NMRCURBX: Difference between revisions
(Created page with "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 == {{TAG|WRT_NMRCUR}}, {{TAG|LCHIMAG}}, {{TAG|LLRAUG}} Category:FilesCategory:Output filesCategory:NMR") |
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Revision as of 10:47, 7 March 2025
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].