<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Dear WIEN2k users and developers</p>
<p><span> </span><span> </span>I think I found a curious fault in WIEN2k;</p>
<p><span> </span><span> </span>I am working with a pyrochlore structure;</p>
<p>Sm2TaInO7 SG 227</p>
<p>Sm 0 0 0 sof 1</p>
<p>Ta 1/2 1/2 1/2 sof 0.5</p>
<p>In 1/2 1/2 1/2 sof 0.5</p>
<p>O 0.8302 5/8 5/8 sof 1</p>
<p>O 7/8 7/8<span> </span>7/8 sof 1</p>
<p>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;<br>
</p>
<p>B LATTICE,NONEQUIV.ATOMS: 8 74_Imma <br>
14.090637 14.090637 19.927170 90.000000 90.000000 90.000000<br>
Sm ATOM 1: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
Sm ATOM 2: X=0.75000000 Y=0.25000000 Z=0.25000000<br>
Ta ATOM 3: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
O ATOM 4: X=0.00000000 Y=0.75000000 Z=0.33020000<br>
O ATOM 5: X=0.70520000 Y=0.95520000 Z=0.37500000<br>
O ATOM 6: X=0.00000000 Y=0.25000000 Z=0.08020000<br>
O ATOM 7: X=0.00000000 Y=0.25000000 Z=0.37500000<br>
In ATOM 8: X=0.25000000 Y=0.75000000 Z=0.25000000<br>
but when I put instead of 2 Ta and 2 In, I put 2 Ta, 1 In and 1 Bi</p>
<p>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</p>
<p>When I run with SOC I get that the gamma angle is not 90</p>
<p>and in running <br>
</p>
<p>runsp -so -orb <br>
</p>
<p>I get</p>
<p>... <br>
</p>
<p>LAPW2 END<br>
SUMPARA END<br>
gamma not equal 90</p>
<p>...</p>
<p>and the convergence was incredibly slow</p>
<p><span> </span><span> </span>I did a further excercise; </p>
<p>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<br>
</p>
<p><br>
</p>
<p><span> </span><span> </span>Thanks</p>
<p><br>
</p>
<p><span> </span><span> </span><span> </span><span> </span><span> </span>
Pablo de la Mora</p>
<p>****************</p>
<p>Sm4Ta2InBiO14.struct</p>
<p>--------------------<br>
</p>
<p>Sm4Ta2InBiO14 s-o calc. M|| 0.00 0.00 1.00<br>
CXZ LATTICE,NONEQUIV.ATOMS: 11 12 C2/m<br>
MODE OF CALC=RELA unit=ang <br>
24.405699 14.090637 14.090637 90.000000 90.000000125.264390<br>
ATOM 1: X=0.75000000 Y=0.00000000 Z=0.25000000<br>
MULT= 2 ISPLIT= 8<br>
1: X=0.25000000 Y=0.00000000 Z=0.25000000<br>
Sm1 NPT= 781 R0=0.00001000 RMT= 2.3600 Z: 62.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Sm2 NPT= 781 R0=0.00001000 RMT= 2.3600 Z: 62.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 3: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Sm3 NPT= 781 R0=0.00001000 RMT= 2.3600 Z: 62.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 4: X=0.75000000 Y=0.50000000 Z=0.75000000<br>
MULT= 2 ISPLIT= 8<br>
4: X=0.25000000 Y=0.50000000 Z=0.75000000<br>
Ta1 NPT= 781 R0=0.00000500 RMT= 2.0700 Z: 73.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 5: X=0.08020000 Y=0.83020000 Z=0.00000000<br>
MULT= 2 ISPLIT= 8<br>
5: X=0.91980000 Y=0.16980000 Z=0.00000000<br>
O 1 NPT= 781 R0=0.00010000 RMT= 1.7800 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 6: X=0.62500000 Y=0.58020000 Z=0.70520000<br>
MULT= 4 ISPLIT= 8<br>
6: X=0.37500000 Y=0.41980000 Z=0.70520000<br>
6: X=0.37500000 Y=0.41980000 Z=0.29480000<br>
6: X=0.62500000 Y=0.58020000 Z=0.29480000<br>
O 2 NPT= 781 R0=0.00010000 RMT= 1.7800 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 7: X=0.62500000 Y=0.16980000 Z=0.70520000<br>
MULT= 4 ISPLIT= 8<br>
7: X=0.37500000 Y=0.83020000 Z=0.70520000<br>
7: X=0.37500000 Y=0.83020000 Z=0.29480000<br>
7: X=0.62500000 Y=0.16980000 Z=0.29480000<br>
O 3 NPT= 781 R0=0.00010000 RMT= 1.7800 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 8: X=0.33020000 Y=0.58020000 Z=0.00000000<br>
MULT= 2 ISPLIT= 8<br>
8: X=0.66980000 Y=0.41980000 Z=0.00000000<br>
O 4 NPT= 781 R0=0.00010000 RMT= 1.7800 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 9: X=0.62500000 Y=0.87500000 Z=0.00000000<br>
MULT= 2 ISPLIT= 8<br>
9: X=0.37500000 Y=0.12500000 Z=0.00000000<br>
O 5 NPT= 781 R0=0.00010000 RMT= 1.7800 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 10: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
In1 NPT= 781 R0=0.00001000 RMT= 2.0700 Z: 49.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 11: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Bi1 NPT= 781 R0=0.00000500 RMT= 2.0700 Z: 83.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
0 NUMBER OF SYMMETRY OPERATIONS<br>
</p>
<p><br>
</p>
<p></p>
</div>
</body>
</html>