ELFCAR: Difference between revisions
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It is recommended to avoid wrap around errors, when evaluating the {{TAG|ELFCAR}} file. This can be done by specifying {{TAG|PREC}}=''High'' in the {{TAG|INCAR}} file. | It is recommended to avoid wrap around errors, when evaluating the {{TAG|ELFCAR}} file. This can be done by specifying {{TAG|PREC}}=''High'' in the {{TAG|INCAR}} file. | ||
*N.B. The electronic localization function is not implemented for non-collinear calculations. | |||
== References == | == References == | ||
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[[Category:Files]][[Category:Output files]] | |||
[[Category:Files]][[Category:Output | |||
Latest revision as of 13:37, 7 March 2025
The ELFCAR file is created when the LELF=.TRUE. in the INCAR file is set and contains the electron localization function denoted by [math]\displaystyle{ ELF }[/math] in Ref. [1].
The same file format is used as for the CHGCAR file. That is, lattice vectors, atomic coordinates and number of cartesian sampling points [math]\displaystyle{ N_x, N_y, N_z }[/math] are written, followed by [math]\displaystyle{ ELF(x,y,z) }[/math] with [math]\displaystyle{ x }[/math] being the fastest and [math]\displaystyle{ z }[/math] the slowest index.
For ISPIN=2, [math]\displaystyle{ ELF_{\uparrow} }[/math] is written first followed by [math]\displaystyle{ ELF_{\downarrow} }[/math].
It is recommended to avoid wrap around errors, when evaluating the ELFCAR file. This can be done by specifying PREC=High in the INCAR file.
- N.B. The electronic localization function is not implemented for non-collinear calculations.