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. | |||
== 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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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 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 are written, followed by with being the fastest and the slowest index.
For ISPIN==2, is written first followed by .
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.