[Wien] The coordinations of Oxygen in SrMnO3(P63/mmc)

[wuxiang]

Dear all wien2k users,
 
I input the structural parameters of SrMnO3(P63/mmc) by wien2k-04, as followed,
10.170132 10.170132 17.009621 90.000000 90.000000 120.000000
Sr1 (0, 0, 0)
Sr2(1/3, 2/3, 0.25)
Mn(1/3, 2/3, 0.6138)
O1(0.5, 0, 0)
O2(0.8201, 0.6402, 0.25)

then create the case.struct file, as followed,
-------------------------------------------------------------- 
SrMnO3                                                      
H   LATTICE,NONEQUIV.ATOMS:  5194_P63/mmc                   
MODE OF CALC=RELA unit=bohr
 10.170132 10.170132 17.009621 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
ATOM  -1:X= 0.00000000 Y=0.00000000 Z=0.50000000
Sr1        NPT=  781  R0=0.00001000 RMT=    1.8000   Z: 38.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
ATOM  -2:X= 0.66666667 Y=0.33333333 Z=0.75000000
Sr2        NPT=  781  R0=0.00001000 RMT=    1.8000   Z: 38.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.61385572
          MULT= 4          ISPLIT= 4
ATOM  -3:X= 0.66666667 Y=0.33333333 Z=0.38614428
ATOM  -3:X= 0.66666666 Y=0.33333333 Z=0.11385572
ATOM  -3:X= 0.33333334 Y=0.66666667 Z=0.88614428
Mn         NPT=  781  R0=0.00005000 RMT=    1.6000   Z: 25.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 6          ISPLIT= 8
ATOM  -4:X= 0.50000000 Y=0.50000000 Z=0.50000000
ATOM  -4:X= 0.00000000 Y=0.50000000 Z=0.50000000
ATOM  -4:X= 0.00000000 Y=0.50000000 Z=0.00000000
ATOM  -4:X= 0.50000000 Y=0.00000000 Z=0.50000000
ATOM  -4:X= 0.50000000 Y=0.50000000 Z=0.00000000
O 1        NPT=  781  R0=0.00010000 RMT=    1.7000   Z:  8.0
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.82010728 Y=0.64021630 Z=0.25000000
          MULT=12          ISPLIT= 8
ATOM  -5:X= 0.17989272 Y=0.35978370 Z=0.75000000
ATOM  -5:X= 0.17989098 Y=0.82010728 Z=0.75000000
ATOM  -5:X= 0.82010902 Y=0.17989272 Z=0.25000000
ATOM  -5:X= 0.64021630 Y=0.82010728 Z=0.75000000
ATOM  -5:X= 0.35978370 Y=0.17989272 Z=0.25000000
ATOM  -5:X= 0.35978370 Y=0.17989098 Z=0.25000000
ATOM  -5:X= 0.64021630 Y=0.82010902 Z=0.75000000
ATOM  -5:X= 0.82010902 Y=0.64021630 Z=0.25000000
ATOM  -5:X= 0.17989098 Y=0.35978370 Z=0.75000000
ATOM  -5:X= 0.17989272 Y=0.82010902 Z=0.75000000
ATOM  -5:X= 0.82010728 Y=0.17989098 Z=0.25000000
O 2        NPT=  781  R0=0.00010000 RMT=    1.7000   Z:  8.0
--------------------------------------------------------------

The problem is that the coordinations of the No.5 atom (O 2) is wrong, repeated twice. why? could you tell me if you know? Thanks





　　　　　　　　wuxiang
　　　　　　　　wuxiang at ihep.ac.cn
　　　　　　　　　　2005-11-24