TITEL: Difference between revisions
(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...") |
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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== | ||
Revision as of 13:22, 12 June 2024
TITEL = [string]
Definition: The TITEL[1] tag specifies the title of a specific POTCAR file. It is also the first line of any POTCAR file. It is not possible nor necessary to set this tag in the INCAR file.
The POTCAR tag TITEL is a string composed of:
- the type of pseudopotential (either PAW for the projector-augmented-wave formalism or US for ultrasoft pseudopotentials,
- information about the exchange-correlation functional (GGA for PW91, PBE for PBE, missing for LDA),
- the element symbol,
- a 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
- TITEL =
PAW Ti_sv 26Sep2005(Ti potential with the semicore s and p states added to the valence from the potpaw_LDA.64 potential set. - TITEL =
PAW_PBE Ti_sv_GW 05Dec2013(Ti potential for GW calculations with the semicore s and p states added to the valence from the potpaw_PBE.64 potential set - TITEL =
PAW_GGA Ti_pv 07Sep2000(Ti potential with the semicore p states added to the valence from the PW91 (2010) potential set. - TITEL =
US Ti(Ti potential with the semicore p states added to the valence from the PW91 USPP (2002) potential set. For this very old pseudopotential, no information on functional, valency, or creation date is available.
Related tags and articles
POTCAR, pseudopotentials, available pseudopotentials
References
- ↑ Note that "Titel" is the German translation of the English word "title"