LOCPROJ - Revision history

Huebsch at 09:47, 9 September 2024

2024-09-09T09:47:23Z

← Older revision		Revision as of 09:47, 9 September 2024
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	{{TAGDEF\|LOCPROJ\| '''<sites>''' : '''<functions-Ylm-specs>''' : '''<functions-radial-specs>''' \| None }}		{{TAGDEF\|LOCPROJ\| '''<sites>''' : '''<functions-Ylm-specs>''' : '''<functions-radial-specs>''' \| None }}

	Description: The {{TAG\|LOCPROJ}} tag specifies local functions on which the orbitals are projected. These projections are written to the {{FILE\|PROJCAR}}, ~~{{FILE~~\|LOCPROJ}}, and {{FILE\|vasprun.xml}} ~~files~~.		Description: The {{TAG\|LOCPROJ}} tag specifies local functions on which the orbitals are projected. These projections are written to the {{FILE\|PROJCAR}} file, [[#LOCPROJ_file\|LOCPROJ file]], and {{FILE\|vasprun.xml}} file.
	----		----
	{{NB\|~~mind~~\|~~{{TAG~~\|LOCPROJ~~}} is an {{FILE\|INCAR}} tag and a~~ file. ~~The file is described at the end of this page.~~ }}		{{NB\|important\|May also refer to [[#LOCPROJ_file\|LOCPROJ file]].\|\|Disambiguation}}

	When the {{TAG\|LOCPROJ}} tag is set, VASP performs the projection of the Kohn-Sham orbitals <math>\|\psi_{n\mathbf{k}}\rangle</math> onto a localized orbitals basis <math>\|\beta^\alpha_{lm}\rangle</math> which can be written as		When the {{TAG\|LOCPROJ}} tag is set, VASP performs the projection of the Kohn-Sham orbitals <math>\|\psi_{n\mathbf{k}}\rangle</math> onto a localized orbitals basis <math>\|\beta^\alpha_{lm}\rangle</math> which can be written as

Miranda.henrique at 15:31, 17 August 2022

2022-08-17T15:31:52Z

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	\equiv \langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle		\equiv \langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle
	= \underbrace{\langle \beta_{lm}^{\alpha}\|\psi_{n\mathbf{k}}\rangle}_{P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}} +		= \underbrace{\langle \beta_{lm}^{\alpha}\|\psi_{n\mathbf{k}}\rangle}_{P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}} +
	\underbrace{\sum_{ij} \langle \beta^\alpha_{lm}\|~~p_i~~\rangle Q_{ij} \langle ~~p_j~~ \| \psi_{n\mathbf{k}}\rangle}_{P^{\text{AUG},\alpha}_{lmn\mathbf{k}}}.		\underbrace{\sum_{ij} \langle \beta^\alpha_{lm}\|\tilde{p}_i\rangle Q_{ij} \langle \tilde{p}_j \| \psi_{n\mathbf{k}}\rangle}_{P^{\text{AUG},\alpha}_{lmn\mathbf{k}}}.
	</math>		</math>

	Here, the two terms on the right-hand side are called soft and augmentation part, respectively. <math>S</math> is the overlap matrix,		Here, the two terms on the right-hand side are called soft and augmentation part, respectively. <math>S</math> is the overlap matrix,

	<math>S = 1+\sum_{ij} \|~~p_i~~\rangle Q_{ij} \langle ~~p_j~~\|.</math>		<math>S = 1+\sum_{ij} \|\tilde{p}_i\rangle Q_{ij} \langle \tilde{p}_j\|.</math>

	The radial and the angular part of <math>\beta^\alpha_{lm}(\mathbf{r})</math> are described by the {{TAG\|LOCPROJ}} tag, which comprises three parts separated by colons that are denoted as '''<sites>''', '''<functions-Ylm-specs>''', and '''<functions-radial-specs>'''. For instance, to perform the projection onto a hydrogen-like ''1s'' function on the first ionic position specified in the {{FILE\|POSCAR}} file, the tag reads		The radial and the angular part of <math>\beta^\alpha_{lm}(\mathbf{r})</math> are described by the {{TAG\|LOCPROJ}} tag, which comprises three parts separated by colons that are denoted as '''<sites>''', '''<functions-Ylm-specs>''', and '''<functions-radial-specs>'''. For instance, to perform the projection onto a hydrogen-like ''1s'' function on the first ionic position specified in the {{FILE\|POSCAR}} file, the tag reads

