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added missing info for marking equivalent sites

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Alexander Hampel 2020-02-20 09:31:29 -05:00
parent a4020297b1
commit e84406b7cf
1 changed files with 5 additions and 1 deletions
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doc/guide/conv_vasp.rst
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@ -288,7 +288,11 @@ In each `[Shell]` section two parameters are required:
* **IONS** (list of integer): indices of sites included in the shell. * **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` 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 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. * **LSHELL** (integer): :math:`l` quantum number of the desired local states.
It is important that a given combination of site indices and local states It is important that a given combination of site indices and local states