ALGO - Revision history

Huebsch at 07:00, 28 May 2025

2025-05-28T07:00:41Z

← Older revision		Revision as of 07:00, 28 May 2025
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	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with the improved line search algorithm ({{TAG\|ISEARCH}} = 1).		*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with the improved line-search algorithm ({{TAG\|ISEARCH}} = 1).

	*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

Csheldon at 14:29, 27 May 2025

2025-05-27T14:29:50Z

← Older revision		Revision as of 14:29, 27 May 2025
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	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with {{TAG\|ISEARCH}} = 1.		*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with the improved line search algorithm ({{TAG\|ISEARCH}} = 1).

	*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

Csheldon at 14:29, 27 May 2025

2025-05-27T14:29:15Z

← Older revision		Revision as of 14:29, 27 May 2025
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	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous).		*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with {{TAG\|ISEARCH}} = 1.

	*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

Ftran at 13:27, 16 October 2024

2024-10-16T13:27:34Z

← Older revision		Revision as of 13:27, 16 October 2024
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	More details can be found under the documentation for the tag {{TAG\|IALGO}}.		More details can be found under the documentation for the tag {{TAG\|IALGO}}.
	{{NB\|tip\|Except for 'None', 'Nothing' and '~~Exact~~' (which must be spelled out), the first letter determines the applied algorithm.}}		{{NB\|tip\|Except for 'None', 'Nothing', 'Exact' and 'Eigenval' (which must be spelled out), the first letter determines the applied algorithm.}}
	Conjugate, Subrot, Eigenval, None and Nothing are only supported by vasp.5.2.9 and newer versions.		Conjugate, Subrot, Eigenval, None and Nothing are only supported by vasp.5.2.9 and newer versions.
	{{NB\|warning\|For fast convergence, {{TAG\|LMAXMIX}} must be set appropriately. E.g. {{TAG\|LMAXMIX}}{{=}}6 for systems including f electrons.}}		{{NB\|warning\|For fast convergence, {{TAG\|LMAXMIX}} must be set appropriately. E.g. {{TAG\|LMAXMIX}}{{=}}6 for systems including f electrons.}}

Csheldon: /* ALGO for response functions and GW calculations and ACFDT/RPA calculations */ change ACFTD to ACFDT in two cases

2024-09-06T08:30:07Z

ALGO for response functions and GW calculations and ACFDT/RPA calculations: change ACFTD to ACFDT in two cases

← Older revision		Revision as of 08:30, 6 September 2024
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	*{{TAG\|ALGO}}=RPAR selects low scaling RPA total energy calculations (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])		*{{TAG\|ALGO}}=RPAR selects low scaling RPA total energy calculations (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])

	*{{TAG\|ALGO}}=~~ACFTDR~~ synonym for RPAR (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])		*{{TAG\|ALGO}}=ACFDTR synonym for RPAR (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])

	*{{TAG\|ALGO}}=~~ACFTDRK~~ in combination with LMP2LT = .TRUE. selects the low scaling MP2 total energy calculations (for details see the [[MP2_ground_state_calculation_-_Tutorial\|MP2 ground state Tutorial]])		*{{TAG\|ALGO}}=ACFDTRK in combination with LMP2LT = .TRUE. selects the low scaling MP2 total energy calculations (for details see the [[MP2_ground_state_calculation_-_Tutorial\|MP2 ground state Tutorial]])

	*{{TAG\|ALGO}}=GW0R selects self-consistent GW<sub>0</sub> calculations, where only the Green's function ''G'' is updated from the corresponding Dyson. The screened potential ''W'' remains unchanged after the first iteration. {{TAG\|NELM}} iteration cycles are performed (see [[GW calculations#scGW0R\|self-consistent GW calculations]]).		*{{TAG\|ALGO}}=GW0R selects self-consistent GW<sub>0</sub> calculations, where only the Green's function ''G'' is updated from the corresponding Dyson. The screened potential ''W'' remains unchanged after the first iteration. {{TAG\|NELM}} iteration cycles are performed (see [[GW calculations#scGW0R\|self-consistent GW calculations]]).

