LSELFENERGY - Revision history

Singraber at 07:48, 24 October 2025

2025-10-24T07:48:04Z

← Older revision		Revision as of 07:48, 24 October 2025
Line 5:		Line 5:
	----		----

	* If {{~~TAGO~~\|LSELFENERGY\|.FALSE.}} (default), quasi-particle (QP) shifts are evaluated.		* If {{TAG\|LSELFENERGY\|.FALSE.}} (default), quasi-particle (QP) shifts are evaluated.
	<div style="padding-left: {{{3\|1.5em}}}"><pre>QP shifts <psi_nk\| G(iteration)W_0 \|psi_nk>: iteration 1		<div style="padding-left: {{{3\|1.5em}}}"><pre>QP shifts <psi_nk\| G(iteration)W_0 \|psi_nk>: iteration 1
	for sc-GW calculations column KS-energies equals QP-energies in previous step		for sc-GW calculations column KS-energies equals QP-energies in previous step
Line 20:		Line 20:
	6 0.4603 -0.4663 -13.7603 -12.5200 -18.1532 0.7471 2.0000 0.2167</pre></div>		6 0.4603 -0.4663 -13.7603 -12.5200 -18.1532 0.7471 2.0000 0.2167</pre></div>

	* If {{~~TAGO~~\|LSELFENERGY\|.TRUE.}}, the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated and printed to {{FILE\|vasprun.xml}}. An example output looks like the following:		* If {{TAG\|LSELFENERGY\|.TRUE.}}, the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated and printed to {{FILE\|vasprun.xml}}. An example output looks like the following:
	<div style="padding-left: {{{3\|1.5em}}}"><pre><varray name="selfenergy" >		<div style="padding-left: {{{3\|1.5em}}}"><pre><varray name="selfenergy" >
	<v> -150.00000000 -25.40060536 0.24429448 </v>		<v> -150.00000000 -25.40060536 0.24429448 </v>

Huebsch at 10:30, 20 February 2024

2024-02-20T10:30:26Z

Huebsch at 10:14, 20 February 2024

2024-02-20T10:14:40Z

Show changes

Kaltakm at 15:48, 19 January 2024

2024-01-19T15:48:27Z

← Older revision		Revision as of 15:48, 19 January 2024
Line 37:		Line 37:
	<v> 1.3058951128526406 -23.7949927690568188 -0.1482973553314607</v>		<v> 1.3058951128526406 -23.7949927690568188 -0.1482973553314607</v>
	...		...
			Here the number of evaluated frequency points depends on {{TAG\|NOMEGA}}.

	== Related tags and articles ==		== Related tags and articles ==

Kaltakm at 15:39, 19 January 2024

2024-01-19T15:39:55Z

← Older revision		Revision as of 15:39, 19 January 2024
Line 26:		Line 26:
	-150.0000000 -25.4006054 0.2442945		-150.0000000 -25.4006054 0.2442945
	-147.0000000 -25.4546849 0.2685030		-147.0000000 -25.4546849 0.2685030
	-144.0000000 -25.5088867 0.2923888		-144.0000000 -25.5088867 0.2923888
	~~-141.0000000 -25.5724017~~ ~~0.3182992~~		...
	~~-138~~.~~0000000 -25~~.~~6566991 0~~.~~3488243~~

