<div dir="ltr"><div class="gmail_default" style="font-family:'times new roman',serif">Thank you for your reply. </div><div class="gmail_default" style="font-family:'times new roman',serif"><br></div><div class="gmail_default" style="font-family:'times new roman',serif">I tried the following input:</div><div class="gmail_default" style="font-family:'times new roman',serif"><br></div><div class="gmail_default" style="font-family:'times new roman',serif"><div class="gmail_default"> &CELL</div><div class="gmail_default"> A 16.00000000 0.000000000 0.000000000</div><div class="gmail_default"> B 0.000000000 15.60000000 0.000000000</div><div class="gmail_default"> C 0.000000000 0.000000000 15.60000000</div><div class="gmail_default"> ALPHA_BETA_GAMMA 90.00000000 86.40000000 90.00000000</div><div class="gmail_default"> SYMMETRY MONOCLINIC</div><div class="gmail_default"> &END CELL</div></div><div class="gmail_default" style="font-family:'times new roman',serif"><br></div><div class="gmail_default" style="font-family:'times new roman',serif">but still got this output:</div><div class="gmail_default" style="font-family:'times new roman',serif"><br></div><div class="gmail_default" style="font-family:'times new roman',serif"><div class="gmail_default"> CELL| Volume [angstrom^3]: 3893.760</div><div class="gmail_default"> CELL| Vector a [angstrom]: 16.000 0.000 0.000 |a| = 16.000</div><div class="gmail_default"> CELL| Vector b [angstrom]: 0.000 15.600 0.000 |b| = 15.600</div><div class="gmail_default"> CELL| Vector c [angstrom]: 0.000 0.000 15.600 |c| = 15.600</div><div class="gmail_default"> CELL| Angle (b,c), alpha [degree]: 90.000</div><div class="gmail_default"> CELL| Angle (a,c), beta [degree]: 90.000</div><div class="gmail_default"> CELL| Angle (a,b), gamma [degree]: 90.000</div><div class="gmail_default"> CELL| Requested initial symmetry: MONOCLINIC</div><div class="gmail_default"> CELL| Numerically orthorhombic: YES</div></div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_default" style="font-family:'times new roman',serif">It seems to be overwriting my inputted angles and replacing them with 90 degrees.</div><div class="gmail_default" style="font-family:'times new roman',serif"><br></div><div class="gmail_default" style="font-family:'times new roman',serif">Best,</div><div class="gmail_default" style="font-family:'times new roman',serif">Laszlo</div><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Feb 17, 2015 at 2:02 PM, S Ling <span dir="ltr"><<a href="mailto:lingsa...@gmail.com" target="_blank">lingsa...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">You need to rotate your lattice so that your beta=86.4, not gamma=86.4. This is the requirement of MONOCLINIC space symmetry in CP2K, see <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#desc_SYMMETRY" target="_blank">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#desc_SYMMETRY</a><span class="HOEnZb"><font color="#888888"><div><br></div></font></span><div><span class="HOEnZb"><font color="#888888">SL</font></span><div><div class="h5"><br><br>On Tuesday, February 17, 2015 at 1:15:44 PM UTC, Laszlo Ryan Seress wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All,<div><br></div><div>I have been having an issue with the symmetry command in the CELL section. My input has:</div><div><br></div><div><div> &CELL</div><div> A 16.00000000 0.000000000 0.000000000</div><div> B 0.000000000 15.60000000 0.000000000</div><div> C 0.000000000 0.000000000 15.60000000</div><div> ALPHA_BETA_GAMMA 90.00000000 90.00000000 86.40000000</div><div> SYMMETRY MONOCLINIC</div><div> &END CELL</div></div><div><br></div><div>but the output has:</div><div><br></div><div><div> CELL_TOP| Volume [angstrom^3]: 3893.760</div><div> CELL_TOP| Vector a [angstrom 16.000 0.000 0.000 |a| = 16.000</div><div> CELL_TOP| Vector b [angstrom 0.000 15.600 0.000 |b| = 15.600</div><div> CELL_TOP| Vector c [angstrom 0.000 0.000 15.600 |c| = 15.600</div><div> CELL_TOP| Angle (b,c), alpha [degree]: 90.000</div><div> CELL_TOP| Angle (a,c), beta [degree]: 90.000</div><div> CELL_TOP| Angle (a,b), gamma [degree]: 90.000</div><div> CELL_TOP| Requested initial symmetry: MONOCLINIC</div><div> CELL_TOP| Numerically orthorhombic: YES</div></div><div><br></div><div>Has anyone had a similar issue with getting the angles changed and the program changing the symmetry from monoclinic to orthorhombic?</div><div><br></div><div>Thanks for any help you may be able to provide.</div><div><br></div><div>Best regards,</div><div>Laszlo </div></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5">
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">László Ryan Seress<div><a href="mailto:las...@laszloseress.com" target="_blank">las...@laszloseress.com</a></div></div></div>
</div></div>