Huebsch at 11:52, 19 July 2022

2022-07-19T11:52:40Z

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	----		----

	[[Category:INCAR tag]][[Category:Wannier ~~Functions~~]][[Category:Files]]		[[Category:INCAR tag]][[Category:Wannier functions]][[Category:Files]]

Karsai: /* References */

2022-04-08T14:37:23Z

References

← Older revision		Revision as of 14:37, 8 April 2022
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	----		----
	~~[[The_VASP_Manual\|Contents]]~~
	[[Category:INCAR]][[Category:Wannier Functions]][[Category:Files]]		[[Category:INCAR tag]][[Category:Wannier Functions]][[Category:Files]]

Karsai: /* Related Tags and Sections */

2022-04-08T14:37:12Z

Related Tags and Sections

← Older revision		Revision as of 14:37, 8 April 2022
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	For each of these Kohn-Sham orbitals, VASP writes the real and imaginary part of the projection onto localized orbitals <math>\langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle</math>. Note that for '''vasp_gam''' only the real part exists.		For each of these Kohn-Sham orbitals, VASP writes the real and imaginary part of the projection onto localized orbitals <math>\langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle</math>. Note that for '''vasp_gam''' only the real part exists.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|LORBIT}}, {{FILE\|PROJCAR}}		{{TAG\|LORBIT}}, {{FILE\|PROJCAR}}

Huebsch at 16:54, 29 November 2021

2021-11-29T16:54:52Z

← Older revision		Revision as of 16:54, 29 November 2021
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	Each Kohn-Sham orbital is identified by the spin, k point, band index, eigenvalue, and occupation.		Each Kohn-Sham orbital is identified by the spin, k point, band index, eigenvalue, and occupation.
	For each of these Kohn-Sham orbitals, VASP writes the real and imaginary part of the projection onto localized orbitals <math>\langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle</math>. Note that for vasp_gam only the real part exists.		For each of these Kohn-Sham orbitals, VASP writes the real and imaginary part of the projection onto localized orbitals <math>\langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle</math>. Note that for '''vasp_gam''' only the real part exists.

	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|LORBIT}}, {{FILE\|PROJCAR}}		{{TAG\|LORBIT}}, {{FILE\|PROJCAR}}

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

			== References ==
			<references/>

	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]
	[[Category:INCAR]][[Category:Wannier Functions]]		[[Category:INCAR]][[Category:Wannier Functions]][[Category:Files]]

Huebsch at 16:46, 29 November 2021

2021-11-29T16:46:12Z

Show changes

Huebsch at 15:09, 29 November 2021

2021-11-29T15:09:39Z

← Older revision		Revision as of 15:09, 29 November 2021
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	{{TAGDEF\|LOCPROJ\| <sites> : <functions-Ylm-specs> : <functions-radial-specs> \| None }}		{{TAGDEF\|LOCPROJ\| '''<sites>''' : '''<functions-Ylm-specs>''' : '''<functions-radial-specs>''' \| None }}

	Description: ~~by means of the~~ {{TAG\|LOCPROJ}}-tag ~~one may specify a (set of)~~ local ~~function(s)~~ on which the orbitals are ~~to be~~ projected. These projections are written to the {{FILE\|PROJCAR}}, {{FILE\|LOCPROJ}}, and {{FILE\|vasprun.xml}} files.		Description: The {{TAG\|LOCPROJ}} tag specifies local functions on which the orbitals are projected. These projections are written to the {{FILE\|PROJCAR}}, {{FILE\|LOCPROJ}}, and {{FILE\|vasprun.xml}} files.
	----		----
			{{NB\|mind\|{{TAG\|LOCPROJ}} is an {{FILE\|INCAR}} tag and a file.}}

	~~A valid~~ {{TAG\|LOCPROJ}} ~~specification consists of~~ three parts separated by colons ~~(":")~~, ~~above~~ denoted as ''<sites>'', ''<functions-Ylm-specs>'', and ''<functions-radial-specs>''. These parts define the sites on which the local functions are centered, ~~specify their~~ angular character, and ~~their~~ radial ~~behaviour~~, respectively.		The {{TAG\|LOCPROJ}} tag comprises three parts separated by colons, which are denoted as '''<sites>''', '''<functions-Ylm-specs>''', and '''<functions-radial-specs>'''. These parts define (i) the sites on which the local functions are centered, (ii) the angular character of the local functions, and (iii) the radial behavior of the local functions, respectively.

