ICHARG - Revision history

Hampel: /* Related tags and articles */

2026-06-16T12:47:22Z

Hampel at 10:17, 2 June 2026

2026-06-02T10:17:16Z

← Older revision		Revision as of 10:17, 2 June 2026
Line 12:		Line 12:
	:Read the charge density from {{FILE\|CHGCAR}} file, and extrapolate from the old positions (on {{FILE\|CHGCAR}}) to the new positions using a linear combination of atomic charge densities.		:Read the charge density from {{FILE\|CHGCAR}} file, and extrapolate from the old positions (on {{FILE\|CHGCAR}}) to the new positions using a linear combination of atomic charge densities.
	:In the [[Projector-augmented-wave_formalism\|PAW method]], there is, however, one important point to keep in mind: For the on-site densities (that is, the densities within the PAW sphere), only l-decomposed charge densities up to {{TAG\|LMAXMIX}} are written. Upon restart, the energies might, therefore, differ slightly from the fully converged energies. The discrepancies can be large for the DFT+U method. In this case, one might need to increase {{TAG\|LMAXMIX}} to 4 (d-elements) or even 6 (f-elements).		:In the [[Projector-augmented-wave_formalism\|PAW method]], there is, however, one important point to keep in mind: For the on-site densities (that is, the densities within the PAW sphere), only l-decomposed charge densities up to {{TAG\|LMAXMIX}} are written. Upon restart, the energies might, therefore, differ slightly from the fully converged energies. The discrepancies can be large for the DFT+U method. In this case, one might need to increase {{TAG\|LMAXMIX}} to 4 (d-elements) or even 6 (f-elements).
			:When {{TAG\|METAGGA}} is performed VASP also reads the {{FILE\|TAUCAR}} file if present. The kinetic energy density from {{FILE\|TAUCAR}} is used to initialize meta-GGA calculations. Warning: if no {{FILE\|TAUCAR}} file is present, VASP will start with an empty kinetic energy density that is updated upon the first charge density update after the {{TAG\|NELMDL}} delay phase.
	{{NB\|tip\|To improve convergence and reduce the number of electronic steps, it is recommended to set ICHARG {{=}} 1 when starting calculations repeatedly with small changes in the input parameters.\|:}}		{{NB\|tip\|To improve convergence and reduce the number of electronic steps, it is recommended to set ICHARG {{=}} 1 when starting calculations repeatedly with small changes in the input parameters.\|:}}
	{{NB\|note\|When {{TAG\|ICHARG}}=1 reads the {{FILE\|CHGCAR}} file, VASP also reads the {{FILE\|TAUCAR}} file if present. The kinetic energy density from {{FILE\|TAUCAR}} is used to initialize meta-GGA calculations. If no {{FILE\|TAUCAR}} file is present, VASP will start with an empty kinetic energy density that is updated upon the first charge density update after the {{TAG\|NELMDL}} delay phase.\|:}}
	*{{TAG\|ICHARG}}=2		*{{TAG\|ICHARG}}=2
	:Take superposition of atomic charge densities.		:Take superposition of atomic charge densities.

Hampel: Add note about TAUCAR being read when ICHARG=1 reads CHGCAR, and add TAUCAR to related tags

2026-06-02T10:13:17Z

Add note about TAUCAR being read when ICHARG=1 reads CHGCAR, and add TAUCAR to related tags

