LNICSALL: Difference between revisions
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Description: {{TAG|LNICSALL}}=.TRUE. calculates the NICS at the positions on the fine FFT grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}}. | Description: {{TAG|LNICSALL}}=.TRUE. calculates the NICS at the positions on the fine FFT grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}}. | ||
{{Available|6.6.0}} | |||
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{{not released}} | {{not released}} | ||
{{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} is used to calculate the NICS (nucleus-independent chemical shift) points. These chemical shieldings will be printed to {{FILE|NICS}}. | {{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} is used to calculate the NICS (nucleus-independent chemical shift) points. These chemical shieldings will be printed to {{FILE|NICS}}. | ||
{{NB|mind|If {{ | {{NB|mind|If {{TAG|LNICSALL|True}} is set, and {{FILE|POSNICS}} is also present, {{TAG|LNICSALL}} will take precedent.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 08:56, 29 January 2026
LNICSALL = .TRUE. | .FALSE.
Default: LNICSALL = .FALSE.
Description: LNICSALL=.TRUE. calculates the NICS at the positions on the fine FFT grid NGXF x NGYF x NGZF.
| Mind: Available as of VASP 6.6.0 |
Warning: Not yet released!
This page contains information about a feature that will be available in a future release of VASP. In other words, currently you cannot use it even with the latest version of VASP. The information may change significantly until it is released.
LNICSALL=.TRUE. ensures that the FFT grid NGXF x NGYF x NGZF is used to calculate the NICS (nucleus-independent chemical shift) points. These chemical shieldings will be printed to NICS.
Mind: If LNICSALL = True is set, and POSNICS is also present, LNICSALL will take precedent.
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