ELEMENT_RENAME

ELEMENT_RENAME defines what chemical element should be used for an element in the POSCAR file, if the name given in the POSCAR and the chemical element symbol differ.

Default: Assume that each of the element names in the POSCAR file matches the symbol of a chemical element (case-insensitive).

Syntax:

ELEMENT_RENAME A = Fe
ELEMENT_RENAME B = O

Acceptable values: On the left, POSCAR names (exact match, apart from case). On the right, chemical elements from the periodic table (not case sensitive).

In the first line of the example, A is the element name present in the POSCAR file (line after the definition of the unit cell vectors) to define a specific site, while Fe is the chemical element to be used for these sites.

Notes:

  • The definition need not be made if the POSCAR element is named the same as the chemical element (i.e. ELEMENT_RENAME Fe = Fe is unnecessary). See element name collision for more on the distinction between POSCAR elements and chemical elements.

  • If chemical elements are being defined for multiple POSCAR elements, have multiple lines starting with ELEMENT_RENAME and the respective POSCAR elements left of the ‘=’ sign.

  • ELEMENT_RENAME is complementary to ELEMENT_MIX, so no POSCAR element for which ELEMENT_RENAME is defined should appear as an ELEMENT_RENAME parameter, and vice versa.

  • The VESTA program for viewing structures reads only the first two characters of the POSCAR element name [12]. If you use VESTA, it is not a good idea to have “Atom1” and “Atom2” for different elements in the POSCAR, as both will be considered the same (“At”).