PARCHG - Revision history

Singraber at 08:02, 24 October 2025

2025-10-24T08:02:59Z

← Older revision		Revision as of 08:02, 24 October 2025
Line 8:		Line 8:
	If {{TAG\|LSEPB}} and/or {{TAG\|LSEPK}} are set to .TRUE. variants of the {{FILE\|PARCHG}} file are written, separating the contributing bands and '''k''' points respectively. The units and format of the files stay the same.		If {{TAG\|LSEPB}} and/or {{TAG\|LSEPK}} are set to .TRUE. variants of the {{FILE\|PARCHG}} file are written, separating the contributing bands and '''k''' points respectively. The units and format of the files stay the same.

	* If {{~~TAGO~~\|LSEPB\|.TRUE.}}, '''PARCHG.nb.ALLK''' files are written, where nb is an index over all bands contributing to the partial charge density.		* If {{TAG\|LSEPB\|.TRUE.}}, '''PARCHG.nb.ALLK''' files are written, where nb is an index over all bands contributing to the partial charge density.

	* If {{~~TAGO~~\|LSEPK\|.TRUE.}}, '''PARCHG.ALLB.nk''' files are created, where nk runs over all '''k''' points in {{TAG\|KPUSE}} or all '''k''' points if {{TAG\|KPUSE}} is not set.		* If {{TAG\|LSEPK\|.TRUE.}}, '''PARCHG.ALLB.nk''' files are created, where nk runs over all '''k''' points in {{TAG\|KPUSE}} or all '''k''' points if {{TAG\|KPUSE}} is not set.

	* For {{~~TAGO~~\|LSEPB\|.TRUE.}} and {{~~TAGO~~\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.		* For {{TAG\|LSEPB\|.TRUE.}} and {{TAG\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.
	{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}		{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Format ==		== Format ==

Schlipf: /* Related tags and articles */

2025-03-07T13:34:09Z

Wolloch at 13:52, 18 December 2024

2024-12-18T13:52:47Z

← Older revision		Revision as of 13:52, 18 December 2024
Line 13:		Line 13:

	* For {{TAGO\|LSEPB\|.TRUE.}} and {{TAGO\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.		* For {{TAGO\|LSEPB\|.TRUE.}} and {{TAGO\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.
			{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Format ==		== Format ==
	The {{FILE\|PARCHG}} consists of the following blocks:		The {{FILE\|PARCHG}} consists of the following blocks:
Line 46:		Line 46:
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
			{{TAG\|LPARDH5}},
	{{TAG\|IBAND}},		{{TAG\|IBAND}},
	{{TAG\|EINT}},		{{TAG\|EINT}},

Wolloch at 10:17, 7 March 2024

2024-03-07T10:17:55Z

← Older revision		Revision as of 10:17, 7 March 2024
Line 28:		Line 28:

	::<code> WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,{{TAGBL\|NGXF}}),NY=1,{{TAGBL\|NGYF}}),NZ=1,{{TAGBL\|NGZF}}) </code>.		::<code> WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,{{TAGBL\|NGXF}}),NY=1,{{TAGBL\|NGYF}}),NZ=1,{{TAGBL\|NGZF}}) </code>.
	{{NB\|important\|Remember that the values must be divided by the FFT-grid volume and the cell volume to obtain the partial charge density <math>n(r)</math> in units <math>e/\AA^3</math>.}}		{{NB\|important\|Remember that the values must be divided by the FFT-grid volume and the cell volume to obtain the partial charge density <math>n(r)</math> in units <math>1/\AA^3</math>.}}
	Hence,		Hence,
	::<math>n(r)=data(r)/(V_{grid}*V_{cell}), </math>		::<math>n(r)=data(r)/(V_{grid}*V_{cell}), </math>

Wolloch at 14:57, 22 February 2024

2024-02-22T14:57:20Z

← Older revision		Revision as of 14:57, 22 February 2024
Line 1:		Line 1:
	{{FILE\|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG\|LPARD}} = .TRUE..		{{FILE\|PARCHG}} is an output file created when [[Band-decomposed charge densities\|partial charge densities]] are calculated by setting {{TAG\|LPARD}} = .TRUE..
	The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}.		The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}.

