ELFCAR: Difference between revisions

Latest revision as of 05:37, 7 April 2021

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.

N.B. The electronic localization function is not implemented for non-collinear calculations.

References

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

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

[1]

@@ Line 1: / Line 1: @@
-The {{TAG|ELFCAR}} file is created when the {{TAG|LELF}}=''.TRUE.'' in the {{TAG|INCAR}} file is set and contains the so-called ELF (electron localization function).
+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"/>.
-Available up from VASP version 3.2.
+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.
-The {{TAG|ELFCAR}} file has the same format as the {{TAG|CHG}} 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.
+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>
 ----
-[[The_VASP_Manual|Contents]]
+[[Category:Files]][[Category:Output Files]]
-[[Category:VASP]][[Category:Files]]