DFT-D2 - Revision history

Ftran at 15:18, 19 December 2025

2025-12-19T15:18:20Z

Ftran at 14:34, 6 March 2025

2025-03-06T14:34:17Z

← Older revision		Revision as of 14:34, 6 March 2025
Line 1:		Line 1:
	In the DFT-D2 method of Grimme,{{cite\|grimme:jcc:06}} ~~activated by setting {{TAG\|IVDW}}=1 or 10 (or the obsolete {{TAG\|LVDW}}=''.TRUE.''),~~ the correction term takes the form:		In the DFT-D2 method of Grimme{{cite\|grimme:jcc:06}} the correction term takes the form:

	:<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}} f_{d,6}({r}_{ij,\mathbf{L}}) </math>		:<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}} f_{d,6}({r}_{ij,\mathbf{L}}) </math>
Line 17:		Line 17:
	whereby the global scaling parameter <math>s_6</math> has been optimized for several different DFT functionals such as PBE (<math>s_6=0.75</math>), BLYP (<math>s_6=1.2</math>) or B3LYP (<math>s_6=1.05</math>). The parameter <math>s_R</math> is usually fixed at 1.00.		whereby the global scaling parameter <math>s_6</math> has been optimized for several different DFT functionals such as PBE (<math>s_6=0.75</math>), BLYP (<math>s_6=1.2</math>) or B3LYP (<math>s_6=1.05</math>). The parameter <math>s_R</math> is usually fixed at 1.00.

	Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):		The performance of PBE-D2 method in optimization of various crystalline systems has been tested systematically in reference {{cite\|bucko:jpca:10}}.
			{{NB\|important\|It is recommended to use the more advanced and more accurate method {{TAG\|DFT-D3}}.{{cite\|grimme:jcp:10}}}}

			== Usage ==

			The DFT-D2 method is activated by setting {{TAG\|IVDW}}=1 or 10 (or the obsolete {{TAG\|LVDW}}=''.TRUE.''). Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):

	*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions		*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions
Line 27:		Line 32:
	*{{TAG\|VDW_R0}}=[real array] : <math>R_0</math> parameters (<math>\AA</math>) for each species defined in the {{TAG\|POSCAR}} file		*{{TAG\|VDW_R0}}=[real array] : <math>R_0</math> parameters (<math>\AA</math>) for each species defined in the {{TAG\|POSCAR}} file
	*{{TAG\|LVDW_EWALD}}=''.FALSE.'' : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG\|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)		*{{TAG\|LVDW_EWALD}}=''.FALSE.'' : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG\|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)

	~~The performance of PBE-D2 method in optimization of various crystalline systems has been tested systematically in reference {{cite\|bucko:jpca:10}}.~~

	~~{{NB\|important\|It is recommended to use the more advanced and more accurate method {{TAG\|DFT-D3}}.{{cite\|grimme:jcp:10}}}}~~

	{{NB\|mind\|		{{NB\|mind\|

Ftran at 10:23, 28 February 2025

2025-02-28T10:23:48Z

← Older revision		Revision as of 10:23, 28 February 2025
Line 56:		Line 56:

	----		----
	[[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]][[Category:Theory]]		[[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]][[Category:Theory]][[Category:Howto]]

Ftran at 14:28, 24 February 2025

2025-02-24T14:28:43Z

← Older revision		Revision as of 14:28, 24 February 2025
Line 1:		Line 1:
	In the DFT-D2 method of Grimme{{cite\|grimme:jcc:06}}, the correction term takes the form:		In the DFT-D2 method of Grimme,{{cite\|grimme:jcc:06}} activated by setting {{TAG\|IVDW}}=1 or 10 (or the obsolete {{TAG\|LVDW}}=''.TRUE.''), the correction term takes the form:

