Dear Mathias, <div><br /></div><div>I tried the KEEP_ANGLES, and indeed it keeps the cell vectors, but only the first step, after that it applies the same transformation . </div><div><br /></div><div>CELL_REF| Volume [angstrom^3]: 2098.417005<br /> CELL_REF| Vector a [angstrom -6.381 -11.052 -0.000 |a| = 12.761263<br /> CELL_REF| Vector b [angstrom -6.381 11.052 0.000 |b| = 12.761263<br /> CELL_REF| Vector c [angstrom 0.000 0.000 -14.879 |c| = 14.879004<br /> CELL_REF| Angle (b,c), alpha [degree]: 90.000000<br /> CELL_REF| Angle (a,c), beta [degree]: 90.000000<br /> CELL_REF| Angle (a,b), gamma [degree]: 120.000000<br /> CELL_REF| Numerically orthorhombic: NO<br /> CELL_OPT| Pressure tolerance [bar]: 100.0<br /> CELL_OPT| Keep angles between the cell vectors: YES<br /> CELL_OPT| Keep cell symmetry: NO<br /> CELL_OPT| Constraint: NONE<br /> *** STARTING CELL OPTIMIZATION ***<br /> CELL| Volume [angstrom^3]: 2098.417005<br /> CELL| Vector a [angstrom]: 12.761 0.000 0.000 |a| = 12.761263<br /> CELL| Vector b [angstrom]: -6.381 11.052 0.000 |b| = 12.761263<br /> CELL| Vector c [angstrom]: 0.000 0.000 14.879 |c| = 14.879004<br /> CELL| Angle (b,c), alpha [degree]: 90.000000<br /> CELL| Angle (a,c), beta [degree]: 90.000000<br /> CELL| Angle (a,b), gamma [degree]: 120.000000<br /> CELL| Numerically orthorhombic: NO<br /> CELL| Volume [angstrom^3]: 2083.849671<br /> CELL| Vector a [angstrom]: 12.727 0.000 0.000 |a| = 12.726904<br /> CELL| Vector b [angstrom]: -6.363 11.022 0.000 |b| = 12.726904<br /> CELL| Vector c [angstrom]: 0.000 0.000 14.856 |c| = 14.855602<br /> CELL| Angle (b,c), alpha [degree]: 90.000000<br /> CELL| Angle (a,c), beta [degree]: 90.000000<br /> CELL| Angle (a,b), gamma [degree]: 120.000000<br /> CELL| Numerically orthorhombic: NO</div><div><br /></div><div>I wonder if is possible to stop this behaviour , </div><div><br /></div><div>best, </div><div><br /></div><div>Andres Ortega</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El lunes, 24 de abril de 2023 a la(s) 17:09:45 UTC+2, Krack Matthias escribió:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Yes, you can try KEEP_ANGLES, but this is not exactly the same constraint, because a and b are allowed to differ in length.<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">oandr...@gmail.com</a> <<a href data-email-masked rel="nofollow">oandr...@gmail.com</a>><br> <b>Date: </b>Monday, 24 April 2023 at 16:56<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:18697] modification of CELL_ parameters<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear Mathias , <u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">thank you for your email <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">However how can I make a cell opt, where I keep the symmetry, <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">then I should just use KEEP_ANGLES , will it be enough?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">best <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Andres <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">El lunes, 24 de abril de 2023 a la(s) 16:40:52 UTC+2, Krack Matthias escribió:<u></u><u></u></span></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi Andres</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">The keyword </span><span style="font-size:11.0pt">SYMMETRY MONOCLINIC_GAMMA_AB</span><span lang="EN-US" style="font-size:11.0pt"> changes the cell as requested. Drop that keyword, if you want to keep the cell vectors from your input.</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><u></u><u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of <span><a href data-email-masked rel="nofollow">oandr...@gmail.com</a></span> <<span><a href data-email-masked rel="nofollow">oandr...@gmail.com</a></span>><br> <b>Date: </b>Monday, 24 April 2023 at 16:33<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:18695] modification of CELL_ parameters</span><span style="font-size:11.0pt"><u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">Dear Cp2k users and developers, <u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">I was wondering if you could help me with a doubt i have , <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">does cp2k modifies the cell vectors (applies an operation to them) once you set up a cell opt calculations <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">for example <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">say you have a systems with these cell parameters in the input file <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> &CELL<br> A -1.59515785 -2.7628944422923 -3.9070099102745e-16<br> B -1.59515785 2.7628944422923 1.9535049551373e-16<br> C 0.0 0.0 -14.879004<br> MULTIPLE_UNIT_CELL 4 4 1<br> SYMMETRY MONOCLINIC_GAMMA_AB<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">but once the simulations starts it becomes <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">CELL_TOP| Volume [angstrom^3]: 2098.417005<br> CELL_TOP| Vector a [angstrom 12.761 0.000 0.000 |a| = 12.761263<br> CELL_TOP| Vector b [angstrom -6.381 11.052 0.000 |b| