<div dir="ltr">Please remove the three A/B/C cell vectors, and set your CELL section like this:<div><br></div><div><div>&CELL</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ABC 16.0 15.6 15.6</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ALPHA_BETA_GAMMA 90.00000000 86.40000000 90.00000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>SYMMETRY MONOCLINIC</div><div>&END CELL</div></div><div><br></div><div>SL<br><br>On Tuesday, February 17, 2015 at 2:18:00 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"><div style="font-family:'times new roman',serif">Thank you for your reply. </div><div style="font-family:'times new roman',serif"><br></div><div style="font-family:'times new roman',serif">I tried the following input:</div><div style="font-family:'times new roman',serif"><br></div><div style="font-family:'times new roman',serif"><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 86.40000000 90.00000000</div><div> SYMMETRY MONOCLINIC</div><div> &END CELL</div></div><div style="font-family:'times new roman',serif"><br></div><div style="font-family:'times new roman',serif">but still got this output:</div><div style="font-family:'times new roman',serif"><br></div><div style="font-family:'times new roman',serif"><div> CELL| Volume [angstrom^3]: 3893.760</div><div> CELL| Vector a [angstrom]: 16.000 0.000 0.000 |a| = 16.000</div><div> CELL| Vector b [angstrom]: 0.000 15.600 0.000 |b| = 15.600</div><div> CELL| Vector c [angstrom]: 0.000 0.000 15.600 |c| = 15.600</div><div> CELL| Angle (b,c), alpha [degree]: 90.000</div><div> CELL| Angle (a,c), beta [degree]: 90.000</div><div> CELL| Angle (a,b), gamma [degree]: 90.000</div><div> CELL| Requested initial symmetry: MONOCLINIC</div><div> CELL| Numerically orthorhombic: YES</div></div><div><br></div><div><div style="font-family:'times new roman',serif">It seems to be overwriting my inputted angles and replacing them with 90 degrees.</div><div style="font-family:'times new roman',serif"><br></div><div style="font-family:'times new roman',serif">Best,</div><div style="font-family:'times new roman',serif">Laszlo</div><br></div><div><br></div><div><br><div class="gmail_quote">On Tue, Feb 17, 2015 at 2:02 PM, S Ling <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ZWhMdGwl6WMJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ling...@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" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FCELL.html%23desc_SYMMETRY\46sa\75D\46sntz\0751\46usg\75AFQjCNEO5NavZKlvViqpp_UVlcohcDswcg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FCELL.html%23desc_SYMMETRY\46sa\75D\46sntz\0751\46usg\75AFQjCNEO5NavZKlvViqpp_UVlcohcDswcg';return true;">http://manual.cp2k.org/<wbr>trunk/CP2K_INPUT/FORCE_EVAL/<wbr>SUBSYS/CELL.html#desc_SYMMETRY</a><span><font color="#888888"><div><br></div></font></span><div><span><font color="#888888">SL</font></span><div><div><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><div> <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="javascript:" target="_blank" gdf-obfuscated-mailto="ZWhMdGwl6WMJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ZWhMdGwl6WMJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr">László Ryan Seress<div><a href="javascript:" target="_blank" gdf-obfuscated-mailto="ZWhMdGwl6WMJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">las...@laszloseress.com</a></div></div></div> </div></div> </blockquote></div></div>