<div dir="ltr"><div class="gmail_default" style="font-family:'times new roman',serif">Thank you again for the reply. I thought this was a really good suggestion so I was surprised to see that it didn't work (and also felt silly that I didn't think of it myself).</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 ran the program twice, with inputs:</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">(run *759)</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"> ABC 16.000 15.600 15.600</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 class="gmail_default"><br></div><div class="gmail_default">and</div><div class="gmail_default"><br></div><div class="gmail_default">(run *762)</div><div class="gmail_default"><br></div><div class="gmail_default"><div class="gmail_default"> &CELL</div><div class="gmail_default"> ABC 16.000 15.600 15.600</div><div class="gmail_default"> ALPHA_BETA_GAMMA 90.00000000 90.00000000 86.40000000</div><div class="gmail_default"> SYMMETRY MONOCLINIC</div><div class="gmail_default"> &END CELL</div><div class="gmail_default"><br></div><div class="gmail_default">Both runs ended with errors. </div><div class="gmail_default"><br></div><div class="gmail_default">Interestingly, in both cases, the output has the following information in the beginning:</div><div class="gmail_default"><br></div><div class="gmail_default"><div class="gmail_default">CELL_TOP| Volume [angstrom^3]: 3886.077</div><div class="gmail_default"> CELL_TOP| Vector a [angstrom 16.000 0.000 0.000 |a| = 16.000</div><div class="gmail_default"> CELL_TOP| Vector b [angstrom 0.000 15.600 0.000 |b| = 15.600</div><div class="gmail_default"> CELL_TOP| Vector c [angstrom 0.000 0.000 15.600 |c| = 15.600</div><div class="gmail_default"> CELL_TOP| Angle (b,c), alpha [degree]: 90.000</div><div class="gmail_default"> CELL_TOP| Angle (a,c), beta [degree]: 90.000</div><div class="gmail_default"> CELL_TOP| Angle (a,b), gamma [degree]: 90.000</div><div class="gmail_default"> CELL_TOP| Requested initial symmetry: MONOCLINIC</div><div class="gmail_default"> CELL_TOP| Numerically orthorhombic: YES</div><div class="gmail_default"><br></div><div class="gmail_default">So still the angles are being overwritten. However, something else is clearly breaking because the program is ending with errors. I don't really know how to interpret the error reports in great detail, but I have attached them in case they prove useful.</div><div class="gmail_default"><br></div><div class="gmail_default">Any thoughts?</div><div class="gmail_default"><br></div><div class="gmail_default">Laszlo</div><div class="gmail_default"><br></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Feb 17, 2015 at 2:32 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">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 style="white-space:pre-wrap"> </span>ABC 16.0 15.6 15.6</div><span class=""><div><span style="white-space:pre-wrap"> </span>ALPHA_BETA_GAMMA 90.00000000 86.40000000 90.00000000</div><div><span style="white-space:pre-wrap"> </span>SYMMETRY MONOCLINIC</div><div>&END CELL</div></span></div><div><br></div><div>SL<span class=""><br><br>On Tuesday, February 17, 2015 at 2:18:00 PM UTC, Laszlo Ryan Seress wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span class=""><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></span><div><br><div class="gmail_quote"><div><div class="h5">On Tue, Feb 17, 2015 at 2:02 PM, S Ling <span dir="ltr"><<a rel="nofollow">ling...@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><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" rel="nofollow" target="_blank">http://manual.cp2k.org/<u></u>trunk/CP2K_INPUT/FORCE_EVAL/<u></u>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><div><div><div><div class="h5">
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