LSUBROT - Revision history

Karsai: /* References */

2022-04-08T14:43:04Z

References

← Older revision		Revision as of 14:43, 8 April 2022
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	</references>		</references>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Electronic minimization]]		[[Category:INCAR tag]][[Category:Electronic minimization]]

Ftran at 11:42, 8 April 2022

2022-04-08T11:42:00Z

← Older revision		Revision as of 11:42, 8 April 2022
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	{{DEF\|SUBROT\|.FALSE.\|}}		{{DEF\|SUBROT\|.FALSE.\|}}

	Description: This flag can be set for [[:Category:~~Hybrids~~\|hybrid functionals]] (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. For {{TAG\|LSUBROT}} =.TRUE. the rotation matrix is instead optimized by performing a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {{TAG\|LSUBROT}} =.TRUE.		Description: This flag can be set for [[:Category:Hybrid_functionals\|hybrid functionals]] (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. For {{TAG\|LSUBROT}} =.TRUE. the rotation matrix is instead optimized by performing a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {{TAG\|LSUBROT}} =.TRUE.

	Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).		Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).

Huebsch at 14:21, 6 April 2022

2022-04-06T14:21:47Z

← Older revision		Revision as of 14:21, 6 April 2022
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Electronic ~~Minimization]][[Category:Electronic Minimization Methods~~]]		[[Category:INCAR]][[Category:Electronic minimization]]

Ftran at 20:12, 14 March 2022

2022-03-14T20:12:41Z

← Older revision		Revision as of 20:12, 14 March 2022
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	{{DEF\|SUBROT\|.FALSE.\|}}		{{DEF\|SUBROT\|.FALSE.\|}}

	Description: This flag can be set for hybrid functionals (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. For {{TAG\|LSUBROT}} =.TRUE. the rotation matrix is instead optimized by performing a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {{TAG\|LSUBROT}} =.TRUE.		Description: This flag can be set for [[:Category:Hybrids\|hybrid functionals]] (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. For {{TAG\|LSUBROT}} =.TRUE. the rotation matrix is instead optimized by performing a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {{TAG\|LSUBROT}} =.TRUE.

	Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).		Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).

Kaltakm at 16:04, 12 August 2019

2019-08-12T16:04:15Z

← Older revision		Revision as of 16:04, 12 August 2019
Line 3:		Line 3:
	{{DEF\|SUBROT\|.FALSE.\|}}		{{DEF\|SUBROT\|.FALSE.\|}}

	Description: This flag can be set for hybrid functionals (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. If {{TAG\|LSUBROT}} =.TRUE., the rotation matrix is instead optimized~~. To do this, VASP performs~~ a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {{TAG\|LSUBROT}} =.TRUE.		Description: This flag can be set for hybrid functionals (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. For {{TAG\|LSUBROT}} =.TRUE. the rotation matrix is instead optimized by performing a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {{TAG\|LSUBROT}} =.TRUE.

	Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).		Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).

Kaltakm at 14:47, 12 August 2019

2019-08-12T14:47:59Z

← Older revision		Revision as of 14:47, 12 August 2019
Line 3:		Line 3:
	{{DEF\|SUBROT\|.FALSE.\|}}		{{DEF\|SUBROT\|.FALSE.\|}}

	Description: This flag can be set for hybrid functionals (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. If {{TAG\|LSUBROT}} =.TRUE., the rotation matrix is instead optimized. To do this, VASP performs a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {TAG\|LSUBROT}} =.TRUE.		Description: This flag can be set for hybrid functionals (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. If {{TAG\|LSUBROT}} =.TRUE., the rotation matrix is instead optimized. To do this, VASP performs a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {{TAG\|LSUBROT}} =.TRUE.

	Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).		Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).

Kresse at 12:34, 12 August 2019

2019-08-12T12:34:23Z

← Older revision		Revision as of 12:34, 12 August 2019
Line 3:		Line 3:
	{{DEF\|SUBROT\|.FALSE.\|}}		{{DEF\|SUBROT\|.FALSE.\|}}

	Description: {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory.		Description: This flag can be set for hybrid functionals (HF-type calculations). {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought, when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory, as for instance explained in Ref. <ref name="kresse:prb:96"/>. If {{TAG\|LSUBROT}} =.TRUE., the rotation matrix is instead optimized. To do this, VASP performs a few standard SCF steps, in which the orbitals are kept fixed, but rotations between the occupied and unoccupied manifold are allowed. Once satisfactory convergence has been reached, the optimized density matrix (rotation matrix between occupied and unoccupied block) is passed back to the direct optimization routine and a rotation along the suggested direction is performed alongside an update of the orbitals. This generally speeds up calculations for small gap systems as well as metals. However, in rare cases, we have observed instabilities, so be careful when selecting {TAG\|LSUBROT}} =.TRUE.

			Although the flag can be set for standard functionals, it is only efficient for hybrid functionals (HF-type calculations).

			== References ==
			<references>
			<ref name="kresse:prb:96">[http://link.aps.org/doi/10.1103/PhysRevB.54.11169 G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).]</ref>
			</references>
			----
			[[The_VASP_Manual\|Contents]]

			[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Electronic Minimization Methods]]

Kresse at 12:23, 12 August 2019

2019-08-12T12:23:45Z

← Older revision		Revision as of 12:23, 12 August 2019
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	{TAGDEF\|LSUBROT\|.FALSE. {{!}} .TRUE. }		{{TAGDEF\|LSUBROT\|.FALSE. {{!}} .TRUE. }}

	{{DEF\|SUBROT\|.FALSE.\|}}		{{DEF\|SUBROT\|.FALSE.\|}}

	Description: {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought ~~or not~~.		Description: {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought when a direct optimization of the energy functional is performed (i.e. {{TAG\| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG\|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory.

Kresse at 12:20, 12 August 2019

2019-08-12T12:20:43Z

← Older revision		Revision as of 12:20, 12 August 2019
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	{TAGDEF\|LSUBROT\|.FALSE. {{!}} .TRUE. ~~{{!}~~}		{TAGDEF\|LSUBROT\|.FALSE. {{!}} .TRUE. }

	{{DEF\|SUBROT\|.FALSE.\|}}		{{DEF\|SUBROT\|.FALSE.\|}}

	Description: {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought or not.		Description: {{TAG\|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought or not.

Kresse: Created page with "{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. {{!}} {{DEF|SUBROT|.FALSE.|}} Description: {{TAG|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccu..."

2019-08-12T12:20:07Z

Created page with "{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. {{!}} {{DEF|SUBROT|.FALSE.|}} Description: {{TAG|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccu..."

New page

{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. {{!}}

{{DEF|SUBROT|.FALSE.|}}

Description: {{TAG|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought or not.