Mani: Link to RMM-DIIS page

2024-08-03T13:49:25Z

Link to RMM-DIIS page

← Older revision		Revision as of 13:49, 3 August 2024
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	*{{TAG\|ALGO}}=Normal selects {{TAG\|IALGO}}=38 ([[Blocked-Davidson algorithm\|blocked-Davidson-iteration scheme]]).		*{{TAG\|ALGO}}=Normal selects {{TAG\|IALGO}}=38 ([[Blocked-Davidson algorithm\|blocked-Davidson-iteration scheme]]).

	*{{TAG\|ALGO}}=VeryFast selects {{TAG\|IALGO}}=48 (RMM-DIIS). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old VeryFast". [[:Category:Hybrid functionals\|hybrid functionals]] are not supported for {{TAG\|ALGO}}=VeryFast. The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=VeryFast selects {{TAG\|IALGO}}=48 ([[RMM-DIIS]]). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old VeryFast". [[:Category:Hybrid functionals\|hybrid functionals]] are not supported for {{TAG\|ALGO}}=VeryFast. The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

	*{{TAG\|ALGO}}=Old VeryFast (or "ov" or "vo") selects {{TAG\|IALGO}}=48 (RMM-DIIS). This option is available in vasp.6 and selects the version of the RMM-DIIS algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old VeryFast (or "ov" or "vo") selects {{TAG\|IALGO}}=48 ([[RMM-DIIS]]). This option is available in vasp.6 and selects the version of the [[RMM-DIIS]] algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Fast selects a fairly robust mixture of the [[Blocked-Davidson algorithm\|blocked-Davidson]] and RMM-DIIS algorithms. In this case, [[Blocked-Davidson algorithm\|blocked Davidson]] ({{TAG\|IALGO}}=38) is used for the initial phase, and then VASP switches to RMM-DIIS ({{TAG\|IALGO}}=48). Subsequently, for each ionic update, one {{TAG\|IALGO}}=38 sweep is performed for each ionic step (except the first one). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old Fast".		*{{TAG\|ALGO}}=Fast selects a fairly robust mixture of the [[Blocked-Davidson algorithm\|blocked-Davidson]] and [[RMM-DIIS]] algorithms. In this case, [[Blocked-Davidson algorithm\|blocked Davidson]] ({{TAG\|IALGO}}=38) is used for the initial phase, and then VASP switches to [[RMM-DIIS]] ({{TAG\|IALGO}}=48). Subsequently, for each ionic update, one {{TAG\|IALGO}}=38 sweep is performed for each ionic step (except the first one). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old Fast".

	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.

Csheldon: /* ALGO for response functions and GW calculations and ACFDT/RPA calculations */

2024-07-16T13:19:13Z

ALGO for response functions and GW calculations and ACFDT/RPA calculations

← Older revision		Revision as of 13:19, 16 July 2024
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	*{{TAG\|ALGO}}=TDHF selects TDHF calculations using the VASP internal Cassida code see [[BSE calculations]], (available as of VASP.5.2.12)		*{{TAG\|ALGO}}=TDHF selects TDHF calculations using the VASP internal Cassida code see [[BSE calculations]], (available as of VASP.5.2.12)

	*{{TAG\|ALGO}}=BSE selects BSE calculations using the VASP internal Cassida code see [[BSE calculations]]		*{{TAG\|ALGO}}=BSE selects BSE calculations using the VASP internal Cassida code see [[BSE calculations]], (available as of VASP.5.4.1)

	*{{TAG\|ALGO}}=Timeev performs a delta-pulse in time and then performs [[timepropagation]]		*{{TAG\|ALGO}}=Timeev performs a delta-pulse in time and then performs [[timepropagation]]

Huebsch at 07:08, 20 October 2023

2023-10-20T07:08:34Z

← Older revision		Revision as of 07:08, 20 October 2023
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	Description: the {{TAG\|ALGO}} tag is a convenient option to specify the electronic minimization algorithm (as of VASP.4.5) and/or to select the type of [[GW calculations]].		Description: the {{TAG\|ALGO}} tag is a convenient option to specify the electronic minimization algorithm (as of VASP.4.5) and/or to select the type of [[GW calculations]].
	----		----
	*{{TAG\|ALGO}}=Normal selects {{TAG\|IALGO}}=38 (blocked Davidson iteration scheme).		*{{TAG\|ALGO}}=Normal selects {{TAG\|IALGO}}=38 ([[Blocked-Davidson algorithm\|blocked-Davidson-iteration scheme]]).

