[Wien] Bug report: find mistale with space group 141 - I41/amd

[Dong YuHui]

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