Huebsch: Huebsch moved page Construction:PARCHG to PARCHG without leaving a redirect

2024-02-14T07:36:59Z

Huebsch moved page Construction:PARCHG to PARCHG without leaving a redirect

← Older revision	Revision as of 07:36, 14 February 2024
(No difference)

Huebsch at 07:36, 14 February 2024

2024-02-14T07:36:35Z

← Older revision		Revision as of 07:36, 14 February 2024
Line 4:		Line 4:
	The partial density written to {{FILE\|PARCHG}} is part of the valence electron density that was converged selfconsistently in a previous run.		The partial density written to {{FILE\|PARCHG}} is part of the valence electron density that was converged selfconsistently in a previous run.
	The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.		The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.

			== PARCHG.nb.nk files==
			If {{TAG\|LSEPB}} and/or {{TAG\|LSEPK}} are set to .TRUE. variants of the {{FILE\|PARCHG}} file are written, separating the contributing bands and '''k''' points respectively. The units and format of the files stay the same.

			* If {{TAGO\|LSEPB\|.TRUE.}}, '''PARCHG.nb.ALLK''' files are written, where nb is an index over all bands contributing to the partial charge density.

			* If {{TAGO\|LSEPK\|.TRUE.}}, '''PARCHG.ALLB.nk''' files are created, where nk runs over all '''k''' points in {{TAG\|KPUSE}} or all '''k''' points if {{TAG\|KPUSE}} is not set.

			* For {{TAGO\|LSEPB\|.TRUE.}} and {{TAGO\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.

	== Format ==		== Format ==
Line 28:		Line 37:
	=== Spin-polarized calculation===		=== Spin-polarized calculation===
	In spin-polarized calculations, two data sets are stored in the {{FILE\|PARCHG}} file.		In spin-polarized calculations, two data sets are stored in the {{FILE\|PARCHG}} file.
	The first set contains the total partial density (spin up + spin down) and the second ~~one~~ is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.		The first set contains the total partial density (spin up + spin down), and the second is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.
	* Structure		* Structure
	* FFT-grid dimensions		* FFT-grid dimensions
Line 34:		Line 43:
	* FFT-grid dimensions		* FFT-grid dimensions
	* Partial magnetization density (spin up - spin down)		* Partial magnetization density (spin up - spin down)

	~~== Variants of PARCHG with bands or k points separated ==~~
	If {{TAG\|LSEPB}} and/or {{TAG\|LSEPK}} are set to .TRUE. variants of the {{FILE\|PARCHG}} file are written, separating the contributing bands and '''k''' points respectively. The units and format of the files stay the same.

	~~If {{TAGO\|LSEPB\|.TRUE.}} but {{TAGO\|LSEPK\|.FALSE.}} '''PARCHG.nb.ALLK''' files will be written, with nb an index running through all bands contributing to the partial charge density.~~

	{{TAGO\|LSEPB\|.FALSE.}} but {{TAGO\|LSEPK\|.TRUE.}} results in '''PARCHG.ALLB.nk''' files being created, with nk running over all '''k''' points in {{TAG\|KPUSE}} or all '''k''' points if {{TAG\|KPUSE}} is not set.

	~~For both {{TAGO\|LSEPB\|.TRUE.}} and {{TAGO\|LSEPK\|.TRUE.}} all combinations are written to '''PARCHG.nb.nk''' files.~~

	== Related tags and articles ==		== Related tags and articles ==
Line 52:		Line 52:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	~~{{TAG\|~~Band decomposed charge densities}}		[[Band-decomposed charge densities]]
	----		----
	~~<!--~~[[Category:Files]][[Category:Output Files]]		[[Category:Files]][[Category:Output Files]][[Category:Charge density]]

Wolloch at 16:18, 9 February 2024

2024-02-09T16:18:52Z

← Older revision		Revision as of 16:18, 9 February 2024
Line 2:		Line 2:
	The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}.		The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}.

	The density written to {{FILE\|PARCHG}} is the valence electron density that was converged selfconsistently in a previous run.		The partial density written to {{FILE\|PARCHG}} is part of the valence electron density that was converged selfconsistently in a previous run.
	The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.		The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.

			== Format ==
			The {{FILE\|PARCHG}} consists of the following blocks:
			* Structure in {{FILE\|POSCAR}} format
			* FFT-grid dimensions {{TAG\|NGXF}}, {{TAG\|NGYF}}, {{TAG\|NGZF}}
			* Partial charge density times FFT-grid volume is written with multiple real numbers per line until all {{TAG\|NGXF}}{{TAG\|NGYF}}{{TAG\|NGZF}} values of the block are written.

