SDFTD3_XC

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Revision as of 11:00, 2 March 2026 by Ftran (talk | contribs) (Created page with "{{DISPLAYTITLE:SDFTD3_XC}} {{TAGDEF|SDFTD3_XC|[string]|The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag.}} Description: {{TAG|SDFTD3_XC}} sets the exchange-correlation functional which determines the van der Waals parameters used in the DFT-D3 method implemented in the simple-DFT-D3 package. ---- {{TAG|SDFTD3_XC}} allows to choose the exchange-correlation functional that determines which set of van der Waals parameters is used in the DFT-D3 m...")
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SDFTD3_XC = [string]
Default: SDFTD3_XC = The functional set by the GGA, METAGGA or XC tag. 

Description: SDFTD3_XC sets the exchange-correlation functional which determines the van der Waals parameters used in the DFT-D3 method implemented in the simple-DFT-D3 package.

SDFTD3_XC allows to choose the exchange-correlation functional that determines which set of van der Waals parameters is used in the DFT-D3 method implemented in the simple-DFT-D3 package (IVDW=15).

The possible choices (e.g., SDFTD3_XC=pbe, hse06, ...) depend on the damping function selected with the SDFTD3_DAMPING tag and are listed in the file param.f90 of the simple-DFT-D3 source code.

Mind:
  • The SDFTD3_XC tag is available from VASP.6.6.0 onwards.
  • The SDFTD3_XC tag can be used only for the simple DFT-D3 package (IVDW=15).

Related tags and articles

IVDW, SDFTD3_DAMPING, GGA, METAGGA, XC, simple-DFT-D3

Examples that use this tag

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