LVHAR: Difference between revisions
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{{TAGDEF|LVHAR|[logical]|.FALSE.}} | {{TAGDEF|LVHAR|[logical]|.FALSE.}} | ||
Description: This tag determines whether the total local potential (saved in the file {{TAG|LOCPOT}}) contains the entire local potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic + Hartree). | Description (for VASP.5.2.12 and higher): This tag determines whether the total local potential (saved in the file {{TAG|LOCPOT}}) contains the entire local potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic + Hartree, {{TAG|LVHAR}}=.TRUE.). If {{TAG|LVHAR}}=.TRUE. the file {{TAG|LOCPOT}} is written and it contains only | ||
the electrostatic contribution to the local potential. Use {{TAG|LVTOT}} to add also the exchange correlation contribution to the local potential written on {{TAG|LOCPOT}}. | |||
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This tag is available in VASP.5.2.12 and newer | This tag is available in VASP.5.2.12 and newer versions. | ||
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Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential. | |||
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See {{TAG|LOCPOT}} to see how to write only the electrostatic contributions on LOCPOT for older versions of VASP. | |||
{{sc|LVHAR|Examples|Examples that use this tag}} | {{sc|LVHAR|Examples|Examples that use this tag}} | ||
Revision as of 17:32, 30 November 2020
LVHAR = [logical]
Default: LVHAR = .FALSE.
Description (for VASP.5.2.12 and higher): This tag determines whether the total local potential (saved in the file LOCPOT) contains the entire local potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic + Hartree, LVHAR=.TRUE.). If LVHAR=.TRUE. the file LOCPOT is written and it contains only the electrostatic contribution to the local potential. Use LVTOT to add also the exchange correlation contribution to the local potential written on LOCPOT.
This tag is available in VASP.5.2.12 and newer versions. See LOCPOT to see how to write only the electrostatic contributions on LOCPOT for older versions of VASP.