← Older revision		Revision as of 10:13, 2 June 2026
Line 13:		Line 13:
	:In the [[Projector-augmented-wave_formalism\|PAW method]], there is, however, one important point to keep in mind: For the on-site densities (that is, the densities within the PAW sphere), only l-decomposed charge densities up to {{TAG\|LMAXMIX}} are written. Upon restart, the energies might, therefore, differ slightly from the fully converged energies. The discrepancies can be large for the DFT+U method. In this case, one might need to increase {{TAG\|LMAXMIX}} to 4 (d-elements) or even 6 (f-elements).		:In the [[Projector-augmented-wave_formalism\|PAW method]], there is, however, one important point to keep in mind: For the on-site densities (that is, the densities within the PAW sphere), only l-decomposed charge densities up to {{TAG\|LMAXMIX}} are written. Upon restart, the energies might, therefore, differ slightly from the fully converged energies. The discrepancies can be large for the DFT+U method. In this case, one might need to increase {{TAG\|LMAXMIX}} to 4 (d-elements) or even 6 (f-elements).
	{{NB\|tip\|To improve convergence and reduce the number of electronic steps, it is recommended to set ICHARG {{=}} 1 when starting calculations repeatedly with small changes in the input parameters.\|:}}		{{NB\|tip\|To improve convergence and reduce the number of electronic steps, it is recommended to set ICHARG {{=}} 1 when starting calculations repeatedly with small changes in the input parameters.\|:}}
			{{NB\|note\|When {{TAG\|ICHARG}}=1 reads the {{FILE\|CHGCAR}} file, VASP also reads the {{FILE\|TAUCAR}} file if present. The kinetic energy density from {{FILE\|TAUCAR}} is used to initialize meta-GGA calculations. If no {{FILE\|TAUCAR}} file is present, VASP will start with an empty kinetic energy density that is updated upon the first charge density update after the {{TAG\|NELMDL}} delay phase.\|:}}
	*{{TAG\|ICHARG}}=2		*{{TAG\|ICHARG}}=2
	:Take superposition of atomic charge densities.		:Take superposition of atomic charge densities.
Line 41:		Line 42:
	== Related tags and articles ==		== Related tags and articles ==

	{{FILE\|CHGCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}, {{FILE\|vaspgamma.h5}}		{{FILE\|CHGCAR}}, {{FILE\|TAUCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}, {{FILE\|vaspgamma.h5}}

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

Hampel: Undo revision 36295 by Hampel (talk)

2026-06-02T09:49:07Z

Undo revision 36295 by Hampel (talk)

@@ Line 1: / Line 1: @@
 *{{TAG|ICHARG}}=1
 :Read the charge density from {{FILE|CHGCAR}} file, and extrapolate from the old positions (on {{FILE|CHGCAR}}) to the new positions using a linear combination of atomic charge densities.
 :In the [[Projector-augmented-wave_formalism|PAW method]], there is, however, one important point to keep in mind: For the on-site densities (that is, the densities within the PAW sphere), only l-decomposed charge densities up to {{TAG|LMAXMIX}} are written. Upon restart, the energies might, therefore, differ slightly from the fully converged energies. The discrepancies can be large for the DFT+U method. In this case, one might need to increase {{TAG|LMAXMIX}} to 4 (d-elements) or even 6 (f-elements).
 {{NB|tip|To improve convergence and reduce the number of electronic steps, it is recommended to set ICHARG {{=}} 1 when starting calculations repeatedly with small changes in the input parameters.|:}}
-{{NB|note|When {{TAG|ICHARG}}=1 reads the {{FILE|CHGCAR}} file, VASP also reads the {{FILE|TAUCAR}} file if it is present. The kinetic energy density from {{FILE|TAUCAR}} is used to initialize the meta-GGA ({{TAG|METAGGA}}) calculation. If no {{FILE|TAUCAR}} file is present, VASP will construct the kinetic energy density from the charge density. This is particularly relevant when restarting meta-GGA calculations from a charge density generated by a GGA calculation.|:}}
+*{{TAG|ICHARG}}=2

Hampel: Add note about TAUCAR being read when ICHARG=1 reads CHGCAR

2026-06-02T09:48:04Z

Add note about TAUCAR being read when ICHARG=1 reads CHGCAR

@@ Line 1: / Line 1: @@
 *{{TAG|ICHARG}}=1
 :Read the charge density from {{FILE|CHGCAR}} file, and extrapolate from the old positions (on {{FILE|CHGCAR}}) to the new positions using a linear combination of atomic charge densities.
 :In the [[Projector-augmented-wave_formalism|PAW method]], there is, however, one important point to keep in mind: For the on-site densities (that is, the densities within the PAW sphere), only l-decomposed charge densities up to {{TAG|LMAXMIX}} are written. Upon restart, the energies might, therefore, differ slightly from the fully converged energies. The discrepancies can be large for the DFT+U method. In this case, one might need to increase {{TAG|LMAXMIX}} to 4 (d-elements) or even 6 (f-elements).
 {{NB|tip|To improve convergence and reduce the number of electronic steps, it is recommended to set ICHARG {{=}} 1 when starting calculations repeatedly with small changes in the input parameters.|:}}
-*{{TAG|ICHARG}}=2
+{{NB|note|When {{TAG|ICHARG}}=1 reads the {{FILE|CHGCAR}} file, VASP also reads the {{FILE|TAUCAR}} file if it is present. The kinetic energy density from {{FILE|TAUCAR}} is used to initialize the meta-GGA ({{TAG|METAGGA}}) calculation. If no {{FILE|TAUCAR}} file is present, VASP will construct the kinetic energy density from the charge density. This is particularly relevant when restarting meta-GGA calculations from a charge density generated by a GGA calculation.|:}}

Csheldon at 15:28, 21 July 2025

2025-07-21T15:28:18Z

← Older revision		Revision as of 15:28, 21 July 2025
Line 7:		Line 7:
	:Calculate the charge density from initial wave functions.		:Calculate the charge density from initial wave functions.
	:If {{TAG\|ISTART}} is ''internally reset'' due to an invalid {{FILE\|WAVECAR}} file, {{TAG\|ICHARG}} will be set to {{TAG\|ICHARG}}=2.		:If {{TAG\|ISTART}} is ''internally reset'' due to an invalid {{FILE\|WAVECAR}} file, {{TAG\|ICHARG}} will be set to {{TAG\|ICHARG}}=2.
			{{NB\|warning\|This may cause convergence problems for some systems.\|:}}

	*{{TAG\|ICHARG}}=1		*{{TAG\|ICHARG}}=1

Hampel at 09:14, 27 February 2025

2025-02-27T09:14:22Z

← Older revision		Revision as of 09:14, 27 February 2025
Line 19:		Line 19:

	*{{TAG\|ICHARG}}=5		*{{TAG\|ICHARG}}=5
	:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} (or {{FILE\|vaspgamma.h5}} if compiled with [[:Category:HDF5 support\|HDF5 support]]) for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}~~, and provides tutorials on how to perform such calculations with VASP{{cite~~\|~~triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}~~.		:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} (or {{FILE\|vaspgamma.h5}} if compiled with [[:Category:HDF5 support\|HDF5 support]]) for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}. See the [[DFT%2BDMFT_calculations\|DFT+DMFT]] howto page for a tutorial.

	*{{TAG\|ICHARG}}=10		*{{TAG\|ICHARG}}=10

Hampel at 10:45, 17 February 2025

2025-02-17T10:45:48Z

← Older revision		Revision as of 10:45, 17 February 2025
Line 19:		Line 19:

	*{{TAG\|ICHARG}}=5		*{{TAG\|ICHARG}}=5
	:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.		:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} (or {{FILE\|vaspgamma.h5}} if compiled with [[:Category:HDF5 support\|HDF5 support]]) for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.

	*{{TAG\|ICHARG}}=10		*{{TAG\|ICHARG}}=10
Line 40:		Line 40:
	== Related tags and articles ==		== Related tags and articles ==

	{{FILE\|CHGCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}		{{FILE\|CHGCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}, {{FILE\|vaspgamma.h5}}

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

Huebsch: /* Related tags and articles */

2024-10-18T07:36:33Z

Hampel at 07:35, 18 October 2024

2024-10-18T07:35:16Z

← Older revision		Revision as of 07:35, 18 October 2024
Line 19:		Line 19:

	*{{TAG\|ICHARG}}=5		*{{TAG\|ICHARG}}=5
	:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} for each k point. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.		:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.

