LTMP2 - Tutorial - Revision history

Huebsch at 10:12, 19 July 2022

2022-07-19T10:12:29Z

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	----		----
	[[Category:Many-~~Body Perturbation Theory~~]][[Category:MP2]][[Category:Tutorials]]		[[Category:Many-body perturbation theory]][[Category:MP2]][[Category:Tutorials]]

Karsai at 13:29, 7 June 2019

2019-06-07T13:29:11Z

← Older revision		Revision as of 13:29, 7 June 2019
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	{{Template:MP2}}		{{Template:MP2 - Tutorial}}
	On this page, we explain how to perform a calculation using the '''LTMP2'''<ref name="schaefer2017"/> algorithm. Make sure you successfully completed the preparation steps [[MP2 ground state calculation#Preparation:_the_Hartree-Fock_ground_state\|Hartree-Fock ground state]] and [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]].		On this page, we explain how to perform a calculation using the '''LTMP2'''<ref name="schaefer2017"/> algorithm. Make sure you successfully completed the preparation steps [[MP2 ground state calculation#Preparation:_the_Hartree-Fock_ground_state\|Hartree-Fock ground state]] and [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]].

Karsai: Karsai moved page LTMP2 to LTMP2 - Tutorial

2019-06-07T13:28:19Z

Karsai moved page LTMP2 to LTMP2 - Tutorial

← Older revision	Revision as of 13:28, 7 June 2019
(No difference)

Tobias at 18:14, 26 March 2019

2019-03-26T18:14:16Z

← Older revision		Revision as of 18:14, 26 March 2019
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	----		----
	[[Category:Many-Body Perturbation Theory]][[Category:MP2]][[Category:~~Tutorial~~]]		[[Category:Many-Body Perturbation Theory]][[Category:MP2]][[Category:Tutorials]]

Tobias at 18:13, 26 March 2019

2019-03-26T18:13:41Z

← Older revision		Revision as of 18:13, 26 March 2019
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	</references>		</references>

			----
			[[Category:Many-Body Perturbation Theory]][[Category:MP2]][[Category:Tutorial]]

Karsai at 14:34, 21 February 2019

2019-02-21T14:34:46Z

← Older revision		Revision as of 14:34, 21 February 2019
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			{{Template:MP2}}
	On this page, we explain how to perform a calculation using the '''LTMP2'''<ref name="schaefer2017"/> algorithm. Make sure you successfully completed the preparation steps [[MP2 ground state calculation#Preparation:_the_Hartree-Fock_ground_state\|Hartree-Fock ground state]] and [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]].		On this page, we explain how to perform a calculation using the '''LTMP2'''<ref name="schaefer2017"/> algorithm. Make sure you successfully completed the preparation steps [[MP2 ground state calculation#Preparation:_the_Hartree-Fock_ground_state\|Hartree-Fock ground state]] and [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]].

Karsai: /* The INCAR file */

2019-02-21T14:34:01Z

The INCAR file

← Older revision		Revision as of 14:34, 21 February 2019
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	The LTMP2 calculation can simply be performed using the following {{TAG\|INCAR}} file		The LTMP2 calculation can simply be performed using the following {{TAG\|INCAR}} file
	ALGO = ACFDTRK		{{TAGBL\|ALGO}} = ACFDTRK
	LMP2LT = .TRUE.		{{TAGBL\|LMP2LT}} = .TRUE.
	NOMEGA = # number of tau points (see below)		{{TAGBL\|NOMEGA}} = # number of tau points (see below)
	NBANDS = # same ~~valule~~ as in the Hartree-Fock ~~unoccupieds~~ step ( = number of plane-waves)		{{TAGBL\|NBANDS}} = # same value as in the Hartree-Fock unoccupied step ( = number of plane-waves)
	ENCUT = # same value as in the Hartree-Fock step		{{TAGBL\|ENCUT}} = # same value as in the Hartree-Fock step
	LORBITALREAL = .TRUE.		{{TAGBL\|LORBITALREAL}} = .TRUE.
	PRECFOCK = Fast		{{TAGBL\|PRECFOCK}} = Fast
	KPAR = # parallelization (see below)		{{TAGBL\|KPAR}} = # parallelization (see below)
	Make sure that VASP reads the WAVECAR file from the [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]] step. The setting for [[PRECFOCK\|PRECFOCK]] is strongly recommended, since the code heavily relies on real space grid FFTs.		Make sure that VASP reads the WAVECAR file from the [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]] step. The setting for [[PRECFOCK\|PRECFOCK]] is strongly recommended, since the code heavily relies on real space grid FFTs.

