CHGCAR - Revision history

Hampel: /* Related tags and articles */

2026-06-16T12:47:03Z

Related tags and articles

← Older revision		Revision as of 12:47, 16 June 2026
Line 64:		Line 64:

	== Related tags and articles ==		== Related tags and articles ==
			[[Restart and output files cheat sheet]]

	{{FILE\|WAVECAR}},		{{FILE\|WAVECAR}},
	{{FILE\|CHG}},		{{FILE\|CHG}},

Hampel at 08:55, 15 June 2026

2026-06-15T08:55:46Z

← Older revision		Revision as of 08:55, 15 June 2026
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	{{NB\|tip\|We recommend starting from the {{FILE\|CHGCAR}} file when repeatedly restarting with small changes in the input parameters, e.g., the '''k'''-point mesh ({{FILE\|KPOINTS}}).}}		{{NB\|tip\|We recommend starting from the {{FILE\|CHGCAR}} file when repeatedly restarting with small changes in the input parameters, e.g., the '''k'''-point mesh ({{FILE\|KPOINTS}}).}}
	The {{FILE\|CHG}} file also stores the charge density without the PAW one-center occupancies and is intended for visualization and post-processing.		The {{FILE\|CHG}} file also stores the charge density without the PAW one-center occupancies and is intended for visualization and post-processing.
	For an overview of which restart files are written, see [[Restart and output files cheat sheet]].		For an overview of which restart files are written depending on set {{FILE\|INCAR}} tags, see [[Restart and output files cheat sheet]].

	== Format ==		== Format ==

Hampel at 08:53, 15 June 2026

2026-06-15T08:53:07Z

← Older revision		Revision as of 08:53, 15 June 2026
Line 3:		Line 3:
	{{NB\|tip\|We recommend starting from the {{FILE\|CHGCAR}} file when repeatedly restarting with small changes in the input parameters, e.g., the '''k'''-point mesh ({{FILE\|KPOINTS}}).}}		{{NB\|tip\|We recommend starting from the {{FILE\|CHGCAR}} file when repeatedly restarting with small changes in the input parameters, e.g., the '''k'''-point mesh ({{FILE\|KPOINTS}}).}}
	The {{FILE\|CHG}} file also stores the charge density without the PAW one-center occupancies and is intended for visualization and post-processing.		The {{FILE\|CHG}} file also stores the charge density without the PAW one-center occupancies and is intended for visualization and post-processing.
	For an overview of which ~~output~~ files are written ~~for each combination of these tags~~, see [[Restart and output files cheat sheet]].		For an overview of which restart files are written, see [[Restart and output files cheat sheet]].

	== Format ==		== Format ==

Hampel: Add lead-section link to the "Restart and output files cheat sheet" how-to overview

2026-06-15T08:31:48Z

Add lead-section link to the "Restart and output files cheat sheet" how-to overview

← Older revision		Revision as of 08:31, 15 June 2026
Line 3:		Line 3:
	{{NB\|tip\|We recommend starting from the {{FILE\|CHGCAR}} file when repeatedly restarting with small changes in the input parameters, e.g., the '''k'''-point mesh ({{FILE\|KPOINTS}}).}}		{{NB\|tip\|We recommend starting from the {{FILE\|CHGCAR}} file when repeatedly restarting with small changes in the input parameters, e.g., the '''k'''-point mesh ({{FILE\|KPOINTS}}).}}
	The {{FILE\|CHG}} file also stores the charge density without the PAW one-center occupancies and is intended for visualization and post-processing.		The {{FILE\|CHG}} file also stores the charge density without the PAW one-center occupancies and is intended for visualization and post-processing.
			For an overview of which output files are written for each combination of these tags, see [[Restart and output files cheat sheet]].

	== Format ==		== Format ==

Liebetreu: Reverted edit by Liebetreu (talk) to last revision by Huebsch

2026-04-15T12:39:18Z

Reverted edit by Liebetreu (talk) to last revision by Huebsch

← Older revision		Revision as of 12:39, 15 April 2026
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	::<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 charge density <math>n(r)</math> in units <math>~~1/\AA~~^3</math>.}}		{{NB\|important\|Remember that the values must be divided by the FFT-grid volume and the cell volume to obtain the charge density <math>n(r)</math> in units 1/Å<math>^3</math>.}}
	Hence,		Hence,
	::<math>n(r)=data(r)/(V_{grid}*V_{cell}), </math>		::<math>n(r)=data(r)/(V_{grid}*V_{cell}), </math>
	::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>		::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>
	::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,		::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,
	where <math>n(r)</math> is the charge density in units <math>~~1/\AA~~^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),		where <math>n(r)</math> is the charge density in units 1/Å<math>^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),

	::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.		::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.
	By our convention, the charge density <math>n(r)</math> is in units <math>~~1/\AA~~^3</math> and not <math>~~e/\AA~~^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.		By our convention, the charge density <math>n(r)</math> is in units 1/Å<math>^3</math> and not e/Å<math>^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.
	{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}		{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}
	Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.		Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.

