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

[Jorissen Kevin]

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


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