POSNICS: Difference between revisions
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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 {{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>: | ||
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Latest revision as of 08:57, 29 January 2026
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.
| 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 [math]\displaystyle{ {\vec a}_1, {\vec a}_2 }[/math] and [math]\displaystyle{ {\vec a}_3 }[/math]:
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