ELFCAR: Difference between revisions

Revision as of 10:11, 2 July 2019

The ELFCAR file is created when the LELF=.TRUE. in the INCAR file is set and contains the electron localization function denoted by $ELF$ 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 $N_{x},N_{y},N_{z}$ are written, followed by $ELF(x,y,z)$ with $x$ being the fastest and $z$ the slowest index.

For ISPIN=2, $ELF_{\uparrow }$ is written first followed by $ELF_{\downarrow }$ .

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.

References

↑ B. Silvi and A. Savin, Nature 371, 683-686 (1994).

Contents

[silvi:nature:371-1] B. Silvi and A. Savin, Nature 371, 683-686 (1994).

[1]

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 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>.
+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.