	* '''<sites>'''		* '''<sites>'''
	:The sites on which the local functions are centered may be specified ~~in two ways. One can use~~ the index of the ionic positions as defined in the {{FILE\|POSCAR}} file. For instance:		:The sites on which the local functions are centered may be specified either using the index of the ionic positions as defined in the {{FILE\|POSCAR}} file, or in terms of direct coordinates of the real space lattice. For instance,

	1 2 6-8		1 2 6-8
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	:will select sites 1,2,6,7, and 8, as defined in the {{FILE\|POSCAR}} file.		:will select sites 1,2,6,7, and 8, as defined in the {{FILE\|POSCAR}} file.

	:~~Alternatively one may specify a position in terms of direct coordinates of~~ the ~~real space lattice~~, ~~for instance as:~~		:On the other hand,

	(0.5, 0, 0)		(0.5, 0, 0)

	:~~These~~ modes of specification ~~may~~ be mixed as well, ~~for instance as:~~		:specifies the position in terms of direct coordinates of the real space lattice. The modes of the specification can be mixed as well, e.g.,

	1 (0.5, 0, 0) 8		1 (0.5, 0, 0) 8

	* '''<functions-Ylm-specs>'''		* '''<functions-Ylm-specs>'''
	:The angular character of the local functions on the specified sites. ~~Valid~~ specifications are:		:The angular character of the local functions on the specified sites. Possible specifications are presented in the table below.

	:{\| border="1" cellspacing="0" cellpadding="5"		:{\| border="1" cellspacing="0" cellpadding="5"
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	\|}		\|}

	:For more details have a look at the section on [[angular functions]]. These functions are consistent with the definition of the ''initial guesses'' used by [http://www.wannier.org WANNIER90] (see section 3.4 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]).		:For more details, have a look at the section on [[angular functions]]. These functions are consistent with the definition of the ''initial guesses'' used by [http://www.wannier.org WANNIER90] (see section 3.4 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]).

	:~~These specifiers may be combined as well:~~		:It is possible to select multiple characters by creating a list separated by spaces, e.g.,

	p sp-1 dxy		p sp-1 dxy

	:~~which is means: "put~~ ''p'' functions (&equiv; ''p''<sub>x</sub>, ''p''<sub>y</sub>, and ''p''<sub>z</sub>), a ''sp''-1 function, and a ''d''<sub>xy</sub> function on all sites specified ~~in the~~ ''<sites>'' ~~part~~.		:performs a projection for all ''p'' functions (&equiv; ''p''<sub>x</sub>, ''p''<sub>y</sub>, and ''p''<sub>z</sub>), an ''sp''-1 function, and a ''d''<sub>xy</sub> function on all sites specified by '''<sites>'''.

	* '''<functions-radial-specs>'''		* '''<functions-radial-specs>'''
	:The radial part of the local functions may be of one of the three following types:		:The radial part of the local functions may be one of the three following types:
	::'''Pr''': use the PAW projectors		::'''Pr''': use the PAW projectors
	::'''Ps''': use the PAW pseudo partial waves		::'''Ps''': use the PAW pseudo partial waves
	::'''Hy''': use hydrogen-like (Slater type) functions (see section 3.4 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual])		::'''Hy''': use hydrogen-like (Slater type) functions (see section 3.4 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual])

	:~~Caveat: when using radial functions derived from the PAW datasets, ''i.e.'', of type~~ '''Pr''' or '''Ps''', one can only specify ~~pure~~ spherical harmonics with ''the same angular moment l'' in the ''<functions-Ylm-specs>'' part. This means, ''s'', ''p'', ''d'', ''f'', and/or their respective separate constituents.		:{{NB\|mind\| For '''Pr''' or '''Ps''', which are radial functions derived from the PAW datasets, one can only specify spherical harmonics with ''the same angular moment l'' in the '''<functions-Ylm-specs>''' part. This means, ''s'', ''p'', ''d'', ''f'', and/or their respective separate constituents.\|:}}


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	1 3 : dxy : Ps 2 3"		1 3 : dxy : Ps 2 3"

	== ~~The~~ {{FILE\|~~PROJCAR~~}} file ==		== {{FILE\|LOCPROJ}} file ==

	~~The PROJCAR file contains information about the projections of the Bloch states onto the localized orbitals specified with the LOCPROJ tag described above.~~		The {{FILE\|LOCPROJ}} file contains information about the projections of the Bloch states onto the localized orbitals specified with the {{TAG\|LOCPROJ}} tag described above.
	~~This file is built specifically to be human-readable but contains the same information as the LOCPROJ file described in the next section.~~

	~~For every localized orbital that is generated a line is written with the following information:~~
	* ISITE: the index of the site in the POSCAR file
	* R: the position in fractional coordinates
	* Radial type: can be one of "PAW projector","PS partial wave", "Hydrogen-like" depending on the choice of '''Pr''', '''Ps''' or '''Hy''' respectively.

