LWANNIER90 - Revision history

Kaltakm at 15:24, 27 March 2025

2025-03-27T15:24:58Z

← Older revision		Revision as of 15:24, 27 March 2025
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	----		----

	[[Category:INCAR tag]][[Category:Wannier functions]]		[[Category:INCAR tag]][[Category:Wannier functions]][[Category:Constrained-random-phase approximation]]

Csheldon at 08:07, 17 January 2025

2025-01-17T08:07:16Z

← Older revision		Revision as of 08:07, 17 January 2025
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	{{TAG\|LWRITE_SPN}},		{{TAG\|LWRITE_SPN}},
	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}},
	{{TAG\|NUM_WANN}}		{{TAG\|NUM_WANN}},
			{{TAG\|WANNIER90_WIN}}

	{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}		{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}

Huebsch at 13:49, 26 May 2024

2024-05-26T13:49:53Z

← Older revision		Revision as of 13:49, 26 May 2024
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	----		----

	For {{TAG\|LWANNIER90}}=.TRUE., VASP will write the input files for a ~~preceding~~ WANNIER90 run: '''wannier90.win''', '''wannier90.mmn''', '''wannier90.eig''', '''wannier90.amn''', and if {{TAG\|LWRITE_UNK}}=.TRUE. '''wannier90.UNKp.s'''. This is done by running <tt>wannier_setup</tt> in library mode as described in Chapter 6 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]. For documentation of these files and tags therein, please refer to the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual].		For {{TAG\|LWANNIER90}}=.TRUE., VASP will write the input files for a WANNIER90 run: '''wannier90.win''', '''wannier90.mmn''', '''wannier90.eig''', '''wannier90.amn''', and if {{TAG\|LWRITE_UNK}}=.TRUE. '''wannier90.UNKp.s'''. This is done by running <tt>wannier_setup</tt> in library mode as described in Chapter 6 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]. For documentation of these files and tags therein, please refer to the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual].

	The following cases may occur:		The following cases may occur:

Huebsch at 13:20, 31 January 2024

2024-01-31T13:20:17Z

← Older revision		Revision as of 13:20, 31 January 2024
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	The user may create a '''wannier90.win''' file prior to running VASP with {{TAG\|LWANNIER90}}=.TRUE., and specify any tag and/or block that is understood by <tt>wannier_setup</tt> and/or <tt>wannier_run</tt>. For instance, one can specify the <tt>projections</tt> block in the '''wannier90.win''' file that controls the initial guess for the maximally localized Wannier functions.		The user may create a '''wannier90.win''' file prior to running VASP with {{TAG\|LWANNIER90}}=.TRUE., and specify any tag and/or block that is understood by <tt>wannier_setup</tt> and/or <tt>wannier_run</tt>. For instance, one can specify the <tt>projections</tt> block in the '''wannier90.win''' file that controls the initial guess for the maximally localized Wannier functions.
	Then, VASP writes the projections of the Bloch functions onto the relevant projectors to the '''wannier90.amn''' file. See Chapter 3 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual] for more information.		Then, VASP writes the projections of the Bloch functions onto the relevant projectors to the '''wannier90.amn''' file. See Chapter 3 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual] for more information.


	~~----~~


	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LWRITE_UNK}},		{{TAG\|LWRITE_UNK}},
	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
			{{TAG\|LWRITE_SPN}},
	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}},
	{{TAG\|NUM_WANN}}		{{TAG\|NUM_WANN}}

Huebsch at 11:53, 19 July 2022

2022-07-19T11:53:12Z

← Older revision		Revision as of 11:53, 19 July 2022
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	----		----

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

Karsai: /* Related Tags and Sections */

2022-04-08T14:44:43Z

Related Tags and Sections

← Older revision		Revision as of 14:44, 8 April 2022
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	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|LWRITE_UNK}},		{{TAG\|LWRITE_UNK}},
	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
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	----		----

	[[Category:INCAR]][[Category:Wannier Functions]]		[[Category:INCAR tag]][[Category:Wannier Functions]]

Miranda.henrique: /* Related Tags and Sections */

2021-11-05T06:10:07Z

Related Tags and Sections

← Older revision		Revision as of 06:10, 5 November 2021
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	{{TAG\|LWRITE_UNK}},		{{TAG\|LWRITE_UNK}},
	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
	{{TAG\|LWANNIER90_RUN}}		{{TAG\|LWANNIER90_RUN}},
			{{TAG\|NUM_WANN}}

	{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}		{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}

Huebsch: /* Related Tags and Sections */

2021-08-24T09:59:01Z

Related Tags and Sections

← Older revision		Revision as of 09:59, 24 August 2021
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	{{TAG\|LWRITE_UNK}},		{{TAG\|LWRITE_UNK}},
	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}}
	~~[[Precompiler_flags\|-DVASP2WANNIER90 or -DVASP2WANNIER90v2]]~~

	{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}		{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}

Huebsch at 09:50, 24 August 2021

2021-08-24T09:50:36Z

← Older revision		Revision as of 09:50, 24 August 2021
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	Description: {{TAG\|LWANNIER90}}=.TRUE. switches on the interface between VASP and [http://www.wannier.org WANNIER90].		Description: {{TAG\|LWANNIER90}}=.TRUE. switches on the interface between VASP and [http://www.wannier.org WANNIER90].

