[Wien] Space Group 12 C2/m

[delamora]

Dear WIEN2k users and developers

        I think I found a curious fault in WIEN2k;

        I am working with a pyrochlore structure;

Sm2TaInO7 SG 227

Sm 0 0 0 sof 1

Ta 1/2 1/2 1/2 sof 0.5

In 1/2 1/2 1/2 sof 0.5

O 0.8302 5/8 5/8 sof 1

O 7/8 7/8 7/8 sof 1

but since I cannot put 1/2 In and 1/2 Ta then I put two of the four atoms in the unit cell with In and two with Ta and I got SG 74 I mma;

B   LATTICE,NONEQUIV.ATOMS:  8 74_Imma
 14.090637 14.090637 19.927170 90.000000 90.000000 90.000000
Sm ATOM   1: X=0.00000000 Y=0.50000000 Z=0.50000000
Sm ATOM   2: X=0.75000000 Y=0.25000000 Z=0.25000000
Ta ATOM   3: X=0.00000000 Y=0.50000000 Z=0.00000000
O  ATOM   4: X=0.00000000 Y=0.75000000 Z=0.33020000
O  ATOM   5: X=0.70520000 Y=0.95520000 Z=0.37500000
O  ATOM   6: X=0.00000000 Y=0.25000000 Z=0.08020000
O  ATOM   7: X=0.00000000 Y=0.25000000 Z=0.37500000
In ATOM   8: X=0.25000000 Y=0.75000000 Z=0.25000000
but when I put instead of 2 Ta and 2 In, I put 2 Ta, 1 In and 1 Bi

then I got group 12 C2/m, this by using "sgroup" but in the list of groups in WIEN2k  StructGen there is only 12 B2/m

When I run with SOC I get that the gamma angle is not 90

and in running

runsp -so -orb

I get

...

LAPW2 END
 SUMPARA END
   gamma not equal 90

...

and the convergence was incredibly slow

        I did a further excercise;

With supercell I changed the cell from CXZ to P then rotated XYZ to YZX so that it would be 12 B2/m, but sgroup returned it again to 12 C2/m


        Thanks


                    Pablo de la Mora

****************

Sm4Ta2InBiO14.struct

--------------------

Sm4Ta2InBiO14                            s-o calc. M||  0.00  0.00  1.00
CXZ LATTICE,NONEQUIV.ATOMS: 11 12 C2/m
MODE OF CALC=RELA unit=ang
 24.405699 14.090637 14.090637 90.000000 90.000000125.264390
ATOM   1: X=0.75000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
       1: X=0.25000000 Y=0.00000000 Z=0.25000000
Sm1        NPT=  781  R0=0.00001000 RMT=    2.3600   Z: 62.0
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=0.00000000
          MULT= 1          ISPLIT= 8
Sm2        NPT=  781  R0=0.00001000 RMT=    2.3600   Z: 62.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Sm3        NPT=  781  R0=0.00001000 RMT=    2.3600   Z: 62.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.75000000 Y=0.50000000 Z=0.75000000
          MULT= 2          ISPLIT= 8
       4: X=0.25000000 Y=0.50000000 Z=0.75000000
Ta1        NPT=  781  R0=0.00000500 RMT=    2.0700   Z: 73.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.08020000 Y=0.83020000 Z=0.00000000
          MULT= 2          ISPLIT= 8
       5: X=0.91980000 Y=0.16980000 Z=0.00000000
O 1        NPT=  781  R0=0.00010000 RMT=    1.7800   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   6: X=0.62500000 Y=0.58020000 Z=0.70520000
          MULT= 4          ISPLIT= 8
       6: X=0.37500000 Y=0.41980000 Z=0.70520000
       6: X=0.37500000 Y=0.41980000 Z=0.29480000
       6: X=0.62500000 Y=0.58020000 Z=0.29480000
O 2        NPT=  781  R0=0.00010000 RMT=    1.7800   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   7: X=0.62500000 Y=0.16980000 Z=0.70520000
          MULT= 4          ISPLIT= 8
       7: X=0.37500000 Y=0.83020000 Z=0.70520000
       7: X=0.37500000 Y=0.83020000 Z=0.29480000
       7: X=0.62500000 Y=0.16980000 Z=0.29480000
O 3        NPT=  781  R0=0.00010000 RMT=    1.7800   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   8: X=0.33020000 Y=0.58020000 Z=0.00000000
          MULT= 2          ISPLIT= 8
       8: X=0.66980000 Y=0.41980000 Z=0.00000000
O 4        NPT=  781  R0=0.00010000 RMT=    1.7800   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   9: X=0.62500000 Y=0.87500000 Z=0.00000000
          MULT= 2          ISPLIT= 8
       9: X=0.37500000 Y=0.12500000 Z=0.00000000
O 5        NPT=  781  R0=0.00010000 RMT=    1.7800   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  10: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
In1        NPT=  781  R0=0.00001000 RMT=    2.0700   Z: 49.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  11: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Bi1        NPT=  781  R0=0.00000500 RMT=    2.0700   Z: 83.0
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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