	~~Then for each Bloch state, the k-point and spin indexes are reported.~~
	For each band, the value of the projection <math>\langle \phi_i \| S\| \psi_{n\mathbf{k}} \rangle</math> onto the different angular characters of this radial function (see table in '''<functions-Ylm-specs>''') is written.

	== The {{FILE\|LOCPROJ}} ~~file ==~~

	~~The LOCPROJ~~ file contains information about the projections of the Bloch states onto the localized orbitals specified with the LOCPROJ tag described above.

	The file contains a header with the information about all projections:		The file contains a header with the information about all projections:
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	* Angular type: the angular character of the local functions (see table in '''<functions-Ylm-specs>''').		* Angular type: the angular character of the local functions (see table in '''<functions-Ylm-specs>''').

	Each Bloch orbital is identified by the spin, k-point, band index, eigenvalue, and occupation.		Each Bloch orbital is identified by the spin, k point, band index, eigenvalue, and occupation.
	For each of these Bloch orbitals the real and imaginary part (or only the real part for vasp_gam) of the projection onto localized orbitals <math>\langle \phi_i \| S\| \psi_{n\mathbf{k}} \rangle</math> is written.		For each of these Bloch orbitals the real and imaginary part (or only the real part for vasp_gam) of the projection onto localized orbitals <math>\langle \phi_i \| S\| \psi_{n\mathbf{k}} \rangle</math> is written.

	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|LORBIT}}		{{TAG\|LORBIT}}, {{FILE\|PROJCAR}}

	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]
	[[Category:INCAR]][[Category:Wannier Functions]]		[[Category:INCAR]][[Category:Wannier Functions]]

Miranda.henrique at 07:23, 26 November 2021

2021-11-26T07:23:01Z

← Older revision		Revision as of 07:23, 26 November 2021
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	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]
	[[Category:INCAR]][[Category:~~Electronic Minimization]][[Category:Electronic Minimization Methods~~]]		[[Category:INCAR]][[Category:Wannier Functions]]

Miranda.henrique at 13:52, 23 November 2021

2021-11-23T13:52:56Z

← Older revision		Revision as of 13:52, 23 November 2021
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	1 3 : dxy : Ps 2 3"		1 3 : dxy : Ps 2 3"

			== The {{FILE\|PROJCAR}} file ==

			The PROJCAR file contains information about the projections of the Bloch states onto the localized orbitals specified with the LOCPROJ tag described above.
			This file is built specifically to be human-readable but contains the same information as the LOCPROJ file described in the next section.

			For every localized orbital that is generated a line is written with the following information:
			* ISITE: the index of the site in the POSCAR file
			* R: the position in fractional coordinates
			* Radial type: can be one of "PAW projector","PS partial wave", "Hydrogen-like" depending on the choice of '''Pr''', '''Ps''' or '''Hy''' respectively.

			Then for each Bloch state, the k-point and spin indexes are reported.
			For each band, the value of the projection <math>\langle \phi_i \| S\| \psi_{n\mathbf{k}} \rangle</math> onto the different angular characters of this radial function (see table in '''<functions-Ylm-specs>''') is written.

	== The {{FILE\|LOCPROJ}} file ==		== The {{FILE\|LOCPROJ}} file ==
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	The LOCPROJ file contains information about the projections of the Bloch states onto the localized orbitals specified with the LOCPROJ tag described above.		The LOCPROJ file contains information about the projections of the Bloch states onto the localized orbitals specified with the LOCPROJ tag described above.

	The file contains a header with the information about ~~the~~ projections:		The file contains a header with the information about all projections:
	* ISITE: the index of the site in the POSCAR file		* ISITE: the index of the site in the POSCAR file
	* R: the position in fractional coordinates		* R: the position in fractional coordinates
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	* Angular type: the angular character of the local functions (see table in '''<functions-Ylm-specs>''').		* Angular type: the angular character of the local functions (see table in '''<functions-Ylm-specs>''').

	~~Then for each~~ Bloch orbital identified by the spin, k-point, band index, eigenvalue and occupation the real and imaginary part of the projection onto ~~each~~ localized ~~projection~~ <math>\langle \~~phi_{i\mathbf{k}}~~ \| S\| \psi_{n\mathbf{k}} \rangle</math> is written.		Each Bloch orbital is identified by the spin, k-point, band index, eigenvalue, and occupation.
			For each of these Bloch orbitals the real and imaginary part (or only the real part for vasp_gam) of the projection onto localized orbitals <math>\langle \phi_i \| S\| \psi_{n\mathbf{k}} \rangle</math> is written.

