We don't encourage this setting.

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

Wolloch at 09:51, 19 April 2024

2024-04-19T09:51:08Z

← Older revision		Revision as of 09:51, 19 April 2024
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	*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.		*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.
	*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)		*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). ~~A must~~ for ab-initio MD-runs.		*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). This results in superior performance for ab-initio MD-runs.
			<!--However, the following warning may occur: <code>Information: wavefunction orthogonal band xxx..</code>. This is a sign of band crossing and -->
	*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.		*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.
	:Mind: We don't encourage this setting.		:Mind: We don't encourage this setting.

Singraber at 13:49, 21 March 2024

2024-03-21T13:49:58Z

← Older revision		Revision as of 13:49, 21 March 2024
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	*{{TAG\|IWAVPR}}=12 if {{TAG\|IBRION}}=0 (MD)		*{{TAG\|IWAVPR}}=12 if {{TAG\|IBRION}}=0 (MD)
	*{{TAG\|IWAVPR}}=11 if {{TAG\|IBRION}}=1,2 (relaxation)		*{{TAG\|IWAVPR}}=11 if {{TAG\|IBRION}}=1,2 (relaxation)


	The following options are available for {{TAG\|IWAVPR}}:		The following options are available for {{TAG\|IWAVPR}}:
	*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.		*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.
	*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation		*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). A must for ab-initio MD-runs.		*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). A must for ab-initio MD-runs.
	*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.		*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.

Vaspmaster at 20:40, 13 January 2024

2024-01-13T20:40:23Z

← Older revision		Revision as of 20:40, 13 January 2024
Line 23:		Line 23:
	and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)		and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). A must for ab-initio MD-runs.		*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). A must for ab-initio MD-runs.
	*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done.		*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.
	This is ~~obviously~~ a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.		:Mind: We don't encourage this setting.

	Mind: We don't encourage this setting.

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

Ftran at 08:27, 20 October 2023

2023-10-20T08:27:41Z

← Older revision		Revision as of 08:27, 20 October 2023
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	{{sc\|IWAVPR\|Examples\|Examples that use this tag}}		{{sc\|IWAVPR\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]]		[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]]

Huebsch at 08:05, 7 April 2022

2022-04-07T08:05:36Z

← Older revision		Revision as of 08:05, 7 April 2022
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	Mind: We don't encourage this setting.		Mind: We don't encourage this setting.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|IBRION}}		{{TAG\|IBRION}}

Line 35:		Line 35:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:~~Structural Optimization~~]][[Category:Molecular ~~Dynamics]][[Category:Ionic Minimization Methods~~]]		[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]]

Karsai at 18:38, 7 March 2019

2019-03-07T18:38:19Z

← Older revision		Revision as of 18:38, 7 March 2019
Line 35:		Line 35:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]		[[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]

Karsai at 14:36, 22 February 2019

2019-02-22T14:36:07Z

← Older revision		Revision as of 14:36, 22 February 2019
Line 35:		Line 35:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Molecular Dynamics]]		[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]

Karsai at 17:17, 15 February 2019

2019-02-15T17:17:38Z

← Older revision		Revision as of 17:17, 15 February 2019
Line 35:		Line 35:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Dynamics]]		[[Category:INCAR]][[Category:Molecular Dynamics]]

Karsai at 10:02, 20 March 2017

2017-03-20T10:02:03Z

← Older revision		Revision as of 10:02, 20 March 2017
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	{{TAG\|IBRION}}		{{TAG\|IBRION}}

			{{sc\|IWAVPR\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Dynamics]]		[[Category:INCAR]][[Category:Dynamics]]

← Older revision		Revision as of 10:56, 14 February 2025
Line 1:		Line 1:
	{{TAGDEF\|IWAVPR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13}}		{{TAGDEF\|IWAVPR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13}}
	{{DEF\|IWAVPR\|2\|if {{TAG\|IBRION}}{{=}}0 (MD) and ~~1,2~~ (relaxation)\|0\|else (static calculation)}}		{{DEF\|IWAVPR\|12\|if {{TAG\|IBRION}}{{=}}0 (MD) and 11 (relaxation, on-the-fly machine learning MD)\|0\|else (static calculation)}}

	Description: {{TAG\|IWAVPR}} determines how orbitals and/or charge densities		Description: {{TAG\|IWAVPR}} determines how orbitals and/or charge densities
Line 7:		Line 7:
	----		----