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	</math>		</math>

	Usually it is sufficient to set NOMEGA to 6. For materials with a small bandgap it is worth checking if the MP2 energy changes with increasing NOMEGA (e.g. 8 or 10). Note, that the MP2 energy diverges with 1/bandgap, independent of NOMEGA.		Usually it is sufficient to set {{TAG\|NOMEGA}}=6. For materials with a small bandgap it is worth checking if the MP2 energy changes with increasing {{TAG\|NOMEGA}} (e.g. 8 or 10). Note, that the MP2 energy diverges with 1/bandgap, independent of {{TAG\|NOMEGA}}.

	== Parallelization ==		== Parallelization ==

Tobias at 14:45, 31 January 2019

2019-01-31T14:45:40Z

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	LORBITALREAL = .TRUE.		LORBITALREAL = .TRUE.
	PRECFOCK = Fast		PRECFOCK = Fast
	KPAR = # parallelization ~~of G-sum~~ (see below)		KPAR = # parallelization (see below)
	Make sure that VASP reads the WAVECAR file from the [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]] step. The setting for [[PRECFOCK\|PRECFOCK]] is strongly recommended, since the code heavily relies on real space grid FFTs.		Make sure that VASP reads the WAVECAR file from the [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]] step. The setting for [[PRECFOCK\|PRECFOCK]] is strongly recommended, since the code heavily relies on real space grid FFTs.

Tobias at 14:45, 31 January 2019

2019-01-31T14:45:25Z

← Older revision		Revision as of 14:45, 31 January 2019
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	LORBITALREAL = .TRUE.		LORBITALREAL = .TRUE.
	PRECFOCK = Fast		PRECFOCK = Fast
			KPAR = # parallelization of G-sum (see below)
	Make sure that VASP reads the WAVECAR file from the [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]] step. The setting for [[PRECFOCK\|PRECFOCK]] is strongly recommended, since the code heavily relies on real space grid FFTs.		Make sure that VASP reads the WAVECAR file from the [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]] step. The setting for [[PRECFOCK\|PRECFOCK]] is strongly recommended, since the code heavily relies on real space grid FFTs.

Tobias at 16:40, 28 January 2019

2019-01-28T16:40:32Z

← Older revision		Revision as of 16:40, 28 January 2019
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	On this page, we explain how to perform a calculation using the '''LTMP2'''<ref name="schaefer2017"/> algorithm. Make sure you successfully completed the preparation steps [[MP2 ground state calculation#Preparation:_the_Hartree-Fock_ground_state\|Hartree-Fock ground state]] and [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]].		On this page, we explain how to perform a calculation using the '''LTMP2'''<ref name="schaefer2017"/> algorithm. Make sure you successfully completed the preparation steps [[MP2 ground state calculation#Preparation:_the_Hartree-Fock_ground_state\|Hartree-Fock ground state]] and [[MP2 ground state calculation#Calculating_the_unoccupied_Hartree-Fock_orbitals\|Hartree-Fock virtuals]].

	NOTE: If you use this algorithm, please cite reference <ref name="schaefer2017"/> in your publication in addition to the standard VASP reference.		'''NOTE:''' ''If you use this algorithm, please cite reference <ref name="schaefer2017"/> in your publication in addition to the standard VASP reference.''

	== The INCAR file ==		== The INCAR file ==