	== Related Tags and Sections ==		== Related Tags and Sections ==

← Older revision		Revision as of 09:47, 9 September 2024
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	{{TAGDEF\|LOCPROJ\| '''<sites>''' : '''<functions-Ylm-specs>''' : '''<functions-radial-specs>''' \| None }}		{{TAGDEF\|LOCPROJ\| '''<sites>''' : '''<functions-Ylm-specs>''' : '''<functions-radial-specs>''' \| None }}

	Description: The {{TAG\|LOCPROJ}} tag specifies local functions on which the orbitals are projected. These projections are written to the {{FILE\|PROJCAR}}, ~~{{FILE~~\|LOCPROJ}}, and {{FILE\|vasprun.xml}} ~~files~~.		Description: The {{TAG\|LOCPROJ}} tag specifies local functions on which the orbitals are projected. These projections are written to the {{FILE\|PROJCAR}} file, [[#LOCPROJ_file\|LOCPROJ file]], and {{FILE\|vasprun.xml}} file.
	----		----
	{{NB\|~~mind~~\|~~{{TAG~~\|LOCPROJ~~}} is an {{FILE\|INCAR}} tag and a~~ file. ~~The file is described at the end of this page.~~ }}		{{NB\|important\|May also refer to [[#LOCPROJ_file\|LOCPROJ file]].\|\|Disambiguation}}

	When the {{TAG\|LOCPROJ}} tag is set, VASP performs the projection of the Kohn-Sham orbitals <math>\|\psi_{n\mathbf{k}}\rangle</math> onto a localized orbitals basis <math>\|\beta^\alpha_{lm}\rangle</math> which can be written as		When the {{TAG\|LOCPROJ}} tag is set, VASP performs the projection of the Kohn-Sham orbitals <math>\|\psi_{n\mathbf{k}}\rangle</math> onto a localized orbitals basis <math>\|\beta^\alpha_{lm}\rangle</math> which can be written as

← Older revision		Revision as of 15:31, 17 August 2022
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	\equiv \langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle		\equiv \langle \beta_{lm}^{\alpha}\|S\|\psi_{n\mathbf{k}}\rangle
	= \underbrace{\langle \beta_{lm}^{\alpha}\|\psi_{n\mathbf{k}}\rangle}_{P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}} +		= \underbrace{\langle \beta_{lm}^{\alpha}\|\psi_{n\mathbf{k}}\rangle}_{P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}} +
	\underbrace{\sum_{ij} \langle \beta^\alpha_{lm}\|~~p_i~~\rangle Q_{ij} \langle ~~p_j~~ \| \psi_{n\mathbf{k}}\rangle}_{P^{\text{AUG},\alpha}_{lmn\mathbf{k}}}.		\underbrace{\sum_{ij} \langle \beta^\alpha_{lm}\|\tilde{p}_i\rangle Q_{ij} \langle \tilde{p}_j \| \psi_{n\mathbf{k}}\rangle}_{P^{\text{AUG},\alpha}_{lmn\mathbf{k}}}.
	</math>		</math>

	Here, the two terms on the right-hand side are called soft and augmentation part, respectively. <math>S</math> is the overlap matrix,		Here, the two terms on the right-hand side are called soft and augmentation part, respectively. <math>S</math> is the overlap matrix,

	<math>S = 1+\sum_{ij} \|~~p_i~~\rangle Q_{ij} \langle ~~p_j~~\|.</math>		<math>S = 1+\sum_{ij} \|\tilde{p}_i\rangle Q_{ij} \langle \tilde{p}_j\|.</math>

	The radial and the angular part of <math>\beta^\alpha_{lm}(\mathbf{r})</math> are described by the {{TAG\|LOCPROJ}} tag, which comprises three parts separated by colons that are denoted as '''<sites>''', '''<functions-Ylm-specs>''', and '''<functions-radial-specs>'''. For instance, to perform the projection onto a hydrogen-like ''1s'' function on the first ionic position specified in the {{FILE\|POSCAR}} file, the tag reads		The radial and the angular part of <math>\beta^\alpha_{lm}(\mathbf{r})</math> are described by the {{TAG\|LOCPROJ}} tag, which comprises three parts separated by colons that are denoted as '''<sites>''', '''<functions-Ylm-specs>''', and '''<functions-radial-specs>'''. For instance, to perform the projection onto a hydrogen-like ''1s'' function on the first ionic position specified in the {{FILE\|POSCAR}} file, the tag reads