Available PAW potentials - Revision history

Huebsch: Major rewrite to split this gigantic page into how-to pages and overview pages. Basically we (Michael and Marie-Therese) created a whole category pseudopotentials based on the information.

2024-06-11T15:38:38Z

Major rewrite to split this gigantic page into how-to pages and overview pages. Basically we (Michael and Marie-Therese) created a whole category pseudopotentials based on the information.

Show changes

Kresse at 15:58, 16 February 2024

2024-02-16T15:58:32Z

← Older revision		Revision as of 15:58, 16 February 2024
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	The following table lists the PAW potentials for VASP.		The following table lists the PAW potentials for VASP.

	'''Important Note''': If dimers with short bonds are present in the compound (O<sub>2</sub>, CO, N<sub>2</sub>, F<sub>2</sub>, P<sub>2</sub>, S<sub>2</sub>, Cl<sub>2</sub>), we recommend to use the _h potentials. Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h. Note that the listed default energy cutoffs might slightly change between different releases as noted above.		'''Important Note''': If dimers with short bonds are present in the compound (H<sub>2</sub>O, O<sub>2</sub>, CO, N<sub>2</sub>, F<sub>2</sub>, P<sub>2</sub>, S<sub>2</sub>, Cl<sub>2</sub>), we recommend to use the _h potentials. Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h. Note that the listed default energy cutoffs might slightly change between different releases as noted above.

	In version 5.4, W_sv has replaced the potential W_pv, and the At_d [[POTCAR]] file is no longer available because the potential leads to fairly large errors in the lattice constants.		In version 5.4, W_sv has replaced the potential W_pv, and the At_d [[POTCAR]] file is no longer available because the potential leads to fairly large errors in the lattice constants.

Tal at 11:40, 31 January 2022

2022-01-31T11:40:38Z

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	\|'''Yb_2''' \|\|'''113''' \|\|'''8'''		\|'''Yb_2''' \|\|'''113''' \|\|'''8'''
			\|-
			\|Yb_3
			\|188
			\|9
	\|-		\|-
	\|Lu \|\|256 \|\|25		\|Lu \|\|256 \|\|25

Huebsch at 02:38, 9 August 2021

2021-08-09T02:38:19Z

← Older revision		Revision as of 02:38, 9 August 2021
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	For some elements several PAW versions exist. The standard version has no extension. The extension _h implies that the potential is harder than the standard potential and hence requires a greater energy cutoff. The extension _s means that the potential is softer than the standard version. The extensions _pv and _sv imply that the <math>p</math> and <math>s</math> semi-core states are treated as valence states (i.e. for V_pv the <math>3p</math> states are treated as valence states, and for V_sv the <math>3s</math> and <math>3p</math> states are treated as valence states). PAW files with an extension _d, treat the <math>d</math> semi core states as valence states (for Ga_d the <math>3d</math> states are treated as valence states).		For some elements several PAW versions exist. The standard version has no extension. The extension _h implies that the potential is harder than the standard potential and hence requires a greater energy cutoff. The extension _s means that the potential is softer than the standard version. The extensions _pv and _sv imply that the <math>p</math> and <math>s</math> semi-core states are treated as valence states (i.e. for V_pv the <math>3p</math> states are treated as valence states, and for V_sv the <math>3s</math> and <math>3p</math> states are treated as valence states). PAW files with an extension _d, treat the <math>d</math> semi core states as valence states (for Ga_d the <math>3d</math> states are treated as valence states).