	~~Usually~~ the file {{TAG\|TMPCAR}} is used to store old orbitals~~, which~~		For {{TAG\|IWAVPR}}<10, the file {{TAG\|TMPCAR}} is used to store old orbitals that
	are required for the prediction.If {{TAG\|IWAVPR}} ~~is larger than~~ 10, the prediction is		are required for the prediction. This setting is depreciated, and not supported by the MPI version.
	~~done~~ without an external file {{TAG\|TMPCAR}} (i.e. all required arrays		The recommended settings are {{TAG\|IWAVPR}}>10. In this case, the prediction is
	are stored in the main memory~~, this option works from version VASP.4.1~~).		performed without an external file {{TAG\|TMPCAR}} (i.e. all required arrays
	~~If {{TAG\|IWAVPR}} is set to 10, the reader will set it to the~~		are stored in the main memory).
	~~following default values:~~

	*{{TAG\|IWAVPR}}~~=12 if~~ {{TAG\|~~IBRION~~}}=0 ~~(MD)~~		The following options are available for {{TAG\|IWAVPR}}:
	*{{TAG\|IWAVPR}}=11 if {{TAG\|IBRION}}=1,2 (~~relaxation~~)		*{{TAG\|IWAVPR}}=0 no extrapolation, usually not preferable for first-principles molecular dynamics simulations or relaxations of the ions into the groundstate.
			*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities (eq. (9.8) in thesis G. Kresse). This switch is convenient for geometry optimizations (ionic relaxation and volume/cell shape with the conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2,3 etc.)
			*{{TAG\|IWAVPR}}=2\|12 A second-order extrapolation for the orbitals and the charge density (eq. (9.9) in thesis G. Kresse) is performed. This results in superior performance for first-principles molecular-dynamics simulations. It might cause instabilities during on-the-fly learning, so the default is 11 in this case.

	~~The following options are available for {{TAG\|IWAVPR}}:~~
	*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.
	*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). This results in superior performance for ab-initio MD-runs.
	<!--However, the following warning may occur: <code>Information: wavefunction orthogonal band xxx..</code>. This is a sign of band crossing and -->		<!--However, the following warning may occur: <code>Information: wavefunction orthogonal band xxx..</code>. This is a sign of band crossing and -->
	*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.		*{{TAG\|IWAVPR}}=3\|13 In this case a second-order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.
	:Mind: We don't encourage this setting.		:Mind: We don't encourage this setting.

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

← Older revision		Revision as of 09:51, 19 April 2024
Line 20:		Line 20:
	*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.		*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.
	*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)		*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). ~~A must~~ for ab-initio MD-runs.		*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). This results in superior performance for ab-initio MD-runs.
			<!--However, the following warning may occur: <code>Information: wavefunction orthogonal band xxx..</code>. This is a sign of band crossing and -->
	*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.		*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.
	:Mind: We don't encourage this setting.		:Mind: We don't encourage this setting.

← Older revision		Revision as of 13:49, 21 March 2024
Line 16:		Line 16:
	*{{TAG\|IWAVPR}}=12 if {{TAG\|IBRION}}=0 (MD)		*{{TAG\|IWAVPR}}=12 if {{TAG\|IBRION}}=0 (MD)
	*{{TAG\|IWAVPR}}=11 if {{TAG\|IBRION}}=1,2 (relaxation)		*{{TAG\|IWAVPR}}=11 if {{TAG\|IBRION}}=1,2 (relaxation)


	The following options are available for {{TAG\|IWAVPR}}:		The following options are available for {{TAG\|IWAVPR}}:
	*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.		*{{TAG\|IWAVPR}}=0 no extrapolation, usually less preferable if you want to do an ab initio MD or a relaxation of the ions into the instantaneous groundstate.
	*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation		*{{TAG\|IWAVPR}}=1\|11 Simple extrapolation of the charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic relaxation and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	and volume/cell shape with conjugate gradient or Quasi-Newton methods, i.e. {{TAG\|IBRION}}=1,2)
	*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). A must for ab-initio MD-runs.		*{{TAG\|IWAVPR}}=2\|12 A second order extrapolation for the orbitals and the charge density is done (eq. (9.9) in thesis G. Kresse). A must for ab-initio MD-runs.
	*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.		*{{TAG\|IWAVPR}}=3\|13 In this case a second order extrapolation for the orbitals, and a simple extrapolation of the charge density using atomic charge densities is done. This is a mixture between {{TAG\|IWAVPR}}=1 and 2, however, it is usually worse than {{TAG\|IWAVPR}}=2.