[Wien] bug for Cs LO ?

[Stefaan Cottenier]

When running a straightforward calculation for bcc-Cs (case.struct 
pasted underneath) with the -in1ef switch, the following case.in1 is 
generated:

WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
   7.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  -.0792   5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  2   -.0792     0.000 CONT 1
  2   -5.08      0.001 STOP 1
  0   -1.66      0.002 CONT 1
  0   -.0792     0.000 CONT 1
  1   -.0792     0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       4.5    21   red emin/emax/nband

There is only one linearization energy given for p-states (valence 6p). 
The semi-core 5p is missing, although it is correctly given in case.scf:

:BAN00007:   7   -0.672053   -0.662419  1.00000000
:BAN00008:   8   -0.669460   -0.662395  1.00000000
:BAN00009:   9   -0.669324   -0.662351  1.00000000

This leads to a small QTL-B value, which triggers a warning only, yet 
which leads to intolerable scatter in the E(V) curve:

    QTL-B VALUE .EQ.    2.38282   in Band of energy   -0.66932   ATOM= 
   1   L=  1

Adding the missing semi-core linearization energy manually does solve 
the problem. However, the fact that it is not put there automatically 
probably is due to a small bug?

Stefaan


bcc-Cs
B   LATTICE,NONEQUIV.ATOMS:  1 229 Im-3m
MODE OF CALC=RELA unit=bohr
  11.602049 11.602049 11.602049 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 2
Cs1        NPT=  781  R0=.000010000 RMT=   2.50000   Z:  55.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
    0      NUMBER OF SYMMETRY OPERATIONS