	For [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms\|low-scaling GW algorithms]], the QP-energies are evaluated and printed to {{FILE\|OUTCAR}}. In contrast, the {{FILE\|vasprun.xml}} file now contains the self-energy on the imaginary frequency axis for the points selected by the Minimax routines.{{cite\|Kaltak:PRB:2020}}		For [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms\|low-scaling GW algorithms]], the QP-energies are evaluated and printed to {{FILE\|OUTCAR}}. In contrast, the {{FILE\|vasprun.xml}} file now contains the self-energy on the imaginary frequency axis for the points selected by the Minimax routines.{{cite\|Kaltak:PRB:2020}}
Line 36:		Line 35:
	<v> 0.4718033117773284 -23.7968260788831572 -0.0537856829291801</v>		<v> 0.4718033117773284 -23.7968260788831572 -0.0537856829291801</v>
	<v> 0.8108804505648752 -23.7966749072893577 -0.0932103588740998</v>		<v> 0.8108804505648752 -23.7966749072893577 -0.0932103588740998</v>
	<v> 1.3058951128526406 -23.7949927690568188 -0.1482973553314607</v>		<v> 1.3058951128526406 -23.7949927690568188 -0.1482973553314607</v>
	~~<v> 2.1616482542623916 -23.7921058303676887 -0.2470758790247204</v>~~		...
	~~<v> 3.6372262687376478 -23.7825873053684020 -0.4111711809933788</v>~~
	~~<v> 6.1572524458284397 -23.7562330026939037 -0.6862644804414386</v>~~
	~~<v> 10.4458809010631466 -23.6861995575805615 -1.1139887498173913</v>~~
	~~<v> 17.7373281646108936 -23.5154602832639554 -1.7122889854756296</v>~~
	~~<v> 30.1392107400380986 -23~~.~~1716399068676573 -2~~.~~3599264180626154</v>~~
	~~<v> 51~~.~~2816820975773950 -22.6679255500786283 -2.7462077343732290</v>~~
	~~<v> 87.5780737595646173 -22.2199967867212642 -2.6063639556025358</v>~~
	~~<v> 151.1768278275650630 -22.0329848780527975 -2.0630479642536832</v>~~
	~~<v> 269.5184760634006125 -22.0597709090896785 -1.4098946458330412</v>~~
	~~<v> 534.4278992221115914 -22.1521338396994736 -0.8036610810760945</v>~~
	~~<v> 1756.7272624180855018 -22.2172782384523479 -0.2601414825403291</v>~~
	~~</varray>~~

	== Related tags and articles ==		== Related tags and articles ==

Kaltakm at 15:39, 19 January 2024

2024-01-19T15:39:14Z

@@ Line 32: / Line 32: @@
 For [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms|low-scaling GW algorithms]], the QP-energies are evaluated and printed to {{FILE|OUTCAR}}. In contrast, the {{FILE|vasprun.xml}} file now contains the self-energy on the imaginary frequency axis for the points selected by the Minimax routines.{{cite|Kaltak:PRB:2020}}
+ <varray name="selfenergy along imaginary axis" >
 == Related tags and articles ==

Kaltakm at 15:37, 19 January 2024

2024-01-19T15:37:57Z

← Older revision		Revision as of 15:37, 19 January 2024
Line 7:		Line 7:
	If {{TAG\|LSELFENERGY}}=''.FALSE.'', QP shifts are evaluated. This is the default behavior.		If {{TAG\|LSELFENERGY}}=''.FALSE.'', QP shifts are evaluated. This is the default behavior.

	If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. QP shifts are printed to {{FILE\|OUTCAR}} ~~for~~ [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms\|low-scaling GW algorithms]], ~~otherwise~~ the QP-~~calculation is bypassed~~.		If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated and printed to {{FILE\|vasprun.xml}}. An example output looks like the following:
			<varray name="selfenergy" >
			<v> -150.00000000 -25.40060536 0.24429448 </v>
			<v> -149.70000000 -25.40600800 0.24673910 </v>
			<v> -149.40000000 -25.41141065 0.24918372 </v>
			<v> -149.10000000 -25.41681330 0.25162834 </v>
			<v> -148.80000000 -25.42221682 0.25406890 </v>
			<v> -148.50000000 -25.42762671 0.25647992 </v>
			<v> -148.20000000 -25.43303731 0.25888834 </v>

