[Wien] cell parameters are not consistent

[Rocquefelte]

Your assumption is not correct.

The space group 15, by convention is: C 1 2/c 1, meaning that the 
monoclinic axis is along b.

If you express this space group in the WIEN2k setting, you must use 
another convention which will lead to the space group B 1 1 2/b, meaning 
that the monoclinic axis is along c.

To do this modification, use the utility SETSTRU  on the Bilbao server.

Regards

Xavier



Le 11/2/2012 9:46 AM, j.baltrusaitis at utwente.nl a écrit :
>
> Hi all,
>
> I am setting up files using StructGen of C2/c symmetry crystal with 4 
> inequivalent atoms as below
>
> C 2/c
>
> a 7.247 b 11.697 c 5.090 alpha 90 beta 134.226 gamma 90
>
> Positions
>
> 283    0.0   0.134 0.75
>
> 23   0.0 0.370 0.25
>
> 8   0.261 0.051 0.380
>
> 8   0.354 0.208 0.861
>
> It's a monoclinic structure with 4 symmetry elements, group 15 from 
> Bilbao server. StructGen, however shows B2b as group 15, I assumed 
> it's due to the unique axis b so I still went with it. But then I am 
> getting '*Error* - cell parameters are not consistent with space 
> group' no matter what. By looking at the struct file, it's clear that 
> something is not right since there are no symmetry operations. I got 
> structure from some other computational paper so positions should be right
>
> Thanks
>
> Jonas
>
> BiVO4
>
> CXZ LATTICE,NONEQUIV.ATOMS:  415_B2/b
>
> MODE OF CALC=RELA unit=ang
>
>  13.694851 22.104135  9.618710 90.010000134.226000 90.010000
>
> ATOM  -1: X=0.00000000 Y=0.13400000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> Bi83       NPT=  781  R0=0.00000500 RMT=    1.9100   Z: 83.0
>
> 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=0.37000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> V 23       NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 23.0
>
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>
>                      0.0000000 0.0000000 0.0000000
>
>                      0.0000000 0.0000000 0.0000000
>
> ATOM   3: X=0.26100000 Y=0.05100000 Z=0.38000000
>
>           MULT= 1          ISPLIT= 8
>
> O 8        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  8.0
>
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>
>                      0.0000000 0.0000000 0.0000000
>
>                      0.0000000 0.0000000 0.0000000
>
> ATOM   4: X=0.35400000 Y=0.20800000 Z=0.86100000
>
>           MULT= 1          ISPLIT= 8
>
> O 8        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  8.0
>
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>
>                      0.0000000 0.0000000 0.0000000
>
>                      0.0000000 0.0000000 0.0000000
>
>    0      NUMBER OF SYMMETRY OPERATIONS
>
>
>
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