	*{{TAG\|ALGO}}=VeryFast selects {{TAG\|IALGO}}=48 (RMM-DIIS). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old VeryFast". [[:Category:Hybrid functionals\|hybrid functionals]] are not supported for {{TAG\|ALGO}}=VeryFast. The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=VeryFast selects {{TAG\|IALGO}}=48 (RMM-DIIS). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old VeryFast". [[:Category:Hybrid functionals\|hybrid functionals]] are not supported for {{TAG\|ALGO}}=VeryFast. The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).
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	*{{TAG\|ALGO}}=Old VeryFast (or "ov" or "vo") selects {{TAG\|IALGO}}=48 (RMM-DIIS). This option is available in vasp.6 and selects the version of the RMM-DIIS algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old VeryFast (or "ov" or "vo") selects {{TAG\|IALGO}}=48 (RMM-DIIS). This option is available in vasp.6 and selects the version of the RMM-DIIS algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Fast selects a fairly robust mixture of the Davidson and RMM-DIIS algorithms. In this case, Davidson ({{TAG\|IALGO}}=38) is used for the initial phase, and then VASP switches to RMM-DIIS ({{TAG\|IALGO}}=48). Subsequently, for each ionic update, one {{TAG\|IALGO}}=38 sweep is performed for each ionic step (except the first one). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old Fast".		*{{TAG\|ALGO}}=Fast selects a fairly robust mixture of the [[Blocked-Davidson algorithm\|blocked-Davidson]] and RMM-DIIS algorithms. In this case, [[Blocked-Davidson algorithm\|blocked Davidson]] ({{TAG\|IALGO}}=38) is used for the initial phase, and then VASP switches to RMM-DIIS ({{TAG\|IALGO}}=48). Subsequently, for each ionic update, one {{TAG\|IALGO}}=38 sweep is performed for each ionic step (except the first one). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old Fast".

	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.
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	*{{TAG\|ALGO}}=Timeev performs a delta-pulse in time and then performs [[timepropagation]]		*{{TAG\|ALGO}}=Timeev performs a delta-pulse in time and then performs [[timepropagation]]


	*{{TAG\|ALGO}}=ACFDT selects RPA total energy calculations see [[ACFDT/RPA calculations]]		*{{TAG\|ALGO}}=ACFDT selects RPA total energy calculations see [[ACFDT/RPA calculations]]
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	</span>		</span>

	*{{TAG\|ALGO}}=EVGW0 selects single-shot ''G''<sub>0</sub>''W''<sub>0</sub> calculations or partially self-consistent ''GW'' calculations. The orbitals (wavefunctions) of the previous groundstate calculations are maintained, and [[GW calculations#G0W0\|G0W0 calculations]] are performed. If {{TAG\|NELM}} is set, several iterations are performed, and the QP energies are updated in the calculation of ''G'' (for details see [[GW calculations#gw0\|EVGW0 calculations]]).		*{{TAG\|ALGO}}=EVGW0 selects single-shot ''G''<sub>0</sub>''W''<sub>0</sub> calculations or partially self-consistent ''GW'' calculations. The orbitals (wavefunctions) of the previous groundstate calculations are maintained, and [[GW calculations#G0W0\|G0W0 calculations]] are performed. If {{TAG\|NELM}} is set, several iterations are performed, and the QP energies are updated in the calculation of ''G'' (for details, see [[GW calculations#gw0\|EVGW0 calculations]]).

