LNICSALL: Difference between revisions
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{{ | {{DISPLAYTITLE:LNICSALL}} | ||
{{TAGDEF|LNICSALL|.TRUE. {{!}} .FALSE.|.FALSE.}} | {{TAGDEF|LNICSALL|.TRUE. {{!}} .FALSE.|.FALSE.}} | ||
Description: {{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG| | Description: {{TAG|LNICSALL}}=.TRUE. calculates the NICS at the positions on the fine FFT grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}}. | ||
be printed to {{FILE|NICS}}. | {{Available|6.6.0}} | ||
{{NB|mind|If {{ | ---- | ||
{{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 {{TAG|LNICSALL|True}} is set, and {{FILE|POSNICS}} is also present, {{TAG|LNICSALL}} will take precedent.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
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{{TAG|NUCIND}}, | {{TAG|NUCIND}}, | ||
{{TAG|NICS}}, | {{TAG|NICS}}, | ||
[https://www.vasp.at/tutorials/latest/nmr/part3/#NMR-e11 tutorial] | |||
[[Category:INCAR tag]][[Category:NMR]] | |||
Latest revision as of 13:50, 10 March 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 |
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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