[Wien] Ghost band or not?(QTL-B VALUE .EQ. 5.36192 !!!!!!)

[Lo Achd]

Dear all

I am using the wien2k_03, and try to do some test calculation.

Following the usersguide(page 143), I calculate the Fcc Nickel. All 
parameter is from the usersguide, and the total magnetic in cell is 0.62902, 
which is closed to 0.63068 given by the usersguide.

But When I input

grep "QTL-B" *.scf

I get :
---------------------------------------------------------
   QTL-B VALUE .EQ.    5.36192   !!!!!!
   QTL-B VALUE .EQ.    2.25668   !!!!!!
   QTL-B VALUE .EQ.    5.25743   !!!!!!
   QTL-B VALUE .EQ.    2.20118   !!!!!!
   QTL-B VALUE .EQ.    3.75719   !!!!!!
   QTL-B VALUE .EQ.    2.48204   !!!!!!
   QTL-B VALUE .EQ.    3.73747   !!!!!!
   QTL-B VALUE .EQ.    2.34389   !!!!!!
   QTL-B VALUE .EQ.    3.79415   !!!!!!
   QTL-B VALUE .EQ.    2.38693   !!!!!!
   QTL-B VALUE .EQ.    3.75455   !!!!!!
   QTL-B VALUE .EQ.    2.34325   !!!!!!
   QTL-B VALUE .EQ.    3.78973   !!!!!!
   QTL-B VALUE .EQ.    2.40199   !!!!!!
   QTL-B VALUE .EQ.    3.73522   !!!!!!
   QTL-B VALUE .EQ.    2.36945   !!!!!!
---------------------------------------------------------------

Who can tell me the reason?

I don't know whether or not the "QTL-B VALUE .EQ.   XXX  !!!!   " appear 
mean that the ghost band appear? It seem that for WIEN2k, the QTL-B is very 
easy to appear. For example, when I use WIEN97 to calculate BaTiO3, 
everything is OK. But when I use WIEN2k to calculate BaTiO3. Even I use the 
same parameter, but the QTL-B VALUE appear. Although the QTL-B VALUE appear, 
but total energy and other physical value calculated by WIEN97 are very 
closed to that of WIEN2k.


Following is the input file for FCC-Ni
------------------------------
Ni.structure

FCC-Ni
F   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=bohr
  6.700000  6.700000  6.700000 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ni         NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
--------------------------------------------
Ni.inst

Ni
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N
****     End of Input
****     End of Input

------------------------------
Ni.in0

TOT   13     (5...CA-LDA, 13...PBE-GGA, 14...PW2-GGA)
NR2V      (R2V)
------------------------------
Ni.in1

WFFIL        (WFPRI, 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   -4.96      0.005 STOP 1
2    0.30      0.010 CONT 1
0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
---------------------------------
Ni.in2

TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0      16.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  4 0  4 4  6 0  6 4
14.          GMAX
FILE        FILE/NOFILE  write recprlist
--------------------------------


I use the Linux version 2.4.17,  (Red Hat Linux 7.1 2.96-98))

Thanks

Lo

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