<!DOCTYPE html>
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Seems like it could be related to numerical precision. Taking
the test2.struct that you sent, I also see the "2 missing" with
WIEN2k 24.1 for Y=0.66666666 for ATOM 74 and 98, but it seems to
go away if Y=0.66666667 is used:</p>
<p>username@computername:~/wiendata/test2$ grep "ATOM 74"
test2.struct<br>
ATOM 74: X=0.33333333 Y=0.66666666 Z=0.70000000<br>
username@computername:~/wiendata/test2$ grep "ATOM 98"
test2.struct<br>
ATOM 98: X=0.33333333 Y=0.66666666 Z=0.50000000<br>
username@computername:~/wiendata/test2$ x symmetry<br>
SPACE GROUP DOES NOT CONTAIN INVERSION<br>
STOP 2 missing <br>
0.141u 0.011s 0:00.15 100.0% 0+0k 0+664io 0pf+0w</p>
<p>username@computername:~/wiendata/test2$ gedit test2.struct<br>
username@computername:~/wiendata/test2$ grep "ATOM 74"
test2.struct<br>
ATOM 74: X=0.33333333 Y=0.66666667 Z=0.70000000<br>
username@computername:~/wiendata/test2$ grep "ATOM 98"
test2.struct<br>
ATOM 98: X=0.33333333 Y=0.66666667 Z=0.50000000<br>
username@computername:~/wiendata/test2$ x symmetry<br>
SPACE GROUP DOES NOT CONTAIN INVERSION<br>
0.190u 0.010s 0:00.20 100.0% 0+0k 0+728io 0pf+0w</p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 5/29/2026 2:57 AM, Stefaan Cottenier
via Wien wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DB8PR09MB41238FD4E889A5083A10B70883162@DB8PR09MB4123.eurprd09.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">@scope { P {margin-top:0;margin-bottom:0;} }</style>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<span style="color: rgb(200, 38, 19);">(I'm re-sending this
message, as the attached struct file in my previous post was
too large. Now it's gzipped and smaller)</span></div>
<div
style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Dear WIEN2k developers,</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
I ran into an issue that is probably a communication problem
between sgroup and symmetry. The attached struct file is a large
supercell (Ag substitutional impurity in hcp-Zn), that has been
created by sgroup as space group P-6 with 102 inequivalent
positions. </div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
When running 'x symmetry' in a folder that contains only this
struct file, it fails for the 18<sup>th</sup> inequivalent
position (Zn17):</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
ATOM 18: X=0.33333333 Y=0.66666666 Z=0.10000000</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
MULT= 2 ISPLIT= 8</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
18: X=0.33333333 Y=0.66666666 Z=0.90000000</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Zn17 NPT= 781 R0=0.00005000 RMT= 2.3700 Z: 30.0</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
0.0000000 1.0000000 0.0000000</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
0.0000000 0.0000000 1.0000000</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
The last lines of case.outputs read:</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
ATOM: 18</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Zn17 operation # 1 1</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Zn17 operation # 22 3 || -z</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
pointgroup is 2 (neg. iatnr!!)</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
axes should be: 2 || z</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Both case.struct_st and case.in2_sy (that are produced by 'x
symmetry') are truncated after the 17<sup>th</sup> inequivalent
position. The screen output is:</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
SPACE GROUP DOES NOT CONTAIN INVERSION</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
2 missing</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
0.010u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
It looks like symmetry finds a point group "2", and does not
recognize that one.</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Not sure whether the problem is in sgroup, in symmetry, or in
the way how they communicate to each other. </div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
This was done with version 24.1. Any suggestion how to fix this?</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Best regards,</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Stefaan</div>
</blockquote>
</body>
</html>