	The valence configuration underlying each PAW potential can be inferred from the {{TAG\|ZVAL}} and the table below <code>Atomic configuration</code> in the [[POTCAR]] file. The table lists first the core states and then the valence states. Hence, the final rows those occupancies add up to {{TAG\|ZVAL}} comprise the valence configuration. Note that this can differ from the ground-state configuration in vacuum and that the rows are not ordered by energy. For instance, for Gd_3 strongly localized, semi-core f electrons are treated as core states despite being ~~high~~ in energy ~~compared to~~ other valence states.		The valence configuration underlying each PAW potential can be inferred from the {{TAG\|ZVAL}} tag and the table written below <code>Atomic configuration</code> in the [[POTCAR]] file. The table lists first the core states and then the valence states. Hence, the final rows those occupancies add up to {{TAG\|ZVAL}} comprise the valence configuration. Note that this can differ from the ground-state configuration in vacuum and that the rows are not ordered by energy. For instance, for Gd_3 strongly localized, semi-core <math>f</math> electrons are treated as core states despite being higher in energy than other valence states.

	In the following, we will present the available PAW potentials. All distributed potentials have been tested using standard DFT-"benchmark" runs; see the ''data_base'' file in the released tar files. We strongly recommend using the [[POTCAR]]-files version 5.4 that is available as a download on the VASP Portal. The currently distributed [[POTCAR]] files of version 5.4 possess a unique SHA hash. The [[POTCAR]]-files version 5.2 is also quite popular and has been used in the [https://wiki.materialsproject.org/Pseudopotentials_Choice Materials Project]. Differences between version 5.4 and 5.2 are usually small and limited to few elements/POTCAR files. Each [[POTCAR]] file of version 5.2 that is presently available on the VASP Portal also possesses a unique SHA hash, and they have been slightly edited in the text part of the headers, which is irrelevant to VASP calculations. If strict compatibility is required to the versions previously available at the univie server, one can also download the versions "VASP release PAW POTCAR files: LDA & PBE, 5.2 & 5.4 (original univie release version)".		In the following, we will present the available PAW potentials. All distributed potentials have been tested using standard DFT-"benchmark" runs; see the ''data_base'' file in the released tar files. We strongly recommend using the [[POTCAR]]-files version 5.4 that is available as a download on the VASP Portal. The currently distributed [[POTCAR]] files of version 5.4 possess a unique SHA hash. The [[POTCAR]]-files version 5.2 is also quite popular and has been used in the [https://wiki.materialsproject.org/Pseudopotentials_Choice Materials Project]. Differences between version 5.4 and 5.2 are usually small and limited to few elements/POTCAR files. Each [[POTCAR]] file of version 5.2 that is presently available on the VASP Portal also possesses a unique SHA hash, and they have been slightly edited in the text part of the headers, which is irrelevant to VASP calculations. If strict compatibility is required to the versions previously available at the univie server, one can also download the versions "VASP release PAW POTCAR files: LDA & PBE, 5.2 & 5.4 (original univie release version)".
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	=== d elements ===		=== d elements ===
	The same applies to <math>d</math> elements as for the alkali and earth-alkali metals: the semi-core <math>p</math> states and possibly the semi-core <math>s</math> states should be treated as valence states. In most cases, however, reliable results can be obtained even if the semi-core states are kept frozen. As a rule of thumb the <math>p<math> states should be treated as valence states, if their eigenenergy <math>\epsilon</math> lies above 3 Ry.		The same applies to <math>d</math> elements as for the alkali and earth-alkali metals: the semi-core <math>p</math> states and possibly the semi-core <math>s</math> states should be treated as valence states. In most cases, however, reliable results can be obtained even if the semi-core states are kept frozen. As a rule of thumb the <math>p</math> states should be treated as valence states, if their eigenenergy <math>\epsilon</math> lies above 3 Ry.

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

Huebsch at 02:31, 9 August 2021

2021-08-09T02:31:49Z

Show changes

Karsai at 20:37, 15 February 2021

2021-02-15T20:37:43Z

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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\|Element (and appendix) \|\|default cutoff ENMAX (eV) \|\|valency		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|H .25 \|\|250 \|\|0.2500		\|H .25 \|\|250 \|\|0.2500
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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\|Element (and appendix) \|\|default cutoff ENMAX (eV)		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV)
	\|-		\|-
	\|'''B''' \|\|'''319''' \|\|'''3'''		\|'''B''' \|\|'''319''' \|\|'''3'''
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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\|Element (and appendix) \|\|default cutoff ENMAX (eV) \|\|valency		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|'''H''' \|\|'''250''' \|\|'''1'''		\|'''H''' \|\|'''250''' \|\|'''1'''
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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\|Element (and appendix) \|\|default cutoff ENMAX (eV) \|\|valency		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|Sc \|\|155 \|\|3		\|Sc \|\|155 \|\|3
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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\|Element (and appendix) \|\|default cutoff ENMAX (eV) \|\|valency		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|B_h \|\|700 \|\|3		\|B_h \|\|700 \|\|3

