POMASS - Revision history

Huebsch at 11:48, 17 October 2024

2024-10-17T11:48:25Z

← Older revision		Revision as of 11:48, 17 October 2024
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	{{TAGDEF\|POMASS\|[real array]\|values read from {{TAG\|POTCAR}}}}		{{TAGDEF\|POMASS\|[real array]\|values read from {{TAG\|POTCAR}}}}

	Description: ~~{{TAG\|POMASS}} describes~~ the ~~mass of each atomic sphere~~ in atomic units.		Description: Array of masses of the atoms in atomic units.

	----		----

	~~{{TAG\|ZVAL}} and~~ {{TAG\|POMASS}} ~~determine the valency and~~ the atomic mass of each atomic species. For standard calculations this tag should be omitted since the atomic masses for each species are read from the {{TAG\|POTCAR}} file (they are also called ''POMASS'' there). However if one needs to change the atomic mass of some species, e.g. the mass of Hydrogen atoms in molecular dynamics calculations, the atomic masses of all species need to be set with this tag in the order they appear on the {{TAG\|POTCAR}} file. After setting {{TAG\|POMASS}} to different values in the {{TAG\|INCAR}} file than on the {{TAG\|POTCAR}} file following message will occur on stdout when running VASP, informing the user that the mass has changed:		{{TAG\|POMASS}} determines the atomic mass of each atomic species. For standard calculations this tag should be omitted since the atomic masses for each species are read from the {{TAG\|POTCAR}} file (they are also called {{TAG\|POMASS}} there). However if one needs to change the atomic mass of some species, e.g., the mass of Hydrogen atoms in [[molecular dynamics]] calculations, the atomic masses of all species need to be set with this tag in the order they appear on the {{TAG\|POTCAR}} file. After setting {{TAG\|POMASS}} to different values in the {{TAG\|INCAR}} file than on the {{TAG\|POTCAR}} file the following message will occur on stdout when running VASP, informing the user that the mass has changed:

	<code>		<code>
Line 13:		Line 13:
	If any incompatibilities exist, e.g. the number of entries doesn't agree with that on the {{TAG\|POTCAR}}, VASP will stop.		If any incompatibilities exist, e.g. the number of entries doesn't agree with that on the {{TAG\|POTCAR}}, VASP will stop.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and sections ==
	{{TAG\|ZVAL}}		{{TAG\|ZVAL}}

	{{sc\|POMASS\|Examples\|Examples that use this tag}}		{{sc\|POMASS\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:POTCAR tag]][[Category:~~Electronic minimization]][[Category:Projector-augmented-wave method~~]]
			[[Category:INCAR tag]][[Category:POTCAR tag]][[Category:Pseudopotentials]]

Karsai at 10:37, 18 August 2023

2023-08-18T10:37:45Z

← Older revision		Revision as of 10:37, 18 August 2023
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	----		----

	{{TAG\|ZVAL}} and {{TAG\|POMASS}} determine the valency and the atomic mass of each atomic species. For standard calculations this tag should be omitted since the atomic masses for each species are read from the {{TAG\|POTCAR}} file (they are also called ''POMASS'' there). However if one needs to change the atomic mass of some species, e.g. the mass of Hydrogen atoms in molecular dynamics calculations, the atomic masses of all species need to be set with this tag in the order they appear on the {{TAG\|POTCAR}} file. After setting {{TAG\|POMASS}} to different values in the {{TAG\|INCAR}} file than on the {{TAG\|POTCAR}} file following message will occur on stdout when running VASP:		{{TAG\|ZVAL}} and {{TAG\|POMASS}} determine the valency and the atomic mass of each atomic species. For standard calculations this tag should be omitted since the atomic masses for each species are read from the {{TAG\|POTCAR}} file (they are also called ''POMASS'' there). However if one needs to change the atomic mass of some species, e.g. the mass of Hydrogen atoms in molecular dynamics calculations, the atomic masses of all species need to be set with this tag in the order they appear on the {{TAG\|POTCAR}} file. After setting {{TAG\|POMASS}} to different values in the {{TAG\|INCAR}} file than on the {{TAG\|POTCAR}} file following message will occur on stdout when running VASP, informing the user that the mass has changed:

