ELFCAR

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. .

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.

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