Dear Prof. Blaha,
Thanks for you response,
I guess I misinterpreted the info at the UG (LAPW1 section, Input
subsection, almost at the end of that subsection where it is explained
the Line 4), you are totally correct, it is only needed when I'm
interested at unoccupied states.
However, including
I guess I misinterpreted the info at the UG (LAPW1 section, Input
subsection, almost at the end of that subsection where it is explained
the Line 4), you are totally correct, it is only needed when I'm
interested at unoccupied states.
However, including a proper LO (l-line twice) at the La-4f
I'm not sure where it is documented that you should put a La-4f local orbital
at high energy, at least I do not agree for general purpose (only for specific
tasks where you need unoccupied states).
In any case, your input does NOT put a local orbital, but expands the La-f
states
as APWs with a
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