Liebetreu: /* Format */

2026-04-14T10:51:33Z

Format

← Older revision		Revision as of 10:51, 14 April 2026
Line 19:		Line 19:

	::<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 charge density <math>n(r)</math> in units ~~1/Å~~<math>^3</math>.}}		{{NB\|important\|Remember that the values must be divided by the FFT-grid volume and the cell volume to obtain the 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>
	::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>		::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>
	::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,		::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,
	where <math>n(r)</math> is the charge density in units ~~1/Å~~<math>^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),		where <math>n(r)</math> is the charge density in units <math>1/\AA^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),

	::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.		::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.
	By our convention, the charge density <math>n(r)</math> is in units ~~1/Å~~<math>^3</math> and not ~~e/Å~~<math>^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.		By our convention, the charge density <math>n(r)</math> is in units <math>1/\AA^3</math> and not <math>e/\AA^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.
	{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}		{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}
	Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.		Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.

Huebsch: /* Related tags and articles */

2025-02-18T12:39:34Z

Related tags and articles

← Older revision		Revision as of 12:39, 18 February 2025
Line 68:		Line 68:
	{{TAG\|ICHARG}},		{{TAG\|ICHARG}},
	{{TAG\|LMAXMIX}},		{{TAG\|LMAXMIX}},
	FFT-grid dimensions: {{TAG\|ENCUT}},{{TAG\|NGXF}},{{TAG\|NGYF}},{{TAG\|NGZF}}		FFT-grid dimensions: {{TAG\|ENCUT}}, {{TAG\|NGXF}}, {{TAG\|NGYF}}, {{TAG\|NGZF}}


	~~----~~
	[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electronic ground-state properties]][[Category:Charge density]]		[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electronic ground-state properties]][[Category:Charge density]]

Schlipf: /* Related tags and articles */

2024-06-11T12:00:14Z

Related tags and articles

← Older revision		Revision as of 12:00, 11 June 2024
Line 71:		Line 71:

	----		----
	[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Charge density]]		[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electronic ground-state properties]][[Category:Charge density]]

Schlipf: /* Related tags and articles */

2024-06-10T15:47:23Z

Related tags and articles

← Older revision		Revision as of 15:47, 10 June 2024
Line 71:		Line 71:

	----		----
	[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:~~Electronic ground-state properties~~]]		[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Charge density]]

Schlipf: /* Related tags and articles */

2024-06-10T15:37:26Z

Related tags and articles

← Older revision		Revision as of 15:37, 10 June 2024
Line 71:		Line 71:

	----		----
	[[Category:Files]][[Category:Input files]][[Category:Output files]]		[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electronic ground-state properties]]

← Older revision		Revision as of 12:39, 15 April 2026
Line 19:		Line 19:

	::<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 charge density <math>n(r)</math> in units <math>~~1/\AA~~^3</math>.}}		{{NB\|important\|Remember that the values must be divided by the FFT-grid volume and the cell volume to obtain the charge density <math>n(r)</math> in units 1/Å<math>^3</math>.}}
	Hence,		Hence,
	::<math>n(r)=data(r)/(V_{grid}*V_{cell}), </math>		::<math>n(r)=data(r)/(V_{grid}*V_{cell}), </math>
	::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>		::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>
	::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,		::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,
	where <math>n(r)</math> is the charge density in units <math>~~1/\AA~~^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),		where <math>n(r)</math> is the charge density in units 1/Å<math>^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),

	::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.		::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.
	By our convention, the charge density <math>n(r)</math> is in units <math>~~1/\AA~~^3</math> and not <math>~~e/\AA~~^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.		By our convention, the charge density <math>n(r)</math> is in units 1/Å<math>^3</math> and not e/Å<math>^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.
	{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}		{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}
	Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.		Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.

← Older revision		Revision as of 10:51, 14 April 2026
Line 19:		Line 19:

	::<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 charge density <math>n(r)</math> in units ~~1/Å~~<math>^3</math>.}}		{{NB\|important\|Remember that the values must be divided by the FFT-grid volume and the cell volume to obtain the 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>
	::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>		::<math>V_{grid} = N_{GXF}N_{GYF}N_{GZF}, </math>
	::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,		::<math>V_{cell} = \|\mathbf{a}\cdot(\mathbf{b}\times\mathbf{c})\| </math>,
	where <math>n(r)</math> is the charge density in units ~~1/Å~~<math>^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),		where <math>n(r)</math> is the charge density in units <math>1/\AA^3</math>. Sanity check: The integral of <math>n(r)</math> over the unit cell yields the number of valence electrons ({{TAG\|NELECT}}),

	::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.		::<math>\text{NELECT}=\int_{V_{cell}} n(\mathbf{r}) d^3\mathbf{r}= \sum_{N_X,N_Y,N_Z} data(N_X,N_Y,N_Z)/(N_{GXF}N_{GYF}N_{GZF})</math>.
	By our convention, the charge density <math>n(r)</math> is in units ~~1/Å~~<math>^3</math> and not ~~e/Å~~<math>^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.		By our convention, the charge density <math>n(r)</math> is in units <math>1/\AA^3</math> and not <math>e/\AA^3</math> because the potential (e.g. {{FILE\|LOCPOT}}, {{TAG\|WRT_POTENTIAL}}) is assumed to be in eV. However, e<math>=1</math>, so while this convention makes the sign of <math>n(r)</math> less ambiguous, it has no effect on the numerical values.
	{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}		{{NB\|warning\|The augmentation occupancies are written up to the ''l''-quantum number set by the {{TAG\|LMAXMIX}}.}}
	Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.		Restarting calculations without one-center PAW occupancy matrices up to the appropriate ''l''-quantum number leads to loss of information. This is particularly problematic for calculations with fixed charge density, e.g., band-structure calculations. See {{TAG\|LMAXMIX}} for more details.