Karsai at 20:36, 15 February 2021

2021-02-15T20:36:16Z

← Older revision		Revision as of 20:36, 15 February 2021
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	<noinclude>		<noinclude>
	----		----
			----
			[[Category:PAW]]

Kresse: ENMAX linked to wiki

2021-02-15T18:24:55Z

ENMAX linked to wiki

← Older revision		Revision as of 18:24, 15 February 2021
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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\| \|\|default cutoff ENMAX (eV) \|\|valency		\| \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|'''H''' \|\|'''250''' \|\|'''1'''		\|'''H''' \|\|'''250''' \|\|'''1'''
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	\|Element (and appendix) \|\|default cutoff ENMAX (eV) \|\|valency		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|'''H_GW''' \|\|'''300''' \|\|'''1'''		\|'''H_GW''' \|\|'''300''' \|\|'''1'''
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	\|}		\|}
	The C_GW_new, N_GW_new, O_GW_new and F_GW_new POTCAR files, use the f-pseudpotential as local potential, and posses d-projectors, whereas the C_GW, N_GW, O_GW and F_GW POTCAR files use the d-pseudpotential as local potential and posses no d-projectors. Calculations converge usually faster with respect to the energy cutoff ENMAX using the C_GW, N_GW, O_GW and G_GW potentials. Whether the new potentials posses a precision advantage over the old potentials is not entirely clear (in theory they should be more precise for correlated wave function calculations, however in practice the improvements seem to be modest and often do not justify the greater computational load).		The C_GW_new, N_GW_new, O_GW_new and F_GW_new POTCAR files, use the f-pseudpotential as local potential, and posses d-projectors, whereas the C_GW, N_GW, O_GW and F_GW POTCAR files use the d-pseudpotential as local potential and posses no d-projectors. Calculations converge usually faster with respect to the energy cutoff [[ENMAX]] using the C_GW, N_GW, O_GW and G_GW potentials. Whether the new potentials posses a precision advantage over the old potentials is not entirely clear (in theory they should be more precise for correlated wave function calculations, however in practice the improvements seem to be modest and often do not justify the greater computational load).

	== Further recommendations for the potentials ==		== Further recommendations for the potentials ==
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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\|Element (and appendix) \|\|default cutoff ENMAX (eV) \|\|valency		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|La \|\|219 \|\|11		\|La \|\|219 \|\|11
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	\|}		\|}

	For some elements soft versions (_s) are available, as well. The semi-core p states are always treated as valence states, whereas the semi-core s states are treated as valence states only in the standard potentials. For most applications (oxides, sulfides), the standard version should be used, since the soft versions might result in s ~~ghoststates~~ close to the Fermi-level (e.g. Ce_s in ceria). For calculations on inter-metallic compounds the soft versions are, however, sufficiently accurate.		For some elements soft versions (_s) are available, as well. The semi-core p states are always treated as valence states, whereas the semi-core s states are treated as valence states only in the standard potentials. For most applications (oxides, sulfides), the standard version should be used, since the soft versions might result in s ghost-states close to the Fermi-level (e.g. Ce_s in ceria). For calculations on inter-metallic compounds the soft versions are, however, sufficiently accurate.

