[Wien] A few basic questions about LAPWSO

[Stefaan Cottenier]

> We have confusions. I know it is necessary to use a large Emax. The one I
> use is 4.0. The e-parameter I am asking is the trial energy El for RLO. Is
> there a general rule to make estimation of this (like global e-parameter
> in case.in1, 0.2 Ry around Fermi)? Does it have any relationship with the
> exceptional E(l) with same l in case.in1?

Confusions, indeed! Also regarding the mail by Pavel, let's do it  
systematically:

* in case.inso, nothing should be touched except the direction of the  
moment (not relevant for you), the RLO (that's what you ask) and  
possibly atoms that you want to treat without SO.

* the basis set for the second variational step is set by Emax in case.in1

* your compound is LiFePO4. For such light atoms, there is no need to  
add a RLO. Simply put the number of RLO's to 0, and delete the  
subsequent line that asks for El.

* if for another case you want to use RLO's, then read the following  
paper for mor explanations and an example:

Electrionic structure of fcc Th - spin orbit calculations with 6p1/2  
local orbital extension, J.Kunes, P.Novak, R.Schmid, P.Blaha and  
K.Schwarz, Phys.Rev. B 64, 153102 (2001)

Stefaan


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