<div dir="ltr">It would be more useful if you can provide your full input file.<div><br></div><div>As I said in the first post, you need to rotate your lattice if you swap BETA and GAMMA angles, i.e. you need to change the whole coordinate system and coordiantes of all the atoms. The "ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor" error message might mean you have a very bad geometry, which is related to the way you set your CELL section.</div><div><br></div><div>SL</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 17 February 2015 at 16:11, Laszlo Ryan Seress <span dir="ltr"><<a href="mailto:laszlo...@gmail.com" target="_blank">laszlo...@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"><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><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><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><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>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><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>
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