[Wien] Sgroup

[Krzysztof Osuch]

Dear Wien users,

I have intended to carry out spin polarised calculations for HfO_2 in
the orthorhombic phase with the Pbca space group. Using crystallographic
data I created a structure file which is enclosed. Then during
initialisation sgroup created a different structure file (which is also
enclosed) which, I thought, was equivalent to the initial one. However
the two files seems to describe different structures. Spin polarised
calculations lead in the two cases to completely different results. The
initial structure gives results which are consistent with what was
already published in the literature. The structure created by sgroup,
however, gives results very different from the previous ones (e.g. the
structure is magnetically ordered. One can also see that the structures
are different using xcrysden. 

Regards

K. Osuch   
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  HfO2                                                                         
P   LATTICE,NONEQUIV.ATOMS:  3 61 Pbca                                         
             RELA                                                              
 18.930717  9.878774  9.561866 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.38450000 Y=0.03380000 Z=0.24390000
          MULT= 8          ISPLIT= 8
      -1: X=0.38450000 Y=0.46620000 Z=0.74390000
      -1: X=0.11550000 Y=0.53380000 Z=0.24390000
      -1: X=0.61550000 Y=0.96620000 Z=0.75610000
      -1: X=0.88450000 Y=0.03380000 Z=0.25610000
      -1: X=0.61550000 Y=0.53380000 Z=0.25610000
      -1: X=0.88450000 Y=0.46620000 Z=0.75610000
      -1: X=0.11550000 Y=0.96620000 Z=0.74390000
Hf1        NPT=  781  R0=.000050000 RMT=   1.77      Z:  72.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.29020000 Y=0.37160000 Z=0.37200000
          MULT= 8          ISPLIT= 8
      -2: X=0.79020000 Y=0.12840000 Z=0.62800000
      -2: X=0.20980000 Y=0.62840000 Z=0.87200000
      -2: X=0.70980000 Y=0.62840000 Z=0.62800000
      -2: X=0.20980000 Y=0.87160000 Z=0.37200000
      -2: X=0.29020000 Y=0.12840000 Z=0.87200000
      -2: X=0.70980000 Y=0.87160000 Z=0.12800000
      -2: X=0.79020000 Y=0.37160000 Z=0.12800000
O 1        NPT=  781  R0=.000050000 RMT=   1.57      Z:   8.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.02270000 Y=0.24310000 Z=0.00040000
          MULT= 8          ISPLIT= 8
      -3: X=0.02270000 Y=0.25690000 Z=0.50040000
      -3: X=0.47730000 Y=0.74310000 Z=0.00040000
      -3: X=0.52270000 Y=0.24310000 Z=0.49960000
      -3: X=0.97730000 Y=0.75690000 Z=0.99960000
      -3: X=0.97730000 Y=0.74310000 Z=0.49960000
      -3: X=0.52270000 Y=0.25690000 Z=0.99960000
      -3: X=0.47730000 Y=0.75690000 Z=0.50040000
O 2        NPT=  781  R0=.000050000 RMT=   1.57      Z:   8.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0      NUMBER OF SYMMETRY OPERATIONS
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  HfO2                                                                         
P   LATTICE,NONEQUIV.ATOMS:  3 61 Pbca                                         
             RELA                                                              
  9.561871  9.878778 18.930800 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.88450000 Y=0.46620000 Z=0.74390000
          MULT= 8          ISPLIT= 8
      -1: X=0.61550000 Y=0.53380000 Z=0.24390000
      -1: X=0.11550000 Y=0.96620000 Z=0.75610000
      -1: X=0.38450000 Y=0.03380000 Z=0.25610000
      -1: X=0.11550000 Y=0.53380000 Z=0.25610000
      -1: X=0.38450000 Y=0.46620000 Z=0.75610000
      -1: X=0.88450000 Y=0.03380000 Z=0.24390000
      -1: X=0.61550000 Y=0.96620000 Z=0.74390000
Hf1        NPT=  781  R0=.000050000 RMT=   1.77      Z:  72.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.29020000 Y=0.12840000 Z=0.62800000
          MULT= 8          ISPLIT= 8
      -2: X=0.20980000 Y=0.87160000 Z=0.12800000
      -2: X=0.70980000 Y=0.62840000 Z=0.87200000
      -2: X=0.79020000 Y=0.37160000 Z=0.37200000
      -2: X=0.70980000 Y=0.87160000 Z=0.37200000
      -2: X=0.79020000 Y=0.12840000 Z=0.87200000
      -2: X=0.29020000 Y=0.37160000 Z=0.12800000
      -2: X=0.20980000 Y=0.62840000 Z=0.62800000
O 1        NPT=  781  R0=.000050000 RMT=   1.57      Z:   8.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.52270000 Y=0.25690000 Z=0.50040000
          MULT= 8          ISPLIT= 8
      -3: X=0.97730000 Y=0.74310000 Z=0.00040000
      -3: X=0.47730000 Y=0.75690000 Z=0.99960000
      -3: X=0.02270000 Y=0.24310000 Z=0.49960000
      -3: X=0.47730000 Y=0.74310000 Z=0.49960000
      -3: X=0.02270000 Y=0.25690000 Z=0.99960000
      -3: X=0.52270000 Y=0.24310000 Z=0.00040000
      -3: X=0.97730000 Y=0.75690000 Z=0.50040000
O 2        NPT=  781  R0=.000050000 RMT=   1.57      Z:   8.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
-1 0 0 0.5000000
 0-1 0 0.0000000
 0 0 1 0.5000000
       2
-1 0 0 0.0000000
 0 1 0 0.5000000
 0 0-1 0.5000000
       3
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0-1 0.0000000
       4
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       5
 1 0 0 0.5000000
 0 1 0 0.0000000
 0 0-1 0.5000000
       6
 1 0 0 0.0000000
 0-1 0 0.5000000
 0 0 1 0.5000000
       7
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0 1 0.0000000
       8