TITEL - Revision history

Wolloch: Wolloch moved page Construction:TITEL to TITEL

2024-06-12T14:15:09Z

Wolloch moved page Construction:TITEL to TITEL

← Older revision	Revision as of 14:15, 12 June 2024
(No difference)

Wolloch: /* Examples */

2024-06-12T14:14:39Z

Examples

← Older revision		Revision as of 14:14, 12 June 2024
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	*{{TAG\|TITEL}} = <code>PAW_GGA Ti_pv 07Sep2000</code> (Ti potential with the semicore <i>p</i> states added to the valence from the [[Available_pseudopotentials#Standard_potentials_4\|PW91 (2010) potential set]].		*{{TAG\|TITEL}} = <code>PAW_GGA Ti_pv 07Sep2000</code> (Ti potential with the semicore <i>p</i> states added to the valence from the [[Available_pseudopotentials#Standard_potentials_4\|PW91 (2010) potential set]].
	*{{TAG\|TITEL}} = <code>US Ti</code> (Ti potential with the semicore <i>p</i> states added to the valence from the [[Available_pseudopotentials#Ultrasoft_pseudopotentials_for_LDA_and_PW91_(2002)\|PW91 USPP (2002) potential set]]. For this very old pseudopotential, no information on functional, valency, or creation date is available.		*{{TAG\|TITEL}} = <code>US Ti</code> (Ti potential with the semicore <i>p</i> states added to the valence from the [[Available_pseudopotentials#Ultrasoft_pseudopotentials_for_LDA_and_PW91_(2002)\|PW91 USPP (2002) potential set]]. For this very old pseudopotential, no information on functional, valency, or creation date is available.


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

Wolloch: /* Related tags and articles */

2024-06-12T13:22:29Z

Wolloch: Created page with "{{TAGDEF|TITEL|[string]}} Definition: The {{TAG|TITEL}}Note that "Titel" is the German translation of the English word "title" tag specifies the title of a specific {{FILE|POTCAR}} file. It is also the first line of any {{FILE|POTCAR}} file. It is not possible nor necessary to set this tag in the {{FILE|INCAR}} file. ----- The {{FILE|POTCAR}} tag {{TAG|TITEL}} is a string composed of: * the type of pseudopotential (either PAW for the projector-augmented-wav..."

2024-06-12T13:05:29Z

Created page with "{{TAGDEF|TITEL|[string]}} Definition: The {{TAG|TITEL}}<ref>Note that "Titel" is the German translation of the English word "title"</ref> tag specifies the title of a specific {{FILE|POTCAR}} file. It is also the first line of any {{FILE|POTCAR}} file. It is not possible nor necessary to set this tag in the {{FILE|INCAR}} file. ----- The {{FILE|POTCAR}} tag {{TAG|TITEL}} is a string composed of: * the type of pseudopotential (either PAW for the projector-augmented-wav..."

New page

{{TAGDEF|TITEL|[string]}}

Definition: The {{TAG|TITEL}}<ref>Note that "Titel" is the German translation of the English word "title"</ref> tag specifies the title of a specific {{FILE|POTCAR}} file. It is also the first line of any {{FILE|POTCAR}} file. It is not possible nor necessary to set this tag in the {{FILE|INCAR}} file.
-----
The {{FILE|POTCAR}} tag {{TAG|TITEL}} is a string composed of:
* the type of pseudopotential (either PAW for the [[projector-augmented-wave formalism]] or US for [[Available_pseudopotentials#Ultrasoft_pseudopotentials_for_LDA_and_PW91_(2002)|ultrasoft pseudopotentials]],
* information about the [[exchange-correlation functional]] (GGA for PW91, PBE for PBE, missing for LDA),
* the element symbol,
* a [[Available_pseudopotentials#Different_variants_specified_by_the_suffix|suffix]] specifying the type of potential.
* the date of the [[pseudopotential]] creation.

In very early [[pseudopotentials]] releases, not all of this information is necessarily present.

==Examples==
*{{TAG|TITEL}} = <code>PAW Ti_sv 26Sep2005</code> (Ti potential with the semicore s and p states added to the valence from the [[Available_pseudopotentials#Standard_potentials|potpaw_LDA.64 potential set]].
*{{TAG|TITEL}} = <code>PAW_PBE Ti_sv_GW 05Dec2013</code> (Ti potential for [[GW]] calculations with the semicore s and p states added to the valence from the [[Available_pseudopotentials#GW_potentials|potpaw_PBE.64 potential set]]
*{{TAG|TITEL}} = <code>PAW_GGA Ti_pv 07Sep2000</code> (Ti potential with the semicore p states added to the valence from the [[Available_pseudopotentials#Standard_potentials_4|PW91 (2010) potential set]].
*{{TAG|TITEL}} = <code>US Ti</code> (Ti potential with the semicore p states added to the valence from the [[Available_pseudopotentials#Ultrasoft_pseudopotentials_for_LDA_and_PW91_(2002)|PW91 USPP (2002) potential set]]. For this very old pseudopotential, no information on functional, valency, or creation date is available.

== Related tags and articles ==
{{FILE|POTCAR}}, [[pseudopotentials]],[[available pseudopotentials]]

[[Category:Exchange-correlation functionals]][[Category:POTCAR tag]]

==References==

← Older revision		Revision as of 13:22, 12 June 2024
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	== Related tags and articles ==		== Related tags and articles ==
	{{FILE\|POTCAR}}, [[pseudopotentials]],[[available pseudopotentials]]		{{FILE\|POTCAR}}, [[pseudopotentials]], [[available pseudopotentials]]

	[[Category:Exchange-correlation functionals]][[Category:POTCAR tag]]		[[Category:Exchange-correlation functionals]][[Category:POTCAR tag]]

	==References==		==References==