[Wien] centered monoclinic latices

[Travis Sefzik]

I am trying to run a calculation on a crystal with a C2/m space  
group, which needs to be transformed into the B-setting (according to  
the limitations page on the WIEN website).  I was wondering if  
anybody would be help me with this process.  (My apologies if this  
has already been addressed on the mailing list).

I have already put together a struct file, but there still seems to  
be a problem with what I am doing.  I am assuming that it is from the  
limitation.

The struct file that I am using is below:

------------------------------------------------------------------------ 
-------------------------
cell
CXZ LATTICE,NONEQUIV.ATOMS:  512_C2/m
MODE OF CALC=NREL unit=ang
23.081124  5.739290 10.956825 90.000000103.830000 90.000000
ATOM  -1: X=0.09050000 Y=0.00000000 Z=0.79460000
           MULT= 4          ISPLIT= 8
       -1: X=0.59050000 Y=0.50000000 Z=0.79460000
       -1: X=0.90950000 Y=0.00000000 Z=0.20540000
       -1: X=0.40950000 Y=0.50000000 Z=0.20540000
Ga         NPT=  781  R0=0.00005000 RMT=   0.79      Z: 31.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.15866000 Y=0.50000000 Z=0.31402000
           MULT= 4          ISPLIT= 8
       -2: X=0.65870000 Y=0.00000000 Z=0.31402000
       -2: X=0.84130000 Y=0.50000000 Z=0.68600000
       -2: X=0.34130000 Y=0.00000000 Z=0.68600000
Ga         NPT=  781  R0=0.00005000 RMT=   0.79      Z: 31.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                      0.0000000 0.0000000 0.0000000
                      0.0000000 0.0000000 0.0000000
ATOM  -3: X=0.16450000 Y=0.00000000 Z=0.10980000
           MULT= 4          ISPLIT= 8
       -3: X=0.66450000 Y=0.50000000 Z=0.10980000
       -3: X=0.83550000 Y=0.00000000 Z=0.89020000
       -3: X=0.33550000 Y=0.50000000 Z=0.89020000
O          NPT=  781  R0=0.00010000 RMT=   1.10      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=0.17330000 Y=0.00000000 Z=0.56320000
           MULT= 4          ISPLIT= 8
       -4: X=0.67330000 Y=0.50000000 Z=0.56320000
       -4: X=0.82670000 Y=0.00000000 Z=0.43680000
       -4: X=0.32670000 Y=0.50000000 Z=0.43680000
O          NPT=  781  R0=0.00010000 RMT=   1.10      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  -5: X=0.99590000 Y=0.50000000 Z=0.25660000
           MULT= 4          ISPLIT= 8
       -5: X=0.49590000 Y=0.00000000 Z=0.25660000
       -5: X=0.00410000 Y=0.50000000 Z=0.74340000
       -5: X=0.50410000 Y=0.00000000 Z=0.74340000
O          NPT=  781  R0=0.00010000 RMT=   1.10      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
------------------------------------------------------------------------ 
-------------------------




Thanks,
Travis




---
Travis Sefzik
Grandinetti Group
Chemistry Department
The Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

phone: (614) 292-8064
fax: (614) 292-0559
email: tsefzik at chemistry.ohio-state.edu
home: www.chemistry.ohio-state.edu/~tsefzik