	'''N.B.''': This feature is only present if VASP is compiled with [[Precompiler_flags\|-DVASP2WANNIER90 or -DVASP2WANNIER90v2]].		'''N.B.''': This feature is only present if VASP is compiled with [[Precompiler_flags#Optional\|-DVASP2WANNIER90 or -DVASP2WANNIER90v2]].
	----		----

Huebsch at 09:18, 24 August 2021

2021-08-24T09:18:11Z

← Older revision		Revision as of 09:18, 24 August 2021
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	Description: {{TAG\|LWANNIER90}}=.TRUE. switches on the interface between VASP and [http://www.wannier.org WANNIER90].		Description: {{TAG\|LWANNIER90}}=.TRUE. switches on the interface between VASP and [http://www.wannier.org WANNIER90].

	'''N.B.''': At present ~~the VASP2WANNIER90 interface works~~ with ~~WANNIER90 v1~~.~~2, not with WANNIER90 v2.0 (yet).~~		'''N.B.''': This feature is only present if VASP is compiled with [[Precompiler_flags\|-DVASP2WANNIER90 or -DVASP2WANNIER90v2]].
	----		----
	~~For {{TAG\|LWANNIER90}}=.TRUE., VASP will run <tt>wannier_setup</tt> in library mode (see Chapter 6 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]).~~

	~~The VASP2WANNIER90 interface~~ will write the ~~following~~ files ~~that~~ WANNIER90 ~~needs~~ as ~~input~~:		For {{TAG\|LWANNIER90}}=.TRUE., VASP will write the input files for a preceding WANNIER90 run: '''wannier90.win''', '''wannier90.mmn''', '''wannier90.eig''', '''wannier90.amn''', and if {{TAG\|LWRITE_UNK}}=.TRUE. '''wannier90.UNKp.s'''. This is done by running <tt>wannier_setup</tt> in library mode as described in Chapter 6 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]. For documentation of these files and tags therein, please refer to the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual].

	*wannier90.win		The following cases may occur:
	~~:'''1~~'''~~. If this file~~ does not exist, VASP will ~~create it and~~ write the following ~~information onto it:~~
			* If '''wannier90.win''' does not exist, VASP will write the following template

	num_wann = {{TAG\|NBANDS}}		num_wann = {{TAG\|NBANDS}}
Line 35:		Line 35:
	... ... ...		... ... ...
	end kpoints		end kpoints
	:~~Where~~ the <tt>unit_cell_cart</tt>, <tt>atoms_cart</tt>, and <tt>kpoints</tt> blocks, and <tt>mp_grid</tt> array, will be set in accordance with the setup of the VASP calculation ~~(''i~~.~~e.'',~~ basically the information ~~from~~ the {{FILE\|POSCAR}} and {{FILE\|KPOINTS}} files). ~~For~~ the ~~meaning of these tags and blocks please refer to the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual].~~		:Here, the <tt>unit_cell_cart</tt>, <tt>atoms_cart</tt>, and <tt>kpoints</tt> blocks, and <tt>mp_grid</tt> array, will be set in accordance with the setup of the VASP calculation. This basically corresponds to the information given in the {{FILE\|POSCAR}} and {{FILE\|KPOINTS}} files.
	:'''2'''~~. If the wannier90.win~~ file already exists, VASP will only add ~~the~~ the aforementioned information ~~insofar~~ it is not already present. This means that VASP will check, for instance, whether or not the wannier90.win file contains a <tt>kpoints</tt>-block, and add one if not. If it finds a <tt>kpoints</tt>-block, ~~however, it~~ will not check whether this block ~~tallies~~ with the ~~present set of '''~~k~~'''-~~points used in the VASP calculation!		* If the '''wannier90.win''' file already exists, VASP will only add the aforementioned information if it is not already present. This means that VASP will check, for instance, whether or not the '''wannier90.win''' file contains a <tt>kpoints</tt> block, and add one if not. '''Mind''': If it finds a <tt>kpoints</tt> block, VASP will not check whether this block agrees with the k points used in the VASP calculation!
	:'''3'''. The user may create a wannier90.win file prior to running VASP and executing the VASP2WANNIER90 interface, and specify any tag and/or block that is understood by <tt>wannier_setup</tt> and/or <tt>wannier_run</tt>. The most common example of this is probably the <tt>projections</tt>-block that specifies the initial guess for the maximally localized Wannier functions (see Chapter 3 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]).
	*wannier90.mmn
	*wannier90.eig
	*wannier90.amn
	:If a <tt>projections</tt>-block has been specified in the wannier90.win file, VASP writes the projections of the Bloch functions onto the relevant projectors to the wannier90.amn file (see Chapter 3 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]).
	*wannier90.UNKp.s
	~~:If {{TAG\|LWRITE_UNK}}=.TRUE. is set in the {{FILE\|INCAR}} file, VASP writes the cell-periodic part of the wave functions in spin-channel ''s'' at '''k'''-point ''p'' to the file wannier90.UNKp.s.~~
	~~----~~
	~~'''Mind''': VASP needs to be compiled with the following additional precompiler flag:~~

