Practical guide to GW calculations - Revision history

Csheldon: /* Optional: RPA Forces */

2026-01-29T08:59:21Z

Optional: RPA Forces

← Older revision		Revision as of 08:59, 29 January 2026
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	-0.00958461 -0.00958461 0.13485779 0.04179056 0.04179056 0.00283088		-0.00958461 -0.00958461 0.13485779 0.04179056 0.04179056 0.00283088
	0.25787833 0.25787833 0.22191754 -0.04337198 -0.04337198 0.00431513		0.25787833 0.25787833 0.22191754 -0.04337198 -0.04337198 0.00431513
	{{NB\|tip\|Use {{TAG\|LFOCKSTD}} to improve total energies and RPA forces as of version 6.5.2.}}		{{NB\|tip\|Use {{TAG\|LFOCKSTD}} to improve total energies and RPA forces as of version 6.6.0.}}
	{{NB\|warning\|Currently RPA forces for metallic systems are not supported.}}		{{NB\|warning\|Currently RPA forces for metallic systems are not supported.}}
	</span>		</span>

Kaltakm: /* Related tags and articles */

2025-05-02T13:09:39Z

Kaltakm: /* Optional: RPA Forces */

2025-05-02T13:07:59Z

Optional: RPA Forces

← Older revision		Revision as of 13:07, 2 May 2025
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	-0.00958461 -0.00958461 0.13485779 0.04179056 0.04179056 0.00283088		-0.00958461 -0.00958461 0.13485779 0.04179056 0.04179056 0.00283088
	0.25787833 0.25787833 0.22191754 -0.04337198 -0.04337198 0.00431513		0.25787833 0.25787833 0.22191754 -0.04337198 -0.04337198 0.00431513
			{{NB\|tip\|Use {{TAG\|LFOCKSTD}} to improve total energies and RPA forces as of version 6.5.2.}}
	{{NB\|warning\|Currently RPA forces for metallic systems are not supported.}}		{{NB\|warning\|Currently RPA forces for metallic systems are not supported.}}
	</span>		</span>
	<span id="EVGW0R">		<span id="EVGW0R">

	== Low scaling, partially self-consistent GW calculations: EVGW<sub>0</sub>R==		== Low scaling, partially self-consistent GW calculations: EVGW<sub>0</sub>R==
	{{NB\|mind\|available as of vasp 6.4.0}}		{{NB\|mind\|available as of vasp 6.4.0}}

Kaltakm: /* Output description */

2024-10-18T14:21:55Z

Output description

← Older revision		Revision as of 14:21, 18 October 2024
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	* <code>QP-e(linear)</code> quasiparticle energies obtained from linearizing frequency dependence of diagonal self-energy around KS energies		* <code>QP-e(linear)</code> quasiparticle energies obtained from linearizing frequency dependence of diagonal self-energy around KS energies
	* <code>Z</code> renormalization factor obtained from five-point stencil for derivative of self-energy w.r.t. frequency		* <code>Z</code> renormalization factor obtained from five-point stencil for derivative of self-energy w.r.t. frequency
	* <code>QP-e(zeros)</code> quasiparticle energies obtained from full frequency dependence of self-energy, i.e. real part of complex pole of Green's function		* <code>QP-e(zeros)</code> quasiparticle energies obtained from full frequency dependence of self-energy, i.e. real part of complex pole <math>\omega</math> of Green's function
	* <code>Z</code> renormalization factor obtained from central difference for derivative of self-energy w.r.t. frequency		* <code>Z</code> renormalization factor obtained from central difference for derivative of self-energy w.r.t. frequency
	* <code>occupation</code> occupation number for band at given k-point		* <code>occupation</code> occupation number for band at given k-point
	* <code>Imag(E_QP)</code> imaginary part of complex pole ~~reported in~~ <~~code~~>~~QP-e(zeros)~~</~~code~~>), i.e. measure for inverse lifetime of quasi-particle		* <code>Imag(E_QP)</code> imaginary part of complex pole <math>\omega</math>, i.e. measure for inverse lifetime of quasi-particle
	* <code>QP_DIFF</code> difference of QP energies (of linearized self-energy) obtained from Eq. 77 of Liu et. al.{{cite\|liu:prb:2016}} and M. Grumets thesis{{cite\|grumet:thesis:2017}}.		* <code>QP_DIFF</code> difference of QP energies (of linearized self-energy) obtained from Eq. 77 of Liu et. al.{{cite\|liu:prb:2016}} and M. Grumets thesis{{cite\|grumet:thesis:2017}}.
	</span>		</span>

Kaltakm: /* Output description */

2024-10-18T13:34:06Z

Output description

← Older revision		Revision as of 13:34, 18 October 2024
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	* <code>occupation</code> occupation number for band at given k-point		* <code>occupation</code> occupation number for band at given k-point
	* <code>Imag(E_QP)</code> imaginary part of complex pole reported in <code>QP-e(zeros)</code>), i.e. measure for inverse lifetime of quasi-particle		* <code>Imag(E_QP)</code> imaginary part of complex pole reported in <code>QP-e(zeros)</code>), i.e. measure for inverse lifetime of quasi-particle
	* <code>QP_DIFF</code> difference of QP energies (of linearized self-energy) obtained from Eq. 77 of Liu et. al.{{cite\|liu:prb:2016}} and M. Grumets thesis.{{cite\|grumet:thesis:2017}}.		* <code>QP_DIFF</code> difference of QP energies (of linearized self-energy) obtained from Eq. 77 of Liu et. al.{{cite\|liu:prb:2016}} and M. Grumets thesis{{cite\|grumet:thesis:2017}}.
	</span>		</span>
	</span>		</span>

Kaltakm: /* Low scaling, single shot GW calculations: G0W0R */

2024-10-18T13:33:44Z

Low scaling, single shot GW calculations: G0W0R

← Older revision		Revision as of 13:33, 18 October 2024
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	These roots represent the poles of the Green's function in the spectral representation.		These roots represent the poles of the Green's function in the spectral representation.

