Wxxxx.tmp - Revision history

Huebsch at 09:48, 6 April 2022

2022-04-06T09:48:14Z

← Older revision		Revision as of 09:48, 6 April 2022
Line 1:		Line 1:
	These files store only the diagonal elements of the screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {{TAG\|WFULLxxxx.tmp}} files which store the full matrix. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG\|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG\|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG\|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG\|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel <math>W</math>.		These files store only the diagonal elements of the screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {{TAG\|WFULLxxxx.tmp}} files which store the full matrix. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG\|WFULLxxxx.tmp}} files, and then, if these are missing, the {{TAG\|Wxxxx.tmp}} files. For small isotropic (jellium-like) bulk systems, results with the {{TAG\|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG\|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full-screened Coulomb kernel <math>W</math>.

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	[[Category:Files]][[Category:Input ~~Files~~]][[Category:Output ~~Files~~]]		[[Category:Files]][[Category:Input files]][[Category:Output files]]

Karsai at 13:34, 27 February 2019

2019-02-27T13:34:03Z

← Older revision		Revision as of 13:34, 27 February 2019
Line 1:		Line 1:
	These files store only the diagonal elements of the ~~screened~~ screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {{TAG\|WFULLxxxx.tmp}} files which store the full matrix. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG\|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG\|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG\|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG\|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel <math>W</math>.		These files store only the diagonal elements of the screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {{TAG\|WFULLxxxx.tmp}} files which store the full matrix. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG\|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG\|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG\|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG\|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel <math>W</math>.

	----		----

	[[Category:Files]][[Category:Input Files]][[Category:Output Files]]		[[Category:Files]][[Category:Input Files]][[Category:Output Files]]

Karsai at 15:18, 22 February 2019

2019-02-22T15:18:46Z

← Older revision		Revision as of 15:18, 22 February 2019
Line 3:		Line 3:
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	[[~~The_VASP_Manual\|Contents~~]]		[[Category:Files]][[Category:Input Files]][[Category:Output Files]]

	[[Category:Files]]

Karsai at 08:46, 25 April 2018

2018-04-25T08:46:28Z

← Older revision		Revision as of 08:46, 25 April 2018
Line 1:		Line 1:
	These files store only the diagonal elements of the screened screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {TAG\|WFULLxxxx.tmp}} files which store the full matrix. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG\|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG\|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG\|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG\|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel <math>W</math>.		These files store only the diagonal elements of the screened screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {{TAG\|WFULLxxxx.tmp}} files which store the full matrix. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG\|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG\|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG\|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG\|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel <math>W</math>.

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Karsai: Created page with "These files store only the diagonal elements of the screened screened exchange $W$ needed for BSE calculations and are therefore fairly small compared to the {TAG|W..."

2018-04-25T08:46:05Z

Created page with "These files store only the diagonal elements of the screened screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {TAG|W..."

New page

These files store only the diagonal elements of the screened screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {TAG|WFULLxxxx.tmp}} files which store the full matrix. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel <math>W</math>.

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[[The_VASP_Manual|Contents]]

[[Category:Files]]

Wxxxx.tmp - Revision history

Huebsch at 09:48, 6 April 2022

Karsai at 13:34, 27 February 2019

Karsai at 15:18, 22 February 2019

Karsai at 08:46, 25 April 2018

Karsai: Created page with "These files store only the diagonal elements of the screened screened exchange W needed for BSE calculations and are therefore fairly small compared to the {TAG|W..."

Karsai: Created page with "These files store only the diagonal elements of the screened screened exchange $W$ needed for BSE calculations and are therefore fairly small compared to the {TAG|W..."