GAMMA - Revision history

Hampel: /* Related tags and articles */

2025-02-27T09:13:06Z

Hampel at 10:59, 17 February 2025

2025-02-17T10:59:19Z

← Older revision		Revision as of 10:59, 17 February 2025
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	While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.		While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.
	{{NB\|~~mind~~\|IF VASP 6.5.0 or newer is compiled with [[:Category:HDF5 support\|HDF5 support]] enabled VASP can also read the occupation update more efficiently from the {{FILE\|vaspgamma.h5}} instead (the text file will take priority if both files are present).}}		{{NB\|tip\|For VASP 6.5.0 or newer compiled with [[:Category:HDF5 support\|HDF5 support]] enabled VASP can also read the occupation update more efficiently from the {{FILE\|vaspgamma.h5}} instead (the text file will take priority if both files are present).}}

	The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:		The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:
Line 36:		Line 36:

	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}}.		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}}.
			{{NB\|mind\|The text file based reading of occupation updates only works for non spin-polarized calculations when reading from the {{FILE\|GAMMA}} file. Please use the hdf5 interface in VASP 6.5.0 or newer ({{FILE\|vaspgamma.h5}}) for spin polarized calculations.}}
	== Related tags and articles ==		== Related tags and articles ==

Hampel: /* Related tags and articles */

2025-02-17T10:55:45Z

Hampel at 10:54, 17 February 2025

2025-02-17T10:54:49Z

← Older revision		Revision as of 10:54, 17 February 2025
Line 17:		Line 17:

	While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.		While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.
			{{NB\|mind\|IF VASP 6.5.0 or newer is compiled with [[:Category:HDF5 support\|HDF5 support]] enabled VASP can also read the occupation update more efficiently from the {{FILE\|vaspgamma.h5}} instead (the text file will take priority if both files are present).}}

	The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:		The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:

Hampel at 07:37, 18 October 2024

2024-10-18T07:37:39Z

← Older revision		Revision as of 07:37, 18 October 2024
Line 14:		Line 14:
	…		…

	The file contains a small header marking the number of k-points (must be consistent with the current number of k-points in the irreducible Brillouin zone), and if there is a default number of bands to be assumed per k-point. Next, is a line that increments through the k-point indices and the current band window, i.e. the indices of bands for which the occupation changes are read in. This is followed by the actual occupation changes as a nband times nband matrix (one row per line), where complex number formatting is used. First number is the real part and the second is the complex part, third is again real part, etc.		The file contains a small header marking the number of k-points (must be consistent with the current number of k-points in the irreducible Brillouin zone), and if there is a default number of bands to be assumed per k-point. Next, is a line that increments through the k-point indices and the current band window, i.e. the indices of bands for which the occupation changes are read in (indices must be smaller or equal to {{TAG\|NBANDS}}). This is followed by the actual occupation changes as a nband times nband matrix (one row per line), where complex number formatting is used. First number is the real part and the second is the complex part, third is again real part, etc.

	While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.		While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.

Huebsch at 07:18, 18 October 2024

2024-10-18T07:18:16Z

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

	{{TAG\|ICHARG}}		{{TAG\|ICHARG}}, {{FILE\|vasp.lock}}

	== References ==		== References ==

Huebsch at 07:17, 18 October 2024

2024-10-18T07:17:49Z

← Older revision		Revision as of 07:17, 18 October 2024
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	<references/>		<references/>

	[[Category:Files]][[Category:Input files]]		[[Category:Files]][[Category:Input files]][[Category:Electronic occupancy]]

Huebsch at 07:11, 18 October 2024

2024-10-18T07:11:56Z

← Older revision		Revision as of 07:11, 18 October 2024
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	== References ==		== References ==
	<references/>		<references/>

			[[Category:Files]][[Category:Input files]]

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

2024-10-18T07:10:33Z

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

← Older revision	Revision as of 07:10, 18 October 2024
(No difference)

Hampel at 12:37, 16 October 2024

2024-10-16T12:37:44Z

← Older revision		Revision as of 12:37, 16 October 2024
Line 42:		Line 42:
	== References ==		== References ==
	<references/>		<references/>


	~~<!--- [[Category:Files]] [[Category:Input Files]]~~

← Older revision		Revision as of 10:59, 17 February 2025
Line 17:		Line 17:

	While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.		While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.
	{{NB\|~~mind~~\|IF VASP 6.5.0 or newer is compiled with [[:Category:HDF5 support\|HDF5 support]] enabled VASP can also read the occupation update more efficiently from the {{FILE\|vaspgamma.h5}} instead (the text file will take priority if both files are present).}}		{{NB\|tip\|For VASP 6.5.0 or newer compiled with [[:Category:HDF5 support\|HDF5 support]] enabled VASP can also read the occupation update more efficiently from the {{FILE\|vaspgamma.h5}} instead (the text file will take priority if both files are present).}}

	The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:		The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:
Line 36:		Line 36:

	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}}.		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}}.
			{{NB\|mind\|The text file based reading of occupation updates only works for non spin-polarized calculations when reading from the {{FILE\|GAMMA}} file. Please use the hdf5 interface in VASP 6.5.0 or newer ({{FILE\|vaspgamma.h5}}) for spin polarized calculations.}}
	== Related tags and articles ==		== Related tags and articles ==

← Older revision		Revision as of 10:54, 17 February 2025
Line 17:		Line 17:

	While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.		While {{TAG\|ICHARG}}=5 is set, VASP will read this file right before the new charge density is calculated. However, VASP will only read the file and continues calculation if an additional file called {{FILE\|vasp.lock}} is present in the current directory. This design allows to interface to an external code that performs between the SCF step some extra computation and updates the KS occupations.
			{{NB\|mind\|IF VASP 6.5.0 or newer is compiled with [[:Category:HDF5 support\|HDF5 support]] enabled VASP can also read the occupation update more efficiently from the {{FILE\|vaspgamma.h5}} instead (the text file will take priority if both files are present).}}

	The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:		The procedure to construct a new charge density from the combined occupations (KS occupations + {{FILE\|GAMMA}} file) is as follows: The additional occupation changes from the {{FILE\|GAMMA}} can be a off-diagonal matrix <math>\Delta N_{n n'}({\bf k})</math>, new natural orbitals are found by a transformation matrix <math>V</math>. This transformation is found by diagonalizing the total correlated density matrix:

← Older revision		Revision as of 09:13, 27 February 2025
Line 39:		Line 39:
	== Related tags and articles ==		== Related tags and articles ==

	{{TAG\|ICHARG}}, {{FILE\|vasp.lock}}, {{FILE\|vaspgamma.h5}}		{{TAG\|ICHARG}}, {{FILE\|vasp.lock}}, {{FILE\|vaspgamma.h5}},[[DFT%2BDMFT_calculations\|DFT+DMFT]]

	== References ==		== References ==

← Older revision		Revision as of 10:55, 17 February 2025
Line 39:		Line 39:
	== Related tags and articles ==		== Related tags and articles ==

	{{TAG\|ICHARG}}, {{FILE\|vasp.lock}}		{{TAG\|ICHARG}}, {{FILE\|vasp.lock}}, {{FILE\|vaspgamma.h5}}

	== References ==		== References ==