			The real-space mesh (NX,NY,NZ) is uniform and is spanned by the lattice vectors <math>\vec{a}, \vec{b}, \vec{c}</math> defined in the structure block. The coordinates of the mesh points can be restored via

			::<math>(N_x,N_y,N_z) \hat{=} \frac{N_x-1}{N_{GXF}}\mathbf{a}+\frac{N_y-1}{N_{GYF}}\mathbf{b}+\frac{N_z-1}{N_{GZF}}\mathbf{c}</math>.
			The dimensions can be increased by increasing the cutoff energy ({{TAG\|ENCUT}}) or explicitly by setting the fine FFT-grid dimensions ({{TAG\|NGXF}}, {{TAG\|NGYF}}, {{TAG\|NGZF}}).

			To arrange the data on the real-space grid in the unit cell, mind that the data runs fastest over NX and slowest over NZ. To be more explicit, the density is written using the following command in Fortran

			::<code> WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,{{TAGBL\|NGXF}}),NY=1,{{TAGBL\|NGYF}}),NZ=1,{{TAGBL\|NGZF}}) </code>.
			{{NB\|important\|Remember that the values must be divided by the FFT-grid volume and the cell volume to obtain the partial charge density <math>n(r)</math> in units <math>e/\AA^3</math>.}}
			Hence,
			::<math>n(r)=data(r)/(V_{grid}*V_{cell}), </math>
			::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>
			::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,
			where <math>n(r)</math> is the partial charge density in units 1/Å<math>^3</math>.

	=== Spin-polarized calculation===		=== Spin-polarized calculation===
	In spin-polarized calculations, two data sets are stored in the {{FILE\|PARCHG}} file.		In spin-polarized calculations, two data sets are stored in the {{FILE\|PARCHG}} file.
	The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.		The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.
	* ~~structure~~		* Structure
	* ~~total~~ charge density (spin up + spin down)		* FFT-grid dimensions
	* magnetization density (spin up - spin down)		* Partial charge density times FFT-grid volume (spin up + spin down)
			* FFT-grid dimensions
			* Partial magnetization density (spin up - spin down)

	== Variants of PARCHG with bands or k points separated ==		== Variants of PARCHG with bands or k points separated ==

Huebsch at 12:01, 9 February 2024

2024-02-09T12:01:01Z

← Older revision		Revision as of 12:01, 9 February 2024
Line 1:		Line 1:
	{{FILE\|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG\|LPARD}} = .TRUE..		{{FILE\|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG\|LPARD}} = .TRUE..
	The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\mathrm{grid}</math> = {{TAG\|NGXF}}<math>\times</math>{{TAG\|NGYF}}<math>\times</math>{{TAG\|NGZF}}, <math>n(r)\times V_{\mathrm{grid}}</math>.		The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}.

	The density written to {{FILE\|PARCHG}} is the valence electron density, that was converged selfconsistently in a previous run.		The density written to {{FILE\|PARCHG}} is the valence electron density that was converged selfconsistently in a previous run.
	The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.		The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.

	=== Spin-polarized calculation===		=== Spin-polarized calculation===
	In spin-polarized calculations, two sets ~~of data~~ are stored in the {{FILE\|PARCHG}} file.		In spin-polarized calculations, two data sets are stored in the {{FILE\|PARCHG}} file.
	The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.		The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.
	* structure		* structure

Wolloch at 10:10, 6 February 2024

2024-02-06T10:10:47Z

← Older revision		Revision as of 10:10, 6 February 2024
Line 1:		Line 1:
	{{FILE\|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG\|LPARD}} = .TRUE..		{{FILE\|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG\|LPARD}} = .TRUE..
	The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT-grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\mathrm{grid}</math> = {{TAG\|NGXF}}<math>\times</math>{{TAG\|NGYF}}<math>\times</math>{{TAG\|NGZF}}, <math>n(r)\times V_{\mathrm{grid}}</math>.		The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\mathrm{grid}</math> = {{TAG\|NGXF}}<math>\times</math>{{TAG\|NGYF}}<math>\times</math>{{TAG\|NGZF}}, <math>n(r)\times V_{\mathrm{grid}}</math>.

