[Wien] symmetry broken for Cccm

[mazin]

Hi,

I am running a pretty standard calculation for the BaFe2As2 
superconductor; have done zillions of those before. For testing 
purposes, I wanted to plot bands for the double-cell AF structure 
(.struct attached), but for the nonmagnetic case and, again, I do think 
I did the same before with no problems. Now I am using the 14.2, and it 
may be that I had used other versions before.
Without magnetism, this structure is equivalent to I4/mmm (and WIEN2k 
does find this symmetry, if both Fe are made equivalent), so the 
resulting band must, up to numerical noise, possess full tetragonal 
symmetry. Yet, the bands along Gamm-X and Gamm-Y are noticeably 
different (note that in this setting X=(1,0,0), but Y=(0,0,1)).
If I use the conventional cell (doubled, Pccm), the resulting bands have 
proper symmetry - even though the underlying unit cell is orthorhombic. 
So, the problem appears if the cell is base-centered.

Thanks!
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Title                                                                          
CXY LATTICE,NONEQUIV.ATOMS:  4 66 Cccm                                         
MODE OF CALC=RELA unit=bohr                                                    
 10.573700 24.466540 10.573700 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.25000000 Y=0.75000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
      -1: X=0.75000000 Y=0.75000000 Z=0.00000000
Ba1        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 56.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -2: X=0.00000000 Y=0.00000000 Z=0.75000000
Fe1        NPT=  781  R0=0.00005000 RMT=    2.3100   Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.75000000
Fe2        NPT=  781  R0=0.00005000 RMT=    2.3100   Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.10406000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -4: X=0.75000000 Y=0.89594000 Z=0.50000000
      -4: X=0.75000000 Y=0.10406000 Z=0.00000000
      -4: X=0.25000000 Y=0.89594000 Z=0.00000000
As1        NPT=  781  R0=0.00001000 RMT=    2.0500   Z: 33.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      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
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.50000000
       3
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.50000000
       4
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       5
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       6
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.50000000
       7
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.50000000
       8