	In addition, special GGA potential are supplied for Ce-Lu, in which f electrons are kept frozen in the core (standard model for the treatment of localised f electrons). The number of f electrons in the core equals the total number of valence electrons minus the formal valency. For instance: according to the periodic table Sm has a total of 8 valence electrons (6f electrons and 2s electrons). In most compounds Sm, however, adopts a valency of 3, hence 5f electrons are placed in the core, when the pseudopotential is generated (the corresponding potential can be found in the directory Sm_3). The formal valency n is indicted by _n, where n is either 3 or 2. Ce_3 is for instance a Ce potential for trivalent Ce (for tetravalent Ce the standard potential should be used).		In addition, special GGA potential are supplied for Ce-Lu, in which f electrons are kept frozen in the core (standard model for the treatment of localised f electrons). The number of f electrons in the core equals the total number of valence electrons minus the formal valency. For instance: according to the periodic table Sm has a total of 8 valence electrons (6f electrons and 2s electrons). In most compounds Sm, however, adopts a valency of 3, hence 5f electrons are placed in the core, when the pseudopotential is generated (the corresponding potential can be found in the directory Sm_3). The formal valency n is indicted by _n, where n is either 3 or 2. Ce_3 is for instance a Ce potential for trivalent Ce (for tetravalent Ce the standard potential should be used).
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	{\| class="wikitable"		{\| class="wikitable"
	\|-		\|-
	\|Element (and appendix) \|\|default cutoff ENMAX (eV) \|\|valency		\|Element (and appendix) \|\|default cutoff [[ENMAX]] (eV) \|\|valency
	\|-		\|-
	\|Ce_3 \|\|177 \|\|11		\|Ce_3 \|\|177 \|\|11

Kresse: Checked and updated GW table.

2021-02-15T18:19:01Z

Checked and updated GW table.

← Older revision		Revision as of 18:19, 15 February 2021
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	\|N_h_GW \|\|755 \|\|5		\|N_h_GW \|\|755 \|\|5
	\|-		\|-
	\|N_s_GW \|\|~~296~~ \|\|5		\|N_s_GW \|\|313 \|\|5
	\|-		\|-
	\|'''O_GW''' \|\|'''415''' \|\|'''6'''		\|'''O_GW''' \|\|'''415''' \|\|'''6'''
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	\|'''Ce_GW''' \|\|'''305''' \|\|'''12'''		\|'''Ce_GW''' \|\|'''305''' \|\|'''12'''
	\|-		\|-
	\|'''Hf_sv_GW''' \|\|'''~~283~~''' \|\|'''12'''		\|'''Hf_sv_GW''' \|\|'''309''' \|\|'''12'''
	\|-		\|-
	\|'''Ta_sv_GW''' \|\|'''286''' \|\|'''13'''		\|'''Ta_sv_GW''' \|\|'''286''' \|\|'''13'''
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	\|'''Tl_d_GW''' \|\|'''237''' \|\|'''15'''		\|'''Tl_d_GW''' \|\|'''237''' \|\|'''15'''
	\|-		\|-
	\|~~Tl sv GW~~ \|\|316 \|\|21		\|Tl_sv_GW \|\|316 \|\|21
	\|-		\|-
	\|'''Pb_d_GW''' \|\|'''238''' \|\|'''16'''		\|'''Pb_d_GW''' \|\|'''238''' \|\|'''16'''
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	\|-		\|-
	\|}		\|}
	The C_GW_new, N_GW_new, O_GW_new and F_GW_new POTCAR files, use the f-pseudpotential as local potential, and posses d-projectors, whereas the C_GW, N_GW, O_GW and F_GW POTCAR files use the d-pseudpotential as local potential and posses no d-projectors. Calculations converge usually faster with respect to the energy cutoff ENMAX using the C_GW, N_GW, O_GW and G_GW potentials. Whether the new potentials posses a ~~significant~~ advantage over the old potentials is not entirely clear (in theory they should be more precise for correlated wave function calculations), ~~but~~ in practice the improvements seem to be modest, and often do not justify the greater computational load.		The C_GW_new, N_GW_new, O_GW_new and F_GW_new POTCAR files, use the f-pseudpotential as local potential, and posses d-projectors, whereas the C_GW, N_GW, O_GW and F_GW POTCAR files use the d-pseudpotential as local potential and posses no d-projectors. Calculations converge usually faster with respect to the energy cutoff ENMAX using the C_GW, N_GW, O_GW and G_GW potentials. Whether the new potentials posses a precision advantage over the old potentials is not entirely clear (in theory they should be more precise for correlated wave function calculations, however in practice the improvements seem to be modest and often do not justify the greater computational load).