			If quartic-scaling GW algorithms are selected, e.g. {{TAG\|ALGO}}=EVGW0, the first column corresponds to points on the real-frequency axis. The second and third column are the real and imaginary parts of the self-energy at a given k-point and band index. In this case the evaluation of QP shifts is also bypassed and a small set of self-energy points are printed to {{FILE\|OUTCAR}} instead, similar to the following output
			calculating selfenergy CALC_SELFENERGY_LINEAR between w=-150.00 150.00

			k-point 1 : 0.0000 0.0000 0.0000
			band No. band energies occupation

			1 -11.7125 2.00000 selfenergy along real axis
			-150.0000000 -25.4006054 0.2442945
			-147.0000000 -25.4546849 0.2685030
			-144.0000000 -25.5088867 0.2923888
			-141.0000000 -25.5724017 0.3182992
			-138.0000000 -25.6566991 0.3488243

			For [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms\|low-scaling GW algorithms]], the QP-energies are evaluated and printed to {{FILE\|OUTCAR}}. In contrast, the {{FILE\|vasprun.xml}} file now contains the self-energy on the imaginary frequency axis for the points selected by the Minimax routines.{{cite\|Kaltak:PRB:2020}}

Kaltakm at 15:25, 19 January 2024

2024-01-19T15:25:04Z

← Older revision		Revision as of 15:25, 19 January 2024
Line 5:		Line 5:
	----		----

	If {{TAG\|LSELFENERGY}}=''.FALSE.'', QP shifts are evaluated. This is the default behavior.		If {{TAG\|LSELFENERGY}}=''.FALSE.'', QP shifts are evaluated. This is the default behavior.

			If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. QP shifts are printed to {{FILE\|OUTCAR}} for [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms\|low-scaling GW algorithms]], otherwise the QP-calculation is bypassed.


	If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. Evaluation of QP shifts is bypassed in this case.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|GW calculations}}		* for a practical guide to [[GW calculations]]
			* {{TAG\|ALGO}} for response functions and ''RPA'' calculations
			* {{TAG\|LFINITE_TEMPERATURE}} finite temperature formalism
			* {{TAG\|NOMEGA}} number of real or imaginary frequency points

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

Huebsch at 10:05, 19 July 2022

2022-07-19T10:05:58Z

← Older revision		Revision as of 10:05, 19 July 2022
Line 1:		Line 1:
	{{TAGDEF\|LSELFENERGY\|[logical]\|.FALSE.}}		{{TAGDEF\|LSELFENERGY\|[logical]\|.FALSE.}}

	Description: ~~This tag controls~~ whether the frequency dependent self-energy is calculated or not.		Description: Controls whether the frequency-dependent self-energy is calculated or not.

	----		----
Line 15:		Line 15:
	----		----

	[[Category:INCAR tag]][[Category:Many-~~Body Perturbation Theory~~]][[Category:GW]]		[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]]

Karsai at 14:41, 8 April 2022

2022-04-08T14:41:40Z

← Older revision		Revision as of 14:41, 8 April 2022
Line 9:		Line 9:
	If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. Evaluation of QP shifts is bypassed in this case.		If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. Evaluation of QP shifts is bypassed in this case.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|GW calculations}}		{{TAG\|GW calculations}}

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	----		----

	[[Category:INCAR]][[Category:Many-Body Perturbation Theory]][[Category:GW]]		[[Category:INCAR tag]][[Category:Many-Body Perturbation Theory]][[Category:GW]]

← Older revision		Revision as of 15:25, 19 January 2024
Line 5:		Line 5:
	----		----

	If {{TAG\|LSELFENERGY}}=''.FALSE.'', QP shifts are evaluated. This is the default behavior.		If {{TAG\|LSELFENERGY}}=''.FALSE.'', QP shifts are evaluated. This is the default behavior.

			If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. QP shifts are printed to {{FILE\|OUTCAR}} for [[Practical_guide_to_GW_calculations#Low_scaling_GW_algorithms\|low-scaling GW algorithms]], otherwise the QP-calculation is bypassed.


