NMRCURBX: Difference between revisions
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{{Available|6.6.0}} | {{Available|6.6.0}} | ||
The {{FILE|NMRCURBX}} file contains the NMR current density in atomic units (hartree | The {{FILE|NMRCURBX}} file contains the NMR current density in atomic units (hartree bohr<math>^2</math>). It is written if {{TAG|WRT_NMRCUR}} is set. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 3 blocks that correspond to <math>j_x</math>, <math>j_y</math>, and <math>j_z</math>. | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 12:37, 15 April 2026
| Mind: Available as of VASP 6.6.0 |
The NMRCURBX file contains the NMR current density in atomic units (hartree bohr[math]\displaystyle{ ^2 }[/math]). It is written if WRT_NMRCUR is set. The format is the same as CHGCAR with a header to define the grid and then 3 blocks that correspond to [math]\displaystyle{ j_x }[/math], [math]\displaystyle{ j_y }[/math], and [math]\displaystyle{ j_z }[/math].