[Wien] ghostbands

[zoulikha charifi]

Dear wien2k users,
   I am studing the compound ZrN.I treat the semi core
states 4s and 4p as core states.
The scf finished with the  message: 
'l2main' - QTL-B.GT.15., Ghostbands, check scf files

I found in case.SCF2 file: 

 QTL-B VALUE .EQ.   99.75449   in Band of energy   
0.42313   ATOM=    1
L=  1
    Check for ghostbands or EIGENVALUES BELOW XX
messages
    Adjust your Energy-parameters or use -in1new
switch, check RMTs  !!!
      NBAND in QTL-file:           4

My .in1 file  looks like:



WFFIL        (WFPRI, SUPWF)
  9.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.42    2  0      (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
 2    0.42      0.010 CONT 1
 0    0.42      0.000 CONT 1
  0.42    3  0      (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
APW/LAPW)
 0   -1.16      0.010 CONT 1
 0    0.42      0.000 CONT 1
 1    0.42      0.000 CONT 1
K-VECTORS FROM UNIT:4   -5.0       2.0      emin/emax
window


The fermi energy is 0.42351 Ry.
and this is my case.struct:

ZrN                                                   
                        
F   LATTICE,NONEQUIV.ATOMS:
2                                                 
MODE OF CALC=RELA
unit=ang                                              
      
  8.711641  8.711641  8.711641 90.000000 90.000000
90.000000                   
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Zr         NPT=  781  R0=0.00001000 RMT=    2.9500  
Z:
40.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
N          NPT=  781  R0=0.00010000 RMT=    1.4000  
Z:
7.0                   
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
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       4
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       7
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       9
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      11
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      12
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      15
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      16
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      17
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      18
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      19
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      20
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      21
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      22
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      24
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      25
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      26
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      27
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      28
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      29
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      30
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      31
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      32
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      33
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      34
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      35
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      36
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      37
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      38
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      39
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      40
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      41
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      42
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      43
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      44
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      45
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      46
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      47
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      48

I have changed the El parameter many times but always
the scf finish with the same error(ghost band).Is
there any body to help me?
Thank you very much.

Best regards,
Z.Charifi




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