			<span id=OutputGW>
			=== Output description ===
			The meaning of each column is explained briefly in the following.

			* <code>band No.</code> the band index of KS orbital at given k-point
			* <code>KS-energies</code> eigenenergies corresponding to band index
			* <code>sigma(KS)</code> diagonal matrix elements of self-energy evaluated at KS energies
			* <code>QP-e(linear)</code> quasiparticle energies obtained from linearizing frequency dependence of diagonal self-energy around KS energies
			* <code>Z</code> renormalization factor obtained from five-point stencil for derivative of self-energy w.r.t. frequency
			* <code>QP-e(zeros)</code> quasiparticle energies obtained from full frequency dependence of self-energy, i.e. real part of complex pole of Green's function
			* <code>Z</code> renormalization factor obtained from central difference for derivative of self-energy w.r.t. frequency
			* <code>occupation</code> occupation number for band at given k-point
			* <code>Imag(E_QP)</code> imaginary part of complex pole reported in <code>QP-e(zeros)</code>), i.e. measure for inverse lifetime of quasi-particle
			* <code>QP_DIFF</code> difference of QP energies (of linearized self-energy) obtained from Eq. 77 of Liu et. al.{{cite\|liu:prb:2016}} and M. Grumets thesis.{{cite\|grumet:thesis:2017}}.
			</span>
	</span>		</span>

Kaltakm: /* Low scaling, single shot GW calculations: G0W0R */

2024-10-18T12:01:40Z

Low scaling, single shot GW calculations: G0W0R

← Older revision		Revision as of 12:01, 18 October 2024
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	These roots represent the poles of the Green's function in the spectral representation.		These roots represent the poles of the Green's function in the spectral representation.
	</span>		</span>

	<span id=RPAFORCES>		<span id=RPAFORCES>

	== Optional: RPA Forces ==		== Optional: RPA Forces ==
	Optionally, RPA forces can be calculated by adding following line to the {{TAGBL\|INCAR}}:		Optionally, RPA forces can be calculated by adding following line to the {{TAGBL\|INCAR}}:

Huebsch at 09:01, 21 February 2024

2024-02-21T09:01:02Z

← Older revision		Revision as of 09:01, 21 February 2024
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	[[Category:Many-body perturbation theory]][[Category:GW]][[Category:Howto~~]][[Category:VASP6~~]][[Category:Low-scaling GW and RPA]]		[[Category:Many-body perturbation theory]][[Category:GW]][[Category:Howto]][[Category:Low-scaling GW and RPA]]

Kaltakm: /* Related tags and articles */

2024-01-19T15:22:54Z

Ftran at 12:14, 12 October 2023

2023-10-12T12:14:44Z

← Older revision		Revision as of 12:14, 12 October 2023
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	The [[The GW approximation of Hedin's equations\|GW approximation]] is an approximation to the self-energy. GW calculations are available as of VASP.5.X. For details on the implementation and use of the ''GW'' routines, we recommend the papers by Shishkin ''et al.'' {{cite\|shishkin:prb:2006}}{{cite\|shishkin:prb:2007}}{{cite\|shishkin:prl:2007}}and Fuchs ''et al.''{{cite\|fuchs:prb:2007}}		The [[The GW approximation of Hedin's equations\|GW approximation]] is an approximation to the self-energy. GW calculations are available as of VASP.5.X. For details on the implementation and use of the ''GW'' routines, we recommend the papers by Shishkin ''et al.'' {{cite\|shishkin:prb:2006}}{{cite\|shishkin:prb:2007}}{{cite\|shishkin:prl:2007}} and Fuchs ''et al.''{{cite\|fuchs:prb:2007}}

	<span id="GW_in_one_go">		<span id="GW_in_one_go">

← Older revision		Revision as of 13:09, 2 May 2025
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	* {{TAG\|NBANDS_WAVE}}, number of bands written to {{FILE\|WAVECAR}} in all-in-one mode		* {{TAG\|NBANDS_WAVE}}, number of bands written to {{FILE\|WAVECAR}} in all-in-one mode
	* {{TAG\|LSINGLES}}, singles contribution to correlation energy		* {{TAG\|LSINGLES}}, singles contribution to correlation energy
			* {{TAG\|LFOCKSTD}} exact one-centre terms in EXX part of total energy and RPA forces
	{{sc\|GW calculations\|Examples\|Examples that use this tag}}		{{sc\|GW calculations\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 15:22, 19 January 2024
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	* {{TAG\|NBANDSEXACT}}, number of KS bands in all-in-one mode		* {{TAG\|NBANDSEXACT}}, number of KS bands in all-in-one mode
	* {{TAG\|NBANDS_WAVE}}, number of bands written to {{FILE\|WAVECAR}} in all-in-one mode		* {{TAG\|NBANDS_WAVE}}, number of bands written to {{FILE\|WAVECAR}} in all-in-one mode
			* {{TAG\|LSINGLES}}, singles contribution to correlation energy
	{{sc\|GW calculations\|Examples\|Examples that use this tag}}		{{sc\|GW calculations\|Examples\|Examples that use this tag}}