[Wien] (no subject)

[saurabh samant]

Dear Peter Blaha & wien2k users,
I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State
Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2),
coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and
(.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2).
The following struct.file is created.
znal2o4
F   LATTICE,NONEQUIV.ATOMS:  3227_Fd-3m
MODE OF CALC=RELA unit=ang
 15.289969 15.289969 15.289969 90.000000 90.000000 90.000000
ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT= 8
ATOM  -1:X= 0.87500000 Y=0.87500000 Z=0.87500000
Zn         NPT=  781  R0=0.00005000 RMT=    2.4000   Z: 30.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 4          ISPLIT= 8
ATOM   2:X= 0.50000000 Y=0.75000000 Z=0.75000000
ATOM   2:X= 0.75000000 Y=0.75000000 Z=0.50000000
ATOM   2:X= 0.75000000 Y=0.50000000 Z=0.75000000
Al         NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 13.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.26540000 Y=0.26540000 Z=0.26540000
          MULT= 8          ISPLIT= 8
ATOM   3:X= 0.73460000 Y=0.73460000 Z=0.73460000
ATOM   3:X= 0.73460000 Y=0.51540000 Z=0.51540000
ATOM   3:X= 0.26540000 Y=0.98460000 Z=0.98460000
ATOM   3:X= 0.98460000 Y=0.98460000 Z=0.26540000
ATOM   3:X= 0.51540000 Y=0.51540000 Z=0.73460000
ATOM   3:X= 0.51540000 Y=0.73460000 Z=0.51540000
ATOM   3:X= 0.98460000 Y=0.26540000 Z=0.98460000
O          NPT=  781  R0=0.00010000 RMT=    1.2000   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
Please confirm that my struct.file is correct.
After initializing sucessfully with RmtKmax=7 & 100 k points in the
whole BZ, while running SCF I got a ROTDEF error. I am sending the
mixer.error file for your reference.
 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index 2 4
 'ROTDEF' - atomposition of jatom   0.5000000   0.5000000   0.5000000
 'ROTDEF' - atomposition of index   0.5000000   0.7500000   0.7500000
Plz help me to pinpoint the problem.
Thanking you,
Saurabh Samanta
Ph.D. student
NIT raipur
India