[Wien] Problem in SO calculation

[Stefaan Cottenier]

> -in1ef was introduced in WIEN2k_09, but since WIEN2k_10   -in1ef
> does not appear as switch, because this is the default behavior
> anyway.

As I never noticed that, I explicitly tested this. And no, -in1ef does 
not seem to be the default behaviour in my installation:

cat $WIENROOT/VERSION
WIEN2k_12.1 (Release 22/7/2012)

OK -- this is the most recent version.

Now run a small case without any switches:

cp $WIENROOT/example_struct_files/fe4n.struct ./case.struct
init_lapw -b
run_lapw -i 3

This is the top of case.in1 after these 3 iterations -- all 0.30 values 
are still there:

WFFIL  EF=.877157622425   (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
  1    0.30      0.000 CONT 1
  1   -3.97      0.001 STOP 1
  2    0.30      0.005 CONT 1
  0    0.30      0.000 CONT 1

Repeat that with the -in1ef switch:

cp $WIENROOT/example_struct_files/fe4n.struct ./case.struct
init_lapw -b
run_lapw -i 3 -in1ef

Now the 0.2 Ry subtraction did happen:

WFFIL  EF=.877063513400   (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  .68859   4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
  1   .68859     0.000 CONT 1
  1   -3.97      0.001 STOP 1
  2   .68859     0.005 CONT 1
  0   .68859     0.000 CONT 1

> Therefore it has also been removed from the UG (but unfortunately not
> from a faq-page).

It looks like it has indeed been removed from the UG, yet not from the 
official distribution of the code...?

Stefaan