	*{{TAG\|ICHARG}}=10		*{{TAG\|ICHARG}}=10

← Older revision		Revision as of 09:14, 27 February 2025
Line 19:		Line 19:

	*{{TAG\|ICHARG}}=5		*{{TAG\|ICHARG}}=5
	:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} (or {{FILE\|vaspgamma.h5}} if compiled with [[:Category:HDF5 support\|HDF5 support]]) for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}~~, and provides tutorials on how to perform such calculations with VASP{{cite~~\|~~triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}~~.		:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} (or {{FILE\|vaspgamma.h5}} if compiled with [[:Category:HDF5 support\|HDF5 support]]) for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}. See the [[DFT%2BDMFT_calculations\|DFT+DMFT]] howto page for a tutorial.

	*{{TAG\|ICHARG}}=10		*{{TAG\|ICHARG}}=10

← Older revision		Revision as of 10:45, 17 February 2025
Line 19:		Line 19:

	*{{TAG\|ICHARG}}=5		*{{TAG\|ICHARG}}=5
	:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.		:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} (or {{FILE\|vaspgamma.h5}} if compiled with [[:Category:HDF5 support\|HDF5 support]]) for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.

	*{{TAG\|ICHARG}}=10		*{{TAG\|ICHARG}}=10
Line 40:		Line 40:
	== Related tags and articles ==		== Related tags and articles ==

	{{FILE\|CHGCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}		{{FILE\|CHGCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}, {{FILE\|vaspgamma.h5}}

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

← Older revision		Revision as of 07:35, 18 October 2024
Line 19:		Line 19:

	*{{TAG\|ICHARG}}=5		*{{TAG\|ICHARG}}=5
	:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} for each k point. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.		:External charge-density-update mode to read in and add an external correction to the Kohn-Sham (KS) occupations in every SCF step of the [[electronic minimization]]. The initialization of the charge density is done as in {{TAG\|ICHARG}}=1, and after {{TAG\|NELMDL}} steps VASP reads the occupations from a user-supplied text file {{FILE\|GAMMA}} for each k point in each SCF step. The procedure described in Ref.{{cite\|schueler:jpcm:30}} Eq. (30)-(32) is then used to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file), from which the next KS potential is constructed. The [[electronic minimization\|DFT workflow]] continues after a user-supplied {{FILE\|vasp.lock}} file is read. Additionally, with {{TAG\|ICHARG}}=5 after each SCF step VASP writes out all with {{TAG\|LOCPROJ}} defined wave function projections. The {{TAG\|ICHARG}}=5 mode can be used with an external code that modifies the occupations, and requires extra output after each SCF step. The TRIQS software package{{cite\|parcollet:cpc:196}} makes use of it to perform charge self-consistent DFT plus dynamical mean field theory (DMFT) calculations{{cite\|merkel:joss:7}}{{cite\|aichhorn:cpc:204}}, and provides tutorials on how to perform such calculations with VASP{{cite\|triqsdfttoolstutorial:web}}{{cite\|soliddmfttutorial:web}}.

	*{{TAG\|ICHARG}}=10		*{{TAG\|ICHARG}}=10

← Older revision		Revision as of 12:47, 16 June 2026
Line 41:		Line 41:

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

	{{FILE\|CHGCAR}}, {{FILE\|TAUCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}, {{FILE\|vaspgamma.h5}}		{{FILE\|CHGCAR}}, {{FILE\|TAUCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}, {{FILE\|vaspgamma.h5}}

← Older revision		Revision as of 07:36, 18 October 2024
Line 40:		Line 40:
	== Related tags and articles ==		== Related tags and articles ==

	{{FILE\|CHGCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}		{{FILE\|CHGCAR}}, {{TAG\|ISTART}}, {{TAG\|LCHARG}}, {{TAG\|LMAXMIX}}, {{TAG\|NELMDL}}, {{TAG\|INIWAV}}, {{FILE\|GAMMA}}

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