	<code>		<code>

Karsai at 10:36, 18 August 2023

2023-08-18T10:36:29Z

← Older revision		Revision as of 10:36, 18 August 2023
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	----		----

	{{TAG\|ZVAL}} and {{TAG\|POMASS}} determine the valency and the atomic mass of each atomic species. It should be omitted ~~usually~~ since the ~~values~~ are read from the {{TAG\|POTCAR}} file. If incompatibilities exist, VASP will stop.		{{TAG\|ZVAL}} and {{TAG\|POMASS}} determine the valency and the atomic mass of each atomic species. For standard calculations this tag should be omitted since the atomic masses for each species are read from the {{TAG\|POTCAR}} file (they are also called ''POMASS'' there). However if one needs to change the atomic mass of some species, e.g. the mass of Hydrogen atoms in molecular dynamics calculations, the atomic masses of all species need to be set with this tag in the order they appear on the {{TAG\|POTCAR}} file. After setting {{TAG\|POMASS}} to different values in the {{TAG\|INCAR}} file than on the {{TAG\|POTCAR}} file following message will occur on stdout when running VASP:

			<code>
			WARNING: mass on POTCAR and INCAR are incompatible.
			</code>

			If any incompatibilities exist, e.g. the number of entries doesn't agree with that on the {{TAG\|POTCAR}}, VASP will stop.

	== Related Tags and Sections ==		== Related Tags and Sections ==

Karsai at 11:42, 6 May 2022

2022-05-06T11:42:24Z

← Older revision		Revision as of 11:42, 6 May 2022
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	{{TAGDEF\|POMASS\|[real]\|values read from {{TAG\|POTCAR}}}}		{{TAGDEF\|POMASS\|[real array]\|values read from {{TAG\|POTCAR}}}}

	Description: {{TAG\|POMASS}} describes the mass of each atomic sphere in atomic units.		Description: {{TAG\|POMASS}} describes the mass of each atomic sphere in atomic units.

Huebsch at 15:29, 6 April 2022

2022-04-06T15:29:30Z

← Older revision		Revision as of 15:29, 6 April 2022
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	----		----

	{{TAG\|ZVAL}} and {{TAG\|POMASS}} determine the valency and the atomic mass of each atomic species~~, and~~ should be omitted usually since the values are read from the {{TAG\|POTCAR}} file. If incompatibilities exist, VASP will stop.		{{TAG\|ZVAL}} and {{TAG\|POMASS}} determine the valency and the atomic mass of each atomic species. It should be omitted usually since the values are read from the {{TAG\|POTCAR}} file. If incompatibilities exist, VASP will stop.

	== Related Tags and Sections ==		== Related Tags and Sections ==
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	----		----

	[[Category:INCAR]][[Category:Electronic ~~Minimization~~]][[Category:~~PAW~~]]		[[Category:INCAR tag]][[Category:POTCAR tag]][[Category:Electronic minimization]][[Category:Projector-augmented-wave method]]

Karsai at 10:41, 19 April 2019

2019-04-19T10:41:21Z

← Older revision		Revision as of 10:41, 19 April 2019
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	{{sc\|POMASS\|Examples\|Examples that use this tag}}		{{sc\|POMASS\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]

Karsai at 11:16, 7 March 2019

2019-03-07T11:16:04Z

← Older revision		Revision as of 11:16, 7 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:PAW]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]

Karsai at 17:43, 3 March 2019

2019-03-03T17:43:01Z

← Older revision		Revision as of 17:43, 3 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]][[Category:PAW]]

Karsai at 14:20, 7 February 2018

2018-02-07T14:20:20Z

← Older revision		Revision as of 14:20, 7 February 2018
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	{{TAGDEF\|POMASS\|[real]\|values read from {{TAG\|POTCAR}}}}}		{{TAGDEF\|POMASS\|[real]\|values read from {{TAG\|POTCAR}}}}

	Description: {{TAG\|POMASS}} describes the mass of each atomic sphere in atomic units.		Description: {{TAG\|POMASS}} describes the mass of each atomic sphere in atomic units.

Karsai at 12:58, 20 March 2017

2017-03-20T12:58:57Z

← Older revision		Revision as of 12:58, 20 March 2017
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	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|ZVAL}}		{{TAG\|ZVAL}}

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

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