[Wien] NOT A Bug report: find mistale with space group 141 - I41/amd

[Dong YuHui]

Dear Jorissen Kevin,
I am very sorry about my mistake and thank you for the reply. I check the 
code in SRC_sgropu and find there is only one choice for the space gruop 
141. In fact in the International Tables of Crystallography, 2 origin 
choices are provided to this space gruop. WIWN2k only take the 2nd one. In 
ICSD data, we should select the one labeled I41/amd Z, not I41/amd S.
Your reply confirms this. Thanks again.

Sincerely,

Yu-Hui Dong

On Wed, 24 Sep 2003, Jorissen Kevin wrote:

> Hello Dong Yuhui,
> This is not a bug report, it's an input-problem-report.  You're not the
> first one who meets this 'problem' - in fact, if you search the mailing
> list archives (the old ones) for 'anatase' you will find an e-mail by
> Peter Blaha where he gives the correct struct-file for anatase.
> 
> The input is, indeed, a little tricky.
> 
> Here's the struct I used some time ago :
> 
> anatase
> B   LATTICE,NONEQUIV. ATOMS  2141_I41/amd
> MODE OF CALC=RELA unit=bohr
>   7.135609  7.135609 17.925949 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.87500000
>           MULT= 2          ISPLIT=-2
>       -1: X=0.00000000 Y=0.75000000 Z=0.12500000
> Ti1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 22.0
> LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
>                      0.7071068 0.7071068 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000000 Y=0.25000000 Z=0.66541830
>           MULT= 4          ISPLIT= 8
>       -2: X=0.00000000 Y=0.75000000 Z=0.33458170
>       -2: X=0.00000000 Y=0.75000000 Z=0.91541830
>       -2: X=0.50000000 Y=0.75000000 Z=0.58458170
> O 1        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   16      NUMBER OF SYMMETRY OPERATIONS
> 
> 
> Good luck,
> 
> Kevin.
> 
> 
> -----Oorspronkelijk bericht-----
> Van: Dong YuHui [mailto:dongyh at mail.ihep.ac.cn] 
> Verzonden: maandag 22 september 2003 17:05
> Aan: Peter Blaha
> CC: wien at zeus.theochem.tuwien.ac.at
> Onderwerp: [Wien] Bug report: find mistale with space group 141 -
> I41/amd
> 
> 
> Dear Peter Blaha,
> During the calculation of the TiO2 anatase phase, I input the space
> group 141 - I41/amd, the program generatet the structure file as
> TiO2-ana.struct, which is not consistent with the .cif file from ICSD
> (TiO2-1.cif) and also the data from International Tables for
> Crystallography. The diatance between Ti and O is too samll and the
> calculation can not go on.
> 
> TiO2-ana.struct
> B   LATTICE,NONEQUIV.ATOMS:  2141_I41/amd
> MODE OF CALC=RELA unit=ang
>   7.160553  7.160553 18.022325 90.000000 90.000000 90.000000 ATOM  -1:
> X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 4          ISPLIT= 8
> ATOM  -1:X= 0.25000000 Y=0.75000000 Z=0.25000000
> ATOM  -1:X= 0.00000000 Y=0.50000000 Z=0.00000000
> ATOM  -1:X= 0.25000000 Y=0.25000000 Z=0.75000000
> Ti         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 22.0
> 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=0.28010000
>           MULT= 8          ISPLIT= 8
> ATOM   2:X= 0.00000000 Y=0.00000000 Z=0.71990000
> ATOM   2:X= 0.25000000 Y=0.75000000 Z=0.53010000
> ATOM   2:X= 0.25000000 Y=0.75000000 Z=0.96990000
> ATOM   2:X= 0.00000000 Y=0.50000000 Z=0.28010000
> ATOM   2:X= 0.00000000 Y=0.50000000 Z=0.71990000
> ATOM   2:X= 0.25000000 Y=0.25000000 Z=0.03010000
> ATOM   2:X= 0.25000000 Y=0.25000000 Z=0.46990000
> O          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  8.0
> 
> The positions of Ti should be (0, 0, 0), (0, 1/2, 1/4), (1/2, 1/2, 1/2),
> 
> and (1/2, 0, 3/4) according to the International Tables of 
> Crystallography. Also the positions of O are not consistent with the 
> tables.
> 
> Regards,
> 
> Yu-Hui Dong
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>