Available pseudopotentials - Revision history

Huebsch: /* Standard potentials */

2024-06-12T08:54:16Z

Standard potentials

← Older revision		Revision as of 08:54, 12 June 2024
Line 32:		Line 32:

	====Standard potentials====		====Standard potentials====
	Standard PAW potentials are appropriate for calculations that mainly involve occupied states, e.g., calculations within density-functional theory ''without'' computing optical properties.		:Standard PAW potentials are appropriate for calculations that mainly involve occupied states, e.g., calculations within density-functional theory ''without'' computing optical properties.
	:{\| class="wikitable sortable mw-collapsible mw-collapsed"		:{\| class="wikitable sortable mw-collapsible mw-collapsed"
	\| colspan="4" style="text-align:center"\| List of LDA potentials		\| colspan="4" style="text-align:center"\| List of LDA potentials

Huebsch: /* GW potentials */

2024-06-12T08:54:04Z

GW potentials

← Older revision		Revision as of 08:54, 12 June 2024
Line 814:		Line 814:

	====GW potentials====		====GW potentials====
	GW potentials are recommended for calculations involving unoccupied states, e.g., computing [[optical properties]] or using [[many-body perturbation theory]].		:GW potentials are recommended for calculations involving unoccupied states, e.g., computing [[optical properties]] or using [[many-body perturbation theory]].

	:{\| class="wikitable sortable mw-collapsible mw-collapsed"		:{\| class="wikitable sortable mw-collapsible mw-collapsed"

Huebsch: /* Available pseudopotential sets */

2024-06-12T08:53:17Z

Available pseudopotential sets

← Older revision		Revision as of 08:53, 12 June 2024
Line 14:		Line 14:

	The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy ({{TAG\|ENMAX}}).		The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy ({{TAG\|ENMAX}}).

			The '''bold-highlighted entries are the default recommendations''', but depending on the specific calculation, it might be preferable or necessary to [[Choosing pseudopotentials\|choose a different pseudopotential]].
	{{NB\|important\|Refer to the explanation of [[#Different variants specified by the suffix\|different variants]] to understand the suffix in the name of the potential.}}		{{NB\|important\|Refer to the explanation of [[#Different variants specified by the suffix\|different variants]] to understand the suffix in the name of the potential.}}
	===potpaw.64 (latest, recommended)===		===potpaw.64 (latest, recommended)===

Huebsch at 08:46, 12 June 2024

2024-06-12T08:46:09Z

← Older revision		Revision as of 08:46, 12 June 2024
Line 4:		Line 4:
	* Simple instructions to set up a {{FILE\|POTCAR}} file with the correct format: [[Prepare a POTCAR]].		* Simple instructions to set up a {{FILE\|POTCAR}} file with the correct format: [[Prepare a POTCAR]].

	* Guide on ~~checking~~ which pseudopotential flavor ~~is appropriate~~ for a specific calculation: [[Choosing pseudopotentials]].		* Guide on '''recommendations''' and checks to decide which pseudopotential flavor to use for a specific calculation: [[Choosing pseudopotentials]].

	==Available pseudopotential sets==		==Available pseudopotential sets==

Huebsch at 15:47, 11 June 2024

2024-06-11T15:47:59Z

← Older revision		Revision as of 15:47, 11 June 2024
Line 5,804:		Line 5,804:

	==References==		==References==

			[[Category:Pseudopotentials]][[Category:Calculation setup]][[Category:Input files]]

Huebsch: /* potpaw.64 (latest, recommended!) */

2024-06-11T15:46:20Z

potpaw.64 (latest, recommended!)