	:<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}} f_{d,6}({r}_{ij,\mathbf{L}}) </math>		:<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}} f_{d,6}({r}_{ij,\mathbf{L}}) </math>
Line 15:		Line 15:
	:<math>f_{d,6}(r_{ij}) = \frac{s_6}{1+e^{-d(r_{ij}/(s_R\,R_{0ij})-1)}}</math>		:<math>f_{d,6}(r_{ij}) = \frac{s_6}{1+e^{-d(r_{ij}/(s_R\,R_{0ij})-1)}}</math>

	whereby the global scaling parameter <math>s_6</math> has been optimized for several different DFT functionals such as PBE (<math>s_6=0.75</math>), BLYP (<math>s_6=1.2</math>) or B3LYP (<math>s_6=1.05</math>). The parameter <math>s_R</math> is usually fixed at 1.00. ~~The DFT-D2 method can be activated by setting {{TAG\|IVDW}}=''1\|10'' or by specifying {{TAG\|LVDW}}=''.TRUE.'' (this parameter is obsolete as of VASP.5.3.3).~~ Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):		whereby the global scaling parameter <math>s_6</math> has been optimized for several different DFT functionals such as PBE (<math>s_6=0.75</math>), BLYP (<math>s_6=1.2</math>) or B3LYP (<math>s_6=1.05</math>). The parameter <math>s_R</math> is usually fixed at 1.00.

			Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):

	*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions		*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions

Schlipf: /* Related tags and articles */

2024-06-13T20:14:04Z

Schlipf: /* Related tags and articles */

2024-06-13T20:13:44Z

Ftran at 08:52, 19 October 2023

2023-10-19T08:52:39Z

← Older revision		Revision as of 08:52, 19 October 2023
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	{{TAG\|LVDW_EWALD}},		{{TAG\|LVDW_EWALD}},
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
			{{TAG\|DFT-ulg}},
	{{TAG\|DFT-D3}}		{{TAG\|DFT-D3}}

Ftran at 15:06, 12 October 2023

2023-10-12T15:06:04Z

← Older revision		Revision as of 15:06, 12 October 2023
Line 30:		Line 30:
	{{NB\|important\|It is recommended to use the more advanced and more accurate method {{TAG\|DFT-D3}}.{{cite\|grimme:jcp:10}}}}		{{NB\|important\|It is recommended to use the more advanced and more accurate method {{TAG\|DFT-D3}}.{{cite\|grimme:jcp:10}}}}

	{{NB\|mind\|The defaults for {{TAG\|VDW_C6}} and {{TAG\|VDW_R0}} are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in {{TAG\|INCAR}}.}}		{{NB\|mind\|
	~~{{NB\|mind\|~~The defaults for parameters controlling the damping function ({{TAG\|VDW_S6}}, {{TAG\|VDW_SR}}, {{TAG\|VDW_D}}) are available for the PBE ({{TAG\|GGA}}{{=}}PE), BP, revPBE, PBE0, TPSS, and B3LYP functionals. If any other functional is used in a DFT-D2 calculation, the value of {{TAG\|VDW_S6}} (or {{TAG\|VDW_SCALING}} in versions before VASP.5.3.4) has to be defined in {{TAG\|INCAR}}.}}		*The defaults for {{TAG\|VDW_C6}} and {{TAG\|VDW_R0}} are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in {{TAG\|INCAR}}.
	~~{{NB\|mind\|~~As of VASP.5.3.4, the default value for {{TAG\|VDW_RADIUS}} has been increased from 30 to 50 <math>\AA</math>.}}		*The defaults for parameters controlling the damping function ({{TAG\|VDW_S6}}, {{TAG\|VDW_SR}}, {{TAG\|VDW_D}}) are available for the PBE ({{TAG\|GGA}}{{=}}PE), BP, revPBE, PBE0, TPSS, and B3LYP functionals. If any other functional is used in a DFT-D2 calculation, the value of {{TAG\|VDW_S6}} (or {{TAG\|VDW_SCALING}} in versions before VASP.5.3.4) has to be defined in {{TAG\|INCAR}}.
	~~{{NB\|mind\|~~Ewald's summation in the calculation of <math>E_{\mathrm{disp}}</math> calculation (controlled via {{TAG\|LVDW_EWALD}}) is implemented according to reference {{cite\|kerber:jcc:08}} and is available as of VASP.5.3.4.}}		*As of VASP.5.3.4, the default value for {{TAG\|VDW_RADIUS}} has been increased from 30 to 50 <math>\AA</math>.
			*Ewald's summation in the calculation of <math>E_{\mathrm{disp}}</math> calculation (controlled via {{TAG\|LVDW_EWALD}}) is implemented according to reference {{cite\|kerber:jcc:08}} and is available as of VASP.5.3.4.}}

