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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