	*{{TAG\|ALGO}}=EVGW selects single-shot ''G''<sub>0</sub>''W''<sub>0</sub> calculations or partially self-consistent ''GW'' calculations. The orbitals of the previous groundstate calculations are maintained, and [[GW calculations#G0W0\|G0W0 calculations]] are performed. If {{TAG\|NELM}} is set, several iterations are performed, and the QP energies are updated in the calculation of ''G'' AND ''W'' (for details see [[GW calculations#qpgw\|self-consistent EVGW and QPGW calculations]]).		*{{TAG\|ALGO}}=EVGW selects single-shot ''G''<sub>0</sub>''W''<sub>0</sub> calculations or partially self-consistent ''GW'' calculations. The orbitals of the previous groundstate calculations are maintained, and [[GW calculations#G0W0\|G0W0 calculations]] are performed. If {{TAG\|NELM}} is set, several iterations are performed, and the QP energies are updated in the calculation of ''G'' AND ''W'' (for details, see [[GW calculations#qpgw\|self-consistent EVGW and QPGW calculations]]).

	*{{TAG\|ALGO}}=QPGW0 selects self-consistent ''GW'' calculations including off-diagonal components of the selfenergy. A full update of the QP energies AND one-electron orbitals is performed in the calculation of ''G'' only (for details see [[GW calculations#qpgw0\|QPGW0 calculations]]).		*{{TAG\|ALGO}}=QPGW0 selects self-consistent ''GW'' calculations including off-diagonal components of the selfenergy. A full update of the QP energies AND one-electron orbitals is performed in the calculation of ''G'' only (for details see [[GW calculations#qpgw0\|QPGW0 calculations]]).
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	*{{TAG\|ALGO}}=GWR selects self-consistent GW calculations, where both, ''G'' and ''W'' are updated from the corresponding Dyson equation. {{TAG\|NELM}} iteration cycles are performed. (for details see [[GW calculations#scGWR\|self-consistent GW calculations]]).		*{{TAG\|ALGO}}=GWR selects self-consistent GW calculations, where both, ''G'' and ''W'' are updated from the corresponding Dyson equation. {{TAG\|NELM}} iteration cycles are performed. (for details see [[GW calculations#scGWR\|self-consistent GW calculations]]).

	*{{TAG\|ALGO}}=G0W0R selects single-shot GW calculations, non-interacting ''G'' and ''W'' are determined from Kohn-Sham system and {{TAG\|NELM}} tag is ignored. Use this tag for single-shot QP energies and first order corrections to density matrix (for details see [[GW calculations#G0W0R\|single-shot GW calculations]]).		*{{TAG\|ALGO}}=G0W0R selects single-shot GW calculations, non-interacting ''G'' and ''W'' are determined from Kohn-Sham system and {{TAG\|NELM}} tag is ignored. Use this tag for single-shot QP energies and first-order corrections to the density matrix (for details, see [[GW calculations#G0W0R\|single-shot GW calculations]]).
	{{NB\|important\|Changes as of VASP.6.3:}}		{{NB\|important\|Changes as of VASP.6.3:}}
	*{{TAG\|NELMGW}} replaces {{TAG\|NELM}} in [[GW calculations#scGWR\|self-consistent GW calculations]].		*{{TAG\|NELMGW}} replaces {{TAG\|NELM}} in [[GW calculations#scGWR\|self-consistent GW calculations]].
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	*{{TAG\|ALGO}}=CRPA selects [[Constrained–random-phase–approximation_formalism\|constrained RPA alculations]].		*{{TAG\|ALGO}}=CRPA selects [[Constrained–random-phase–approximation_formalism\|constrained RPA alculations]].
	{{NB\|important\|available as of VASP.6.4:}}		{{NB\|important\|available as of VASP.6.4:}}
	*{{TAG\|ALGO}}=EVGW0R selects the low-scaling ~~analogue~~ of EVGW0, that is the low-scaling partially self-consistent GW calculations, where non-interacting ''G'' and ''W'' are determined from Kohn-Sham system and {{TAG\|NELMGW}} specifies the number of self-consistent loops for ''G''. ''W'' is kept on the Kohn-Sham level.		*{{TAG\|ALGO}}=EVGW0R selects the low-scaling analog of EVGW0, that is the low-scaling partially self-consistent GW calculations, where non-interacting ''G'' and ''W'' are determined from Kohn-Sham system and {{TAG\|NELMGW}} specifies the number of self-consistent loops for ''G''. ''W'' is kept on the Kohn-Sham level.
	</span>		</span>