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

Ftran at 19:43, 1 February 2023

2023-02-01T19:43:57Z

← Older revision		Revision as of 19:43, 1 February 2023
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	{{TAG\|LVDW_EWALD}},		{{TAG\|LVDW_EWALD}},
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
	{{TAG\|DFT-D3~~}},~~		{{TAG\|DFT-D3}}
	~~{{TAG\|Tkatchenko-Scheffler method}},~~
	~~{{TAG\|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},~~
	~~{{TAG\|Self-consistent screening in Tkatchenko-Scheffler method}},~~
	~~{{TAG\|Many-body dispersion energy}},~~
	~~{{TAG\|dDsC dispersion correction~~}}

	== References ==		== References ==

Tbucko at 10:48, 25 October 2022

2022-10-25T10:48:17Z

← Older revision		Revision as of 10:48, 25 October 2022
Line 31:		Line 31:

	{{NB\|mind\|The defaults for {{TAG\|VDW_C6}} and {{TAG\|VDW_R0}} are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in {{TAG\|INCAR}}.}}		{{NB\|mind\|The defaults for {{TAG\|VDW_C6}} and {{TAG\|VDW_R0}} are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in {{TAG\|INCAR}}.}}
	{{NB\|mind\|The defaults for parameters controlling the damping function ({{TAG\|VDW_S6}}, {{TAG\|VDW_SR}}, {{TAG\|VDW_D}}) are available ~~only~~ for the PBE ~~functional~~ ({{TAG\|GGA}}{{=}}PE). If a functional ~~other than PBE~~ is used in a DFT-D2 calculation, the value of {{TAG\|VDW_S6}} (or {{TAG\|VDW_SCALING}} in versions before VASP.5.3.4) has to be defined in {{TAG\|INCAR}}.}}		{{NB\|mind\|The defaults for parameters controlling the damping function ({{TAG\|VDW_S6}}, {{TAG\|VDW_SR}}, {{TAG\|VDW_D}}) are available for the PBE ({{TAG\|GGA}}{{=}}PE), BP, revPBE, PBE0, TPSS, and B3LYP functionals. If any other functional is used in a DFT-D2 calculation, the value of {{TAG\|VDW_S6}} (or {{TAG\|VDW_SCALING}} in versions before VASP.5.3.4) has to be defined in {{TAG\|INCAR}}.}}
	{{NB\|mind\|As of VASP.5.3.4, the default value for {{TAG\|VDW_RADIUS}} has been increased from 30 to 50 <math>\AA</math>.}}		{{NB\|mind\|As of VASP.5.3.4, the default value for {{TAG\|VDW_RADIUS}} has been increased from 30 to 50 <math>\AA</math>.}}
	{{NB\|mind\|Ewald's summation in the calculation of <math>E_{\mathrm{disp}}</math> calculation (controlled via {{TAG\|LVDW_EWALD}}) is implemented according to reference {{cite\|kerber:jcc:08}} and is available as of VASP.5.3.4.}}		{{NB\|mind\|Ewald's summation in the calculation of <math>E_{\mathrm{disp}}</math> calculation (controlled via {{TAG\|LVDW_EWALD}}) is implemented according to reference {{cite\|kerber:jcc:08}} and is available as of VASP.5.3.4.}}

