default is APW or LAPW calculation in ELK?

Dear all,
As shown in manual,

5.78 nxoapwlo
nxoapwlo extra order of radial functions to be added to the existing APW and local-orbital set
default is 0
Setting this variable will result in the APWs and local-orbitals for all species becoming
higher order with corresponding increase in derivative matching at the mun-tin surface.
For example, setting nxoapwlo=1 turns all APWs into LAPWs.

Does this LAPW mean the "linearised augmented-plane wave" or "local-orbitals APW"?
and what is the default calculation in ELK? APW or LAPW

Best regards
Youzhao Lan

Andrew Shyichuk - 2021-03-10

Dear Youzhao,

Default is APW, nxoapwlo=0.
LAPW is nxoapwlo=1.

But, given the fixed linengy local orbitals in the species files. the default would have been APW+l.o. in WIEN2k notation.

With semi-core states, there are also variable-linengy local orbitals, which are named LO or L.O. in WIEN2k notation, and are present in many (most?) of the default species.

Thus, the default is APW+l.o.+LO or APW+l.o.+L.O. Yeah.

I hope I remeber that right, but just in case - search this forum for "APW+l.o.".

Best regards,
Andrew