← Older revision		Revision as of 15:46, 11 June 2024
Line 15:		Line 15:
	The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy ({{TAG\|ENMAX}}).		The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy ({{TAG\|ENMAX}}).
	{{NB\|important\|Refer to the explanation of [[#Different variants specified by the suffix\|different variants]] to understand the suffix in the name of the potential.}}		{{NB\|important\|Refer to the explanation of [[#Different variants specified by the suffix\|different variants]] to understand the suffix in the name of the potential.}}
	===potpaw.64 (latest, recommended!)===		===potpaw.64 (latest, recommended)===

	Updated potentials with respect to the potpaw.54 set:		Updated potentials with respect to the potpaw.54 set:

Huebsch at 15:45, 11 June 2024

2024-06-11T15:45:55Z

← Older revision		Revision as of 15:45, 11 June 2024
Line 1:		Line 1:
	[[:Category:Pseudopotentials\|Pseudopotentials]] are stored in {{FILE\|POTCAR}} files and are available for all elements in the periodic table from the [https://www.vasp.at/sign_in/portal/ VASP Portal]. The [[available ~~potentials~~]] are mostly so-called PAW potentials that are based on the [[Projector-augmented-wave_formalism\|projector-augmented-wave (PAW) method]]{{cite\|bloechl:prb:94b}}. The PAW potentials have been created following the recipes discussed in Ref. {{cite\|kresse:prb:99}}. Cite Ref. {{cite\|bloechl:prb:94b}} and Ref. {{cite\|kresse:prb:99}} when using any PAW potential.		[[:Category:Pseudopotentials\|Pseudopotentials]] are stored in {{FILE\|POTCAR}} files and are available for all elements in the periodic table from the [https://www.vasp.at/sign_in/portal/ VASP Portal]. The [[available pseudopotentials]] are mostly so-called PAW potentials that are based on the [[Projector-augmented-wave_formalism\|projector-augmented-wave (PAW) method]]{{cite\|bloechl:prb:94b}}. The PAW potentials have been created following the recipes discussed in Ref. {{cite\|kresse:prb:99}}. Cite Ref. {{cite\|bloechl:prb:94b}} and Ref. {{cite\|kresse:prb:99}} when using any PAW potential.

			Also see:
			* Simple instructions to set up a {{FILE\|POTCAR}} file with the correct format: [[Prepare a POTCAR]].

			* Guide on checking which pseudopotential flavor is appropriate for a specific calculation: [[Choosing pseudopotentials]].

	==Available pseudopotential sets==		==Available pseudopotential sets==
Line 10:		Line 15:
	The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy ({{TAG\|ENMAX}}).		The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy ({{TAG\|ENMAX}}).
	{{NB\|important\|Refer to the explanation of [[#Different variants specified by the suffix\|different variants]] to understand the suffix in the name of the potential.}}		{{NB\|important\|Refer to the explanation of [[#Different variants specified by the suffix\|different variants]] to understand the suffix in the name of the potential.}}
	===potpaw.64 (latest)===		===potpaw.64 (latest, recommended!)===

	Updated potentials with respect to the potpaw.54 set:		Updated potentials with respect to the potpaw.54 set:

Huebsch: Huebsch moved page Construction:Available pseudopotentials to Available pseudopotentials without leaving a redirect

2024-06-11T15:34:27Z

Huebsch moved page Construction:Available pseudopotentials to Available pseudopotentials without leaving a redirect

← Older revision	Revision as of 15:34, 11 June 2024
(No difference)

Wolloch: /* Standard potentials */

2024-06-11T14:25:46Z

Standard potentials

Show changes

Wolloch: /* Different variants specified by the suffix */

2024-06-11T14:23:14Z

Different variants specified by the suffix

← Older revision		Revision as of 14:23, 11 June 2024
Line 5,766:		Line 5,766:
	==Different variants specified by the suffix==		==Different variants specified by the suffix==

	For most elements different variants of {{FILE\|POTCAR}} files exist for each element within a specific set (e.g. potpaw_PBE.64). The different {{FILE\|POTCAR}} vartiations are distinguished by their suffixes. Not all variants are available for every ~~elements~~ or in all pseudopotential sets.		For most elements different variants of {{FILE\|POTCAR}} files exist for each element within a specific set (e.g. potpaw_PBE.64). The different {{FILE\|POTCAR}} vartiations are distinguished by their suffixes. Not all variants are available for every element or in all pseudopotential sets.

	{\| class="wikitable"		{\| class="wikitable"