← Older revision		Revision as of 14:34, 6 March 2025
Line 1:		Line 1:
	In the DFT-D2 method of Grimme,{{cite\|grimme:jcc:06}} ~~activated by setting {{TAG\|IVDW}}=1 or 10 (or the obsolete {{TAG\|LVDW}}=''.TRUE.''),~~ the correction term takes the form:		In the DFT-D2 method of Grimme{{cite\|grimme:jcc:06}} the correction term takes the form:

	:<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}} f_{d,6}({r}_{ij,\mathbf{L}}) </math>		:<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}} f_{d,6}({r}_{ij,\mathbf{L}}) </math>
Line 17:		Line 17:
	whereby the global scaling parameter <math>s_6</math> has been optimized for several different DFT functionals such as PBE (<math>s_6=0.75</math>), BLYP (<math>s_6=1.2</math>) or B3LYP (<math>s_6=1.05</math>). The parameter <math>s_R</math> is usually fixed at 1.00.		whereby the global scaling parameter <math>s_6</math> has been optimized for several different DFT functionals such as PBE (<math>s_6=0.75</math>), BLYP (<math>s_6=1.2</math>) or B3LYP (<math>s_6=1.05</math>). The parameter <math>s_R</math> is usually fixed at 1.00.

	Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):		The performance of PBE-D2 method in optimization of various crystalline systems has been tested systematically in reference {{cite\|bucko:jpca:10}}.
			{{NB\|important\|It is recommended to use the more advanced and more accurate method {{TAG\|DFT-D3}}.{{cite\|grimme:jcp:10}}}}

			== Usage ==

			The DFT-D2 method is activated by setting {{TAG\|IVDW}}=1 or 10 (or the obsolete {{TAG\|LVDW}}=''.TRUE.''). Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):

	*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions		*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) for pair interactions
Line 27:		Line 32:
	*{{TAG\|VDW_R0}}=[real array] : <math>R_0</math> parameters (<math>\AA</math>) for each species defined in the {{TAG\|POSCAR}} file		*{{TAG\|VDW_R0}}=[real array] : <math>R_0</math> parameters (<math>\AA</math>) for each species defined in the {{TAG\|POSCAR}} file
	*{{TAG\|LVDW_EWALD}}=''.FALSE.'' : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG\|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)		*{{TAG\|LVDW_EWALD}}=''.FALSE.'' : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG\|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)

	~~The performance of PBE-D2 method in optimization of various crystalline systems has been tested systematically in reference {{cite\|bucko:jpca:10}}.~~

	~~{{NB\|important\|It is recommended to use the more advanced and more accurate method {{TAG\|DFT-D3}}.{{cite\|grimme:jcp:10}}}}~~

	{{NB\|mind\|		{{NB\|mind\|

← Older revision		Revision as of 20:14, 13 June 2024
Line 47:		Line 47:
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
	{{TAG\|DFT-ulg}},		{{TAG\|DFT-ulg}},
	{{TAG\|DFT-D3}}		{{TAG\|DFT-D3}},
	[[DFT-D4]]		[[DFT-D4]]

← Older revision		Revision as of 20:13, 13 June 2024
Line 48:		Line 48:
	{{TAG\|DFT-ulg}},		{{TAG\|DFT-ulg}},
	{{TAG\|DFT-D3}}		{{TAG\|DFT-D3}}
			[[DFT-D4]]

	== References ==		== References ==

← Older revision		Revision as of 08:52, 19 October 2023
Line 46:		Line 46:
	{{TAG\|LVDW_EWALD}},		{{TAG\|LVDW_EWALD}},
	{{TAG\|IVDW}},		{{TAG\|IVDW}},
			{{TAG\|DFT-ulg}},
	{{TAG\|DFT-D3}}		{{TAG\|DFT-D3}}

← Older revision		Revision as of 15:18, 19 December 2025
Line 24:		Line 24:
	The DFT-D2 method is activated by setting {{TAG\|IVDW}}=1 or 10 (or the obsolete {{TAG\|LVDW}}=''.TRUE.''). Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):		The DFT-D2 method is activated by setting {{TAG\|IVDW}}=1 or 10 (or the obsolete {{TAG\|LVDW}}=''.TRUE.''). Optionally, the damping function and the vdW parameters can be controlled using the following flags (the given values are the default ones):

