diff --git a/doc/guide/conv_vasp.rst b/doc/guide/conv_vasp.rst index 4d9c5377..0798ab87 100644 --- a/doc/guide/conv_vasp.rst +++ b/doc/guide/conv_vasp.rst @@ -288,7 +288,11 @@ In each `[Shell]` section two parameters are required: * **IONS** (list of integer): indices of sites included in the shell. The sites can be given either by a list of integers `IONS = 5 6 7 8` or by a range `IONS = 5..8`. The site indices must be compatible with - the POSCAR file. + the POSCAR file. Morever, sites can be marked to be identical by + grouping them with brackets, i.e. `IONS = [5 6] [7 8]` will mark the + sites 5 and 6 in the POSCAR (and of course also 7 and 8) to be idential. + This will mark these correlated site as equivalent, and only one + impurity problem per bracket group is generated. * **LSHELL** (integer): :math:`l` quantum number of the desired local states. It is important that a given combination of site indices and local states