ELFCAR: Difference between revisions
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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. | 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}} | 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. | 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. | ||
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 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): 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 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): N_{x},N_{y},N_{z} are written, followed by Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): ELF(x,y,z) with Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): x being the fastest and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): z the slowest index.
For ISPIN=2, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): ELF_{{\uparrow }} is written first followed by Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): 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.