	If {{TAG\|LSELFENERGY}}=''.TRUE.'', the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated. Evaluation of QP shifts is bypassed in this case.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|GW calculations}}		* for a practical guide to [[GW calculations]]
			* {{TAG\|ALGO}} for response functions and ''RPA'' calculations
			* {{TAG\|LFINITE_TEMPERATURE}} finite temperature formalism
			* {{TAG\|NOMEGA}} number of real or imaginary frequency points

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

← Older revision		Revision as of 10:30, 20 February 2024
Line 6:		Line 6:

	* If {{TAGO\|LSELFENERGY\|.FALSE.}} (default), quasi-particle (QP) shifts are evaluated.		* If {{TAGO\|LSELFENERGY\|.FALSE.}} (default), quasi-particle (QP) shifts are evaluated.
	QP shifts <psi_nk\| G(iteration)W_0 \|psi_nk>: iteration 1		<div style="padding-left: {{{3\|1.5em}}}"><pre>QP shifts <psi_nk\| G(iteration)W_0 \|psi_nk>: iteration 1
	for sc-GW calculations column KS-energies equals QP-energies in previous step		for sc-GW calculations column KS-energies equals QP-energies in previous step
	and V_xc(KS)= KS-energies - (<T + V_ion + V_H > + <T+V_H+V_ion>^1 + <V_x>^1)		and V_xc(KS)= KS-energies - (<T + V_ion + V_H > + <T+V_H+V_ion>^1 + <V_x>^1)
Line 18:		Line 18:
	4 -2.0901 -3.4347 -15.7660 -14.2799 -21.7439 0.9048 2.0000 0.6914		4 -2.0901 -3.4347 -15.7660 -14.2799 -21.7439 0.9048 2.0000 0.6914
	5 0.4603 -0.4663 -13.7603 -12.5200 -18.1532 0.7471 2.0000 0.2167		5 0.4603 -0.4663 -13.7603 -12.5200 -18.1532 0.7471 2.0000 0.2167
	6 0.4603 -0.4663 -13.7603 -12.5200 -18.1532 0.7471 2.0000 0.2167		6 0.4603 -0.4663 -13.7603 -12.5200 -18.1532 0.7471 2.0000 0.2167</pre></div>

	* If {{TAGO\|LSELFENERGY\|.TRUE.}}, the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated and printed to {{FILE\|vasprun.xml}}. An example output looks like the following:		* If {{TAGO\|LSELFENERGY\|.TRUE.}}, the frequency dependent self-energy <math> \langle \psi_{n {\mathbf{k}}} \| \Sigma(\omega) \|\psi_{n {\mathbf{k}}} \rangle </math> is evaluated and printed to {{FILE\|vasprun.xml}}. An example output looks like the following:
	<varray name="selfenergy" >		<div style="padding-left: {{{3\|1.5em}}}"><pre><varray name="selfenergy" >
	<v> -150.00000000 -25.40060536 0.24429448 </v>		<v> -150.00000000 -25.40060536 0.24429448 </v>
	<v> -149.70000000 -25.40600800 0.24673910 </v>		<v> -149.70000000 -25.40600800 0.24673910 </v>
Line 28:		Line 28:
	<v> -148.80000000 -25.42221682 0.25406890 </v>		<v> -148.80000000 -25.42221682 0.25406890 </v>
	<v> -148.50000000 -25.42762671 0.25647992 </v>		<v> -148.50000000 -25.42762671 0.25647992 </v>
	<v> -148.20000000 -25.43303731 0.25888834 </v>		<v> -148.20000000 -25.43303731 0.25888834 </v></pre></div>
	To print the self-energy is a slight extra computational effort since, within the GW algorithms, the self-energy is usually just evaluated near KS eigenenergies <math>\epsilon_{nk}</math> and not the entire frequency range.		:To print the self-energy is a slight extra computational effort since, within the GW algorithms, the self-energy is usually just evaluated near KS eigenenergies <math>\epsilon_{nk}</math> and not the entire frequency range.
	{{NB\|mind\|In quartic-scaling GW the self-energy is given on the real-frequency axis, while for low-scaling GW the self-energy is given on the imaginary-frequency axis.}}		{{NB\|mind\|In quartic-scaling GW the self-energy is given on the real-frequency axis, while for low-scaling GW the self-energy is given on the imaginary-frequency axis.\|:}}

	== Format ==		== Format ==