	== Further recommendations for the potentials ==		== Further recommendations for the potentials ==

Kresse at 17:58, 15 February 2021

2021-02-15T17:58:44Z

← Older revision		Revision as of 17:58, 15 February 2021
Line 7:		Line 7:
	For some elements several PAW versions exist. The standard version has generally no extension. An extension _h implies that the potential is harder than the standard potential and hence requires a greater energy cutoff. The extension _s means that the potential is softer than the standard version. The extensions _pv and _sv imply that the <math>p</math> and <math>s</math> semi-core states are treated as valence states (i.e. for V_pv the <math>3p</math> states are treated as valence states, and for V_sv the <math>3s</math> and <math>3p</math> states are treated as valence states). PAW files with an extension _d, treat the <math>d</math> semi core states as valence states (for Ga_d the <math>3d</math> states are treated as valence states).		For some elements several PAW versions exist. The standard version has generally no extension. An extension _h implies that the potential is harder than the standard potential and hence requires a greater energy cutoff. The extension _s means that the potential is softer than the standard version. The extensions _pv and _sv imply that the <math>p</math> and <math>s</math> semi-core states are treated as valence states (i.e. for V_pv the <math>3p</math> states are treated as valence states, and for V_sv the <math>3s</math> and <math>3p</math> states are treated as valence states). PAW files with an extension _d, treat the <math>d</math> semi core states as valence states (for Ga_d the <math>3d</math> states are treated as valence states).

	In the following we will present the available PAW potentials. All distributed potentials have been tested using standard DFT-"benchmark" runs (see the ''data_base'' file in the released tar files). We strongly recommend to use the POTCAR files version 5.4 that are available on the download portal. The currently distributed POTCAR files version 5.4 posses a unique SHA hash. The POTCAR files version 5.2 are also quite popular and have been used in the [https://wiki.materialsproject.org/Pseudopotentials_Choice Materials Project]. They can be also downloaded from the VASP portal. Differences between version 5.4 and 5.2 are usually small, and limited to the few elements/POTCAR files. These differences will be documented here at a later point. ~~The~~ POTCAR ~~files~~ of version 5.2 that ~~are~~ presently available on the VASP portal also posses a unique SHA hash, and have been slightly edited in the headers (text part, which is not relevant to vasp). If strict compatibility is required to the versions previously available at the univie server, one can also download the versions "VASP release PAW POTCAR files: LDA & PBE, 5.2 & 5.4 (original univie release version)".		In the following we will present the available PAW potentials. All distributed potentials have been tested using standard DFT-"benchmark" runs (see the ''data_base'' file in the released tar files). We strongly recommend to use the POTCAR files version 5.4 that are available on the download portal. The currently distributed POTCAR files version 5.4 posses a unique SHA hash. The POTCAR files version 5.2 are also quite popular and have been used in the [https://wiki.materialsproject.org/Pseudopotentials_Choice Materials Project]. They can be also downloaded from the VASP portal. Differences between version 5.4 and 5.2 are usually small, and limited to the few elements/POTCAR files. These differences will be documented here at a later point. Each POTCAR file of version 5.2 that is presently available on the VASP portal also posses a unique SHA hash, and they have been slightly edited in the headers (text part, which is not relevant to vasp calculations). If strict compatibility is required to the versions previously available at the univie server, one can also download the versions "VASP release PAW POTCAR files: LDA & PBE, 5.2 & 5.4 (original univie release version)".

	Below, recommended potentials are always reported in bold face.		Below, recommended potentials are always reported in bold face.