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and sections ==
	{{TAG\|IALGO}},		{{TAG\|IALGO}},
	{{TAG\|LDIAG}}		{{TAG\|LDIAG}},
			[[:Category:Electronic minimization\|Electronic minimization]]

	{{sc\|ALGO\|Examples\|Examples that use this tag}}		{{sc\|ALGO\|Examples\|Examples that use this tag}}

Kaltakm: /* ALGO for response functions and GW calculations and ACFDT/RPA calculations */

2022-11-07T08:45:55Z

ALGO for response functions and GW calculations and ACFDT/RPA calculations

← Older revision		Revision as of 08:45, 7 November 2022
Line 103:		Line 103:

	*{{TAG\|ALGO}}=CRPA selects [[Constrained–random-phase–approximation_formalism\|constrained RPA alculations]].		*{{TAG\|ALGO}}=CRPA selects [[Constrained–random-phase–approximation_formalism\|constrained RPA alculations]].
			{{NB\|important\|available as of VASP.6.4:}}
			*{{TAG\|ALGO}}=EVGW0R selects the low-scaling analogue of EVGW0, that is the low-scaling partially self-consistent GW calculations, where non-interacting ''G'' and ''W'' are determined from Kohn-Sham system and {{TAG\|NELMGW}} specifies the number of self-consistent loops for ''G''. ''W'' is kept on the Kohn-Sham level.
	</span>		</span>

Kaltakm at 12:49, 18 October 2022

2022-10-18T12:49:50Z

← Older revision		Revision as of 12:49, 18 October 2022
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	----		----

	[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Many-body perturbation theory]][[Category:GW ~~method~~]][[Category:Bethe-Salpeter equations]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:Bethe-Salpeter equations]]

← Older revision		Revision as of 07:00, 28 May 2025
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	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with the improved line search algorithm ({{TAG\|ISEARCH}} = 1).		*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with the improved line-search algorithm ({{TAG\|ISEARCH}} = 1).

	*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

← Older revision		Revision as of 14:29, 27 May 2025
Line 13:		Line 13:
	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with {{TAG\|ISEARCH}} = 1.		*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with the improved line search algorithm ({{TAG\|ISEARCH}} = 1).

	*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

← Older revision		Revision as of 14:29, 27 May 2025
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	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous).		*{{TAG\|ALGO}}=Conjugate or {{TAG\|ALGO}}=All selects an "all band simultaneous update of orbitals" ({{TAG\|IALGO}}=58, both tags are synonymous). Recommended to be used with {{TAG\|ISEARCH}} = 1.

	*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=Damped selects a damped velocity friction algorithm ({{TAG\|IALGO}}=53). The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

← Older revision		Revision as of 08:30, 6 September 2024
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	*{{TAG\|ALGO}}=RPAR selects low scaling RPA total energy calculations (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])		*{{TAG\|ALGO}}=RPAR selects low scaling RPA total energy calculations (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])

	*{{TAG\|ALGO}}=~~ACFTDR~~ synonym for RPAR (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])		*{{TAG\|ALGO}}=ACFDTR synonym for RPAR (for details see [[ACFDT/RPA calculations#ACFDTR/RPAR\|ACFDT/RPA calculations]])

	*{{TAG\|ALGO}}=~~ACFTDRK~~ in combination with LMP2LT = .TRUE. selects the low scaling MP2 total energy calculations (for details see the [[MP2_ground_state_calculation_-_Tutorial\|MP2 ground state Tutorial]])		*{{TAG\|ALGO}}=ACFDTRK in combination with LMP2LT = .TRUE. selects the low scaling MP2 total energy calculations (for details see the [[MP2_ground_state_calculation_-_Tutorial\|MP2 ground state Tutorial]])