	*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in ~~<math>\AA</math>~~) for pair interactions		*{{TAG\|VDW_RADIUS}}=50.0 : cutoff radius (in Å) for pair interactions
	*{{TAG\|VDW_S6}}=0.75 : global scaling factor <math>s_6</math> (available in VASP.5.3.4 and later)		*{{TAG\|VDW_S6}}=0.75 : global scaling factor <math>s_6</math> (available in VASP.5.3.4 and later)
	*{{TAG\|VDW_SR}}=1.00 : scaling factor <math>s_R</math> (available in VASP.5.3.4 and later)		*{{TAG\|VDW_SR}}=1.00 : scaling factor <math>s_R</math> (available in VASP.5.3.4 and later)
Line 30:		Line 30:
	*{{TAG\|VDW_D}}=20.0 : damping parameter <math>d</math>		*{{TAG\|VDW_D}}=20.0 : damping parameter <math>d</math>
	*{{TAG\|VDW_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) for each species defined in the {{TAG\|POSCAR}} file		*{{TAG\|VDW_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) for each species defined in the {{TAG\|POSCAR}} file
	*{{TAG\|VDW_R0}}=[real array] : <math>R_0</math> parameters (~~<math>\AA</math>~~) for each species defined in the {{TAG\|POSCAR}} file		*{{TAG\|VDW_R0}}=[real array] : <math>R_0</math> parameters (Å) for each species defined in the {{TAG\|POSCAR}} file
	*{{TAG\|LVDW_EWALD}}=''.FALSE.'' : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG\|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)		*{{TAG\|LVDW_EWALD}}=''.FALSE.'' : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG\|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)

Line 36:		Line 36:
	*The defaults for {{TAG\|VDW_C6}} and {{TAG\|VDW_R0}} are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in {{TAG\|INCAR}}.		*The defaults for {{TAG\|VDW_C6}} and {{TAG\|VDW_R0}} are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in {{TAG\|INCAR}}.
	*The defaults for parameters controlling the damping function ({{TAG\|VDW_S6}}, {{TAG\|VDW_SR}}, {{TAG\|VDW_D}}) are available for the PBE ({{TAG\|GGA}}{{=}}PE), BP, revPBE, PBE0, TPSS, and B3LYP functionals. If any other functional is used in a DFT-D2 calculation, the value of {{TAG\|VDW_S6}} (or {{TAG\|VDW_SCALING}} in versions before VASP.5.3.4) has to be defined in {{TAG\|INCAR}}.		*The defaults for parameters controlling the damping function ({{TAG\|VDW_S6}}, {{TAG\|VDW_SR}}, {{TAG\|VDW_D}}) are available for the PBE ({{TAG\|GGA}}{{=}}PE), BP, revPBE, PBE0, TPSS, and B3LYP functionals. If any other functional is used in a DFT-D2 calculation, the value of {{TAG\|VDW_S6}} (or {{TAG\|VDW_SCALING}} in versions before VASP.5.3.4) has to be defined in {{TAG\|INCAR}}.
	*As of VASP.5.3.4, the default value for {{TAG\|VDW_RADIUS}} has been increased from 30 to 50 ~~<math>\AA</math>~~.		*As of VASP.5.3.4, the default value for {{TAG\|VDW_RADIUS}} has been increased from 30 to 50 Å.
	*Ewald's summation in the calculation of <math>E_{\mathrm{disp}}</math> calculation (controlled via {{TAG\|LVDW_EWALD}}) is implemented according to reference {{cite\|kerber:jcc:08}} and is available as of VASP.5.3.4.}}		*Ewald's summation in the calculation of <math>E_{\mathrm{disp}}</math> calculation (controlled via {{TAG\|LVDW_EWALD}}) is implemented according to reference {{cite\|kerber:jcc:08}} and is available as of VASP.5.3.4.}}