	~~-DVASP2WANNIER90~~		The user may create a '''wannier90.win''' file prior to running VASP with {{TAG\|LWANNIER90}}=.TRUE., and specify any tag and/or block that is understood by <tt>wannier_setup</tt> and/or <tt>wannier_run</tt>. For instance, one can specify the <tt>projections</tt> block in the '''wannier90.win''' file that controls the initial guess for the maximally localized Wannier functions.
			Then, VASP writes the projections of the Bloch functions onto the relevant projectors to the '''wannier90.amn''' file. See Chapter 3 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual] for more information.

	~~and the variable <tt>LIB</tt> in the [[Installing VASP\|makefile]] must contain an entry that points to <tt>libwannier.a</tt>.~~

	~~For instance:~~

	~~LIB = -L../vasp.5.lib -ldmy \~~
	~~../vasp.5.lib/linpack_double.o $(SCA) $(LAPACK) $(BLAS)~~

	~~might be changed to~~

	~~LIB = -L../vasp.5.lib -ldmy \~~
	~~../vasp.5.lib/linpack_double.o ../wannier90-1.2/libwannier.a $(SCA) $(LAPACK) $(BLAS)~~

	~~depending on where you have installed WANNIER90, obviously.~~

			----


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	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}},
	[[~~Installing VASP~~\|~~Compiling VASP~~]]		[[Precompiler_flags\|-DVASP2WANNIER90 or -DVASP2WANNIER90v2]]

	{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}		{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 08:07, 17 January 2025
Line 46:		Line 46:
	{{TAG\|LWRITE_SPN}},		{{TAG\|LWRITE_SPN}},
	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}},
	{{TAG\|NUM_WANN}}		{{TAG\|NUM_WANN}},
			{{TAG\|WANNIER90_WIN}}

	{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}		{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 13:20, 31 January 2024
Line 40:		Line 40:
	The user may create a '''wannier90.win''' file prior to running VASP with {{TAG\|LWANNIER90}}=.TRUE., and specify any tag and/or block that is understood by <tt>wannier_setup</tt> and/or <tt>wannier_run</tt>. For instance, one can specify the <tt>projections</tt> block in the '''wannier90.win''' file that controls the initial guess for the maximally localized Wannier functions.		The user may create a '''wannier90.win''' file prior to running VASP with {{TAG\|LWANNIER90}}=.TRUE., and specify any tag and/or block that is understood by <tt>wannier_setup</tt> and/or <tt>wannier_run</tt>. For instance, one can specify the <tt>projections</tt> block in the '''wannier90.win''' file that controls the initial guess for the maximally localized Wannier functions.
	Then, VASP writes the projections of the Bloch functions onto the relevant projectors to the '''wannier90.amn''' file. See Chapter 3 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual] for more information.		Then, VASP writes the projections of the Bloch functions onto the relevant projectors to the '''wannier90.amn''' file. See Chapter 3 of the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual] for more information.


	~~----~~


	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LWRITE_UNK}},		{{TAG\|LWRITE_UNK}},
	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
			{{TAG\|LWRITE_SPN}},
	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}},
	{{TAG\|NUM_WANN}}		{{TAG\|NUM_WANN}}

← Older revision		Revision as of 06:10, 5 November 2021
Line 48:		Line 48:
	{{TAG\|LWRITE_UNK}},		{{TAG\|LWRITE_UNK}},
	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
	{{TAG\|LWANNIER90_RUN}}		{{TAG\|LWANNIER90_RUN}},
			{{TAG\|NUM_WANN}}

	{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}		{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 09:59, 24 August 2021
Line 48:		Line 48:
	{{TAG\|LWRITE_UNK}},		{{TAG\|LWRITE_UNK}},
	{{TAG\|LWRITE_MMN_AMN}},		{{TAG\|LWRITE_MMN_AMN}},
	{{TAG\|LWANNIER90_RUN}},		{{TAG\|LWANNIER90_RUN}}
	~~[[Precompiler_flags\|-DVASP2WANNIER90 or -DVASP2WANNIER90v2]]~~

	{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}		{{sc\|LWANNIER90\|Examples\|Examples that use this tag}}