[Wien] Rkmax

[tran at theochem.tuwien.ac.at]

Hi,

When you choose RKMAX, then K is given by RKMAX/RMT, but
since K can take only some particular value (K is not a continuous
variable) then the one closest (or maybe the next larger?)
to RKMAX/RMT is used.
This value is multiplied by RMT to give :RKM.
If you are lucky then RKMAX/RMT will be equal (or very closely equal)
to an allowed value of K.

F. Tran

On Fri, 26 Jul 2013, Francisco Garcia wrote:

> Dear users,
> 
> I would like to know why rkmax is sometimes slightly reduced in case.scf
> compared to the value in case.in1(c). E.g, grep :RKM in case.scf is 7.97
> but rkmax is 8 in case.in1(c). Sometimes the values match exactly.
> 
> Thank you.
>