ELFCAR: Difference between revisions
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The {{TAG|ELFCAR}} file is created when the {{TAG|LELF}}=''.TRUE.'' in the {{TAG|INCAR}} file is set and contains the | The {{TAG|ELFCAR}} file is created when the {{TAG|LELF}}=''.TRUE.'' in the {{TAG|INCAR}} file is set and contains the electron localization function denoted by <math>ELF</math> in Ref. <ref name="silvi:nature:371"/>. | ||
The {{TAG| | The same file format is used as for the {{TAG|CHGCAR}} file. That is, lattice vectors, atomic coordinates and number of cartesian sampling points <math>N_x, N_y, N_z</math> are written, followed by <math>ELF(x,y,z)</math> with <math>x</math> being the fastest and <math>z</math> the slowest index. | ||
For {{TAG|ISPIN}}=2, <math>ELF_{\uparrow}</math> is written first followed by <math>ELF_{\downarrow}</math>. | |||
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> | |||
<ref name="silvi:nature:371">[http://www.nature.com/nature/journal/v371/n6499/pdf/371683a0.pdf B. Silvi and A. Savin, Nature 371, 683-686 (1994).]</ref> | |||
</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.