	*{{TAG\|ALGO}}=GW0R selects self-consistent GW<sub>0</sub> calculations, where only the Green's function ''G'' is updated from the corresponding Dyson. The screened potential ''W'' remains unchanged after the first iteration. {{TAG\|NELM}} iteration cycles are performed (see [[GW calculations#scGW0R\|self-consistent GW calculations]]).		*{{TAG\|ALGO}}=GW0R selects self-consistent GW<sub>0</sub> calculations, where only the Green's function ''G'' is updated from the corresponding Dyson. The screened potential ''W'' remains unchanged after the first iteration. {{TAG\|NELM}} iteration cycles are performed (see [[GW calculations#scGW0R\|self-consistent GW calculations]]).

← Older revision		Revision as of 13:49, 3 August 2024
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	*{{TAG\|ALGO}}=Normal selects {{TAG\|IALGO}}=38 ([[Blocked-Davidson algorithm\|blocked-Davidson-iteration scheme]]).		*{{TAG\|ALGO}}=Normal selects {{TAG\|IALGO}}=38 ([[Blocked-Davidson algorithm\|blocked-Davidson-iteration scheme]]).

	*{{TAG\|ALGO}}=VeryFast selects {{TAG\|IALGO}}=48 (RMM-DIIS). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old VeryFast". [[:Category:Hybrid functionals\|hybrid functionals]] are not supported for {{TAG\|ALGO}}=VeryFast. The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).		*{{TAG\|ALGO}}=VeryFast selects {{TAG\|IALGO}}=48 ([[RMM-DIIS]]). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old VeryFast". [[:Category:Hybrid functionals\|hybrid functionals]] are not supported for {{TAG\|ALGO}}=VeryFast. The algorithm can be combined with {{TAG\|LDIAG}}=.FALSE. to conserve the initial orbital order (when orbitals are read from the {{TAG\|WAVECAR}} file).

	*{{TAG\|ALGO}}=Old VeryFast (or "ov" or "vo") selects {{TAG\|IALGO}}=48 (RMM-DIIS). This option is available in vasp.6 and selects the version of the RMM-DIIS algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old VeryFast (or "ov" or "vo") selects {{TAG\|IALGO}}=48 ([[RMM-DIIS]]). This option is available in vasp.6 and selects the version of the [[RMM-DIIS]] algorithm that was available in vasp.5.

	*{{TAG\|ALGO}}=Fast selects a fairly robust mixture of the [[Blocked-Davidson algorithm\|blocked-Davidson]] and RMM-DIIS algorithms. In this case, [[Blocked-Davidson algorithm\|blocked Davidson]] ({{TAG\|IALGO}}=38) is used for the initial phase, and then VASP switches to RMM-DIIS ({{TAG\|IALGO}}=48). Subsequently, for each ionic update, one {{TAG\|IALGO}}=38 sweep is performed for each ionic step (except the first one). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old Fast".		*{{TAG\|ALGO}}=Fast selects a fairly robust mixture of the [[Blocked-Davidson algorithm\|blocked-Davidson]] and [[RMM-DIIS]] algorithms. In this case, [[Blocked-Davidson algorithm\|blocked Davidson]] ({{TAG\|IALGO}}=38) is used for the initial phase, and then VASP switches to [[RMM-DIIS]] ({{TAG\|IALGO}}=48). Subsequently, for each ionic update, one {{TAG\|IALGO}}=38 sweep is performed for each ionic step (except the first one). This algorithm has been updated for vasp.6 to increase robustness. To select the version that was available in vasp.5, select "Old Fast".

	*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.		*{{TAG\|ALGO}}=Old Fast (or "of" or "fo"). This option is available in vasp.6 and selects the {{TAG\|ALGO}}=Fast algorithm that was available in vasp.5.