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<p>Thank you,</p>
<p>No, I do not think that it is crystallographically wrong, it is just the way that sgroup chooses to put the lines</p>
<p>This way<br>
</p>
<p>. . .</p>
<p> / /<br>
</p>
<p>. . .<br>
</p>
<p>connecting diagonally</p>
<p>or this way<br>
</p>
<p></p>
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<p>. . .</p>
<p>| |<br>
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. . .</div>
connecting vertically
<p></p>
<p>both are correct</p>
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.marks@gmail.com></font>
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<p dir="ltr">I agree with you -- it would be nice if 90 was kept although formally I believe it is crystallographically wrong. I have never tried to tweak the code as it is in C which I don't like much. Maybe someone who likes C can look.....</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a previewremoved="true" id="LPlnk451504" href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a previewremoved="true" id="LPlnk882578" href="http://MURI4D.numis.northwestern.edu">
http://MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% gender equity project, <a previewremoved="true" id="LPlnk800644" href="http://www.cfw.org/100-percent">
www.cfw.org/100-percent</a><br>
Co-Editor, Acta Cryst A<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Oct 11, 2016 21:51, "delamora" <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br type="attribution">
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I want to see how Cu interacts with the TiO2 surface, so I construct with 'supercell' an enlarged cell, with
<br>
SG 35 (C m m 2)<small></small><br>
then I attach Cu and O on the surface in a way that I break the symmetry in the b direction<br>
The cell is <span>orthorhombic</span><br>
<br>
CXY LATTICE,NONEQUIV.ATOMS: 21 <br>
<div>MODE OF CALC=RELA unit=bohr<br>
11.187184 23.838706 23.838290 90.0 90.0 90.0<br>
<br>
if I run initialize calculation and then sgroup the new cell changes to <br>
<br>
<div>CXZ LATTICE,NONEQUIV.ATOMS: 28 8 Cm<br>
MODE OF CALC=RELA unit=bohr<br>
23.838706 33.712727 11.187184 90.0 90.0 135.000500<br>
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which is correct, but it is no longer orthogonal which is awkward, one angle changes from
<br>
90 to 135.0005<br>
also the a, b, c => c, a, b<br>
<br>
Also I cannot see the structure with XCrySDen, unless I change the 135.0005 angle by little.<br>
<br>
With the new structure and the old one I managed to make a new TiO2.struct with <span>
orthorhombic and can be seen with XCrySDen<br>
<br>
It would be nice that sgroup would generate a structure with the orthorhombic symmetry<br>
<br>
Saludos<br>
<br>
Pablo de la Mora<br>
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