Mohit, can't help you there, but I have exactly the same problem with a struct file (Mo3Sb7), which I used 2 years ago with the pre-compiled linux executables.
Now with ifort/mkl, x symmetry (compiled fine thanks to Peter's and Gerhard's hints) does the same to me, to be precise, the "copy struct_st" option empties the struct file except for its first four lines. This doesn't happen all the time, for example the TiC example is ok. Kind of, because x symmetry can't "DETERMINE LOCAL ROTATION MATRIX", which it should for this NaCl structure. On the same machine, the version compiled with gfortran/goto runs fine. Including Mo3Sb7, TiC, and the local rotation matrices. If somebody wants to have a look, I am copying the files below. Holger [All with wien2k_9.2] I) TiC.outputs 1) ifort For Ti: pointgroup is m3m (pos. iatnr!!) axes should be: any z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 WARNING !!! DET(CB)=0 COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! For C: pointgroup is m3m (pos. iatnr!!) axes should be: any z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 0.0000 0.0000 0 WARNING !!! DET(CB)=0 COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! 2) gfortran For Ti: pointgroup is m3m (pos. iatnr!!) axes should be: any z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 (same vectors as above) LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 ****** IATNR IN STRUCT_ST CHANGED TO A POSITIVE NUMBER ****** For C: pointgroup is m3m (pos. iatnr!!) axes should be: any z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 (different y vector) WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 II) Mo3Sb7.outputs 1) ifort pointgroup is 4mm (neg. iatnr!!) axes should be: 4 || z, m n y z-rotation vector: 1.0000 0.0000 0.0000 y-rotation vector: 0.0000 1.0000 0.0000 2 WARNING !!! DET(CB)=0 COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! z-rotation vector: 1.0000 0.0000 0.0000 y-rotation vector: 0.0000 1.0000 1.0000 2 WARNING !!! DET(CB)=0 COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! z-rotation vector: 1.0000 0.0000 0.0000 y-rotation vector: 0.0000 -1.0000 1.0000 2 WARNING !!! DET(CB)=0 COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! z-rotation vector: 1.0000 0.0000 0.0000 y-rotation vector: 0.0000 0.0000 1.0000 2 WARNING !!! DET(CB)=0 COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! and end of file -> struct: Mo3Sb7 B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m MODE OF CALC=RELA unit=ang 18.063899 18.063899 18.063899 90.000000 90.000000 90.000000 (that's it) 2) gfortran pointgroup is 4mm (neg. iatnr!!) axes should be: 4 || z, m n y z-rotation vector: 1.0000 0.0000 0.0000 y-rotation vector: 0.0000 1.0000 0.0000 2 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -> struct: Mo3Sb7 B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m MODE OF CALC=RELA unit=ang 18.063899 18.063899 18.063899 90.000000 90.000000 90.000000 ATOM -1: X=0.34320000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -1: X=0.65680000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.34320000 Z=0.00000000 -1: X=0.00000000 Y=0.65680000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.34320000 -1: X=0.00000000 Y=0.00000000 Z=0.65680000 Mo1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 42.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -2: X=0.75000000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.50000000 -2: X=0.00000000 Y=0.75000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.25000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 Sb1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 51.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -3: X=0.16220000 Y=0.16220000 Z=0.16220000 MULT= 8 ISPLIT= 4 -3: X=0.83780000 Y=0.83780000 Z=0.83780000 -3: X=0.83780000 Y=0.16220000 Z=0.16220000 -3: X=0.16220000 Y=0.83780000 Z=0.83780000 -3: X=0.83780000 Y=0.83780000 Z=0.16220000 -3: X=0.16220000 Y=0.16220000 Z=0.83780000 -3: X=0.16220000 Y=0.83780000 Z=0.16220000 -3: X=0.83780000 Y=0.16220000 Z=0.83780000 Sb2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 51.0 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 2 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 3 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 4 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 5 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 6 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 7 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 8 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 9 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 10 0 0 1 0.00000000 1 0 0 0.00000000 0-1 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 1 0 0 0.00000000 0 1 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 0 1 0 0.00000000 1 0 0 0.00000000 16 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 17 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 18 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 19 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 20 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 21 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 22 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 23 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 24 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 25 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 26 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 27 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 28 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 29 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 30 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 31 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 32 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 33 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 34 -1 0 0 0.00000000 0-1 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 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 38 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 39 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 40 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 41 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 42 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 43 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 44 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 45 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 46 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 47 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 48