[Wien] blank struct file

[Peter Blaha]

I have no problems with your Mo3Sb7 struct file.

I'm using ifort 11.0 and can get local rotation matrices.

Everything runs as expected.

Check/reinstall your ifort installation. Make sure you are using the 
correct libraries,...

Am 13.05.2010 01:06, schrieb HK:
> 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria