[Wien] blank struct file

Fri May 14 09:25:16 CEST 2010

>I am using gfortran, and i do not have any problem for the same system
when i replace Bi atom by Sc, but as i replace O by He, i am facing the
problem.

Regards
Mohit

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