<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;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<div style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;" dir="ltr">
<p>Thank you, I tried with a larger difference and it gives the correct orthorhombic structure Fmmm</p>
<div><br>
</div>
In the Al.struct file there is no distinction between cubic F (225) and orthorhombic Fmmm (69) and SYMMETRY does not choose one of them, instead it gives an error, which is confusing.</div>
<div style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;" dir="ltr">
But as you say different parts of the symmetry analysis have different parameters.<br>
<div style="color: rgb(0, 0, 0);">
<hr style="display:inline-block;width:98%" tabindex="-1">
<div class="BodyFragment"><font size="2"><span style="font-size:10pt;">
<div class="PlainText">Make larger distortions, like 2.57, 3.571 3.572<br>
<br>
Otherwise there is some inconsistency between different parts of the <br>
symmetry analysis and some consider these numbers still as identical, <br>
others do not.<br>
<br>
<br>
<br>
Am 06.11.2017 um 21:24 schrieb delamora:<br>
> I am doing calculations with Diamond slightly modified;<br>
> A=3.57, B=3.5701, C=3.5702 (Angstroms)<br>
> C:3/8, 3/8, 3/8<br>
> C:5/8, 5/8, 5/8<br>
> If I initialize in a terminal with<br>
> init<br>
> It gives me the space group 70 Fddd<br>
> but later in symmetry it gives me an error;<br>
> <br>
> ***************<br>
> next is symmery<br>
> > symmetry (14:12:56) SPACE GROUP CONTAINS INVERSION<br>
> 0.001u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w<br>
> ---------- ERROR ------------------<br>
> ERROR: (multiplicity of atom 1 )*(number of <br>
> pointgroup-operations)<br>
> ERROR: is NOT = (number of spacegroup-operations)<br>
> ERROR: MULT: 2 ISYM: 24 NSYM 8<br>
> ERROR: Check your struct file with x sgroup<br>
> ---------- ERROR ------------------<br>
> -----> check in Diamante-ABC.outputs the symmetry operations,<br>
> the point symmetries and compare with results from sgroup<br>
> if you find errors (often from rounding errors of positions), <br>
> apply x patchsymm<br>
> -----> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)<br>
> ********************<br>
> <br>
> If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it <br>
> gives me the same error.<br>
> If I use the 'individual mode' it does not give an error<br>
> <br>
> I think that this is an error of the program, since the SG has been <br>
> changed from 227 to 70, so it should have the reduced symmetry incorporated<br>
> <br>
> I am using WIEN2k 17.1<br>
> <br>
> Pablo<br>
> <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" id="LPlnk141239" previewremoved="true">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="LPlnk263044" previewremoved="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at" id="LPlnk709727" previewremoved="true">
http://www.wien2k.at</a><br>
WWW: <br>
<a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" id="LPlnk322805" previewremoved="true">http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------</a>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" id="LPlnk194921" previewremoved="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<div id="LPBorder_GT_15100069484610.7608600791085346" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;">
<table id="LPContainer_15100069484550.572507900879487" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);" role="presentation" cellspacing="0">
<tbody>
<tr style="border-spacing: 0px;" valign="top">
<td id="TextCell_15100069484570.5053301773704654" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;" colspan="2">
<div id="LPRemovePreviewContainer_15100069484570.5836792385414734"></div>
<div id="LPTitle_15100069484570.7838087568902776" style="top: 0px; color: rgb(0, 120, 215); font-weight: 400; font-size: 21px; font-family: "wf_segoe-ui_light","Segoe UI Light","Segoe WP Light","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; line-height: 21px;">
<a id="LPUrlAnchor_15100069484580.5554277499699504" style="text-decoration: none;" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">Wien -- A Mailing list for WIEN2k users</a></div>
<div id="LPMetadata_15100069484590.12292668205548063" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: 400; font-family: "wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size: 14px; line-height: 14px;">
zeus.theochem.tuwien.ac.at</div>
<div id="LPDescription_15100069484600.14225131553039416" style="display: block; color: rgb(102, 102, 102); font-weight: 400; font-family: "wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">
Your email address: Your name (optional): You may enter a privacy password below. This provides only mild security, but should prevent others from messing with ...</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="LPlnk128821" previewremoved="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div>
</span></font></div>
</div>
</div>
</div>
</body>
</html>