POSNICS: Difference between revisions

Latest revision as of 09:04, 10 March 2026

Mind: Available as of VASP 6.6.0

The POSNICS file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using LPOSNICS = True. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters ${\vec{a}}_{1}, {\vec{a}}_{2}$ and ${\vec{a}}_{3}$ :

10000
0.0 0.0 0.5
0.0 0.01 0.5
0.0 0.02 0.5
...
0.99 0.97 0.5
0.99 0.98 0.5
0.99 0.99 0.5

@@ Line 1: / Line 1: @@
-{{not released}}
+{{Available|6.6.0}}
+The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAG|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:
-The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:
 <pre>
@@ Line 17: / Line 16: @@
 {{TAG|LCHIMAG}}, {{FILE|NUCIND}}, {{TAG|LPOSNICS}}
-<!--[[Category:INCAR tag]][[Category:NMR]]-->
+[[Category:INCAR tag]][[Category:NMR]]

Latest revision as of 09:04, 10 March 2026

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