	The density written to {{FILE\|PARCHG}} is the valence electron density, that was converged selfconsistently in a previous run.		The density written to {{FILE\|PARCHG}} is the valence electron density, that was converged selfconsistently in a previous run.
Line 7:		Line 7:
	=== Spin-polarized calculation===		=== Spin-polarized calculation===
	In spin-polarized calculations, two sets of data are stored in the {{FILE\|PARCHG}} file.		In spin-polarized calculations, two sets of data are stored in the {{FILE\|PARCHG}} file.
	The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT-grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.		The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.
	* structure		* structure
	* total charge density (spin up + spin down)		* total charge density (spin up + spin down)

← Older revision		Revision as of 08:02, 24 October 2025
Line 8:		Line 8:
	If {{TAG\|LSEPB}} and/or {{TAG\|LSEPK}} are set to .TRUE. variants of the {{FILE\|PARCHG}} file are written, separating the contributing bands and '''k''' points respectively. The units and format of the files stay the same.		If {{TAG\|LSEPB}} and/or {{TAG\|LSEPK}} are set to .TRUE. variants of the {{FILE\|PARCHG}} file are written, separating the contributing bands and '''k''' points respectively. The units and format of the files stay the same.

	* If {{~~TAGO~~\|LSEPB\|.TRUE.}}, '''PARCHG.nb.ALLK''' files are written, where nb is an index over all bands contributing to the partial charge density.		* If {{TAG\|LSEPB\|.TRUE.}}, '''PARCHG.nb.ALLK''' files are written, where nb is an index over all bands contributing to the partial charge density.

	* If {{~~TAGO~~\|LSEPK\|.TRUE.}}, '''PARCHG.ALLB.nk''' files are created, where nk runs over all '''k''' points in {{TAG\|KPUSE}} or all '''k''' points if {{TAG\|KPUSE}} is not set.		* If {{TAG\|LSEPK\|.TRUE.}}, '''PARCHG.ALLB.nk''' files are created, where nk runs over all '''k''' points in {{TAG\|KPUSE}} or all '''k''' points if {{TAG\|KPUSE}} is not set.

	* For {{~~TAGO~~\|LSEPB\|.TRUE.}} and {{~~TAGO~~\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.		* For {{TAG\|LSEPB\|.TRUE.}} and {{TAG\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.
	{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}		{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Format ==		== Format ==

← Older revision		Revision as of 13:52, 18 December 2024
Line 13:		Line 13:

	* For {{TAGO\|LSEPB\|.TRUE.}} and {{TAGO\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.		* For {{TAGO\|LSEPB\|.TRUE.}} and {{TAGO\|LSEPK\|.TRUE.}}, all combinations are written to '''PARCHG.nb.nk''' files.
			{{NB\|mind\|If VASP 6.5.0 or later is used, the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)\|HDF5 support]], and {{TAG\|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE\|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}}
	== Format ==		== Format ==
	The {{FILE\|PARCHG}} consists of the following blocks:		The {{FILE\|PARCHG}} consists of the following blocks:
Line 46:		Line 46:
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LPARD}},		{{TAG\|LPARD}},
			{{TAG\|LPARDH5}},
	{{TAG\|IBAND}},		{{TAG\|IBAND}},
	{{TAG\|EINT}},		{{TAG\|EINT}},

← Older revision		Revision as of 12:01, 9 February 2024
Line 1:		Line 1:
	{{FILE\|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG\|LPARD}} = .TRUE..		{{FILE\|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG\|LPARD}} = .TRUE..
	The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\mathrm{grid}</math> = {{TAG\|NGXF}}<math>\times</math>{{TAG\|NGYF}}<math>\times</math>{{TAG\|NGZF}}, <math>n(r)\times V_{\mathrm{grid}}</math>.		The file has the same structure as the {{FILE\|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE\|CHGCAR}}. The units are also equivalent to {{FILE\|CHG}} and {{FILE\|CHGCAR}}.

	The density written to {{FILE\|PARCHG}} is the valence electron density, that was converged selfconsistently in a previous run.		The density written to {{FILE\|PARCHG}} is the valence electron density that was converged selfconsistently in a previous run.
	The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.		The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG\|IBAND}}, {{TAG\|NBMOD}}, {{TAG\|EINT}} and {{TAG\|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density.

	=== Spin-polarized calculation===		=== Spin-polarized calculation===
	In spin-polarized calculations, two sets ~~of data~~ are stored in the {{FILE\|PARCHG}} file.		In spin-polarized calculations, two data sets are stored in the {{FILE\|PARCHG}} file.
	The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.		The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT grid dimensions {{TAG\|NGXF}} {{TAG\|NGYF}} {{TAG\|NGZF}}.
	* structure		* structure

← Older revision		Revision as of 13:34, 7 March 2025
Line 55:		Line 55:
	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]
	----		----
	[[Category:Files]][[Category:Output ~~Files~~]][[Category:Charge density]]		[[Category:Files]][[Category:Output files]][[Category:Charge density]]