[Wien] Problem in SO calculation

[Stefaan Cottenier]

> Another comment (for my defense):

It will be clear that nobody is attacking... ;-)

> Always check the UG as primary source of information !
>
> In the sections   lapw1   and run_lapw   the correct behavior is described.
>
> The   -in1ef   switch is never mentioned (it is an old, unsupported option)
> The   -in1new XX   switch is still active and may be useful in certain situations, but
>                    as mentioned, it can be "dangerous".

Shame on me, but I rarely succeed rereading the UG from scratch with 
every new version. At present, the status change of -in1ef is 
undocumented (=not mentioned in the UG, and not in the update list). 
Perhaps a short notice in the UG about its obsoleteness would be useful, 
such that the string 'in1ef' is at least found when grepping the UG?

> Look into case.scf1, not into case.in1 !!!

That shows indeed that with or without -in1ef the same, tuned, 
linearization energies are used:

           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe1
:e__0001: OVERALL ENERGY PARAMETER IS    0.6887
           OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=    0.6887
              APW+lo

           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe1
:e__0001: OVERALL ENERGY PARAMETER IS    0.6886
           OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=    0.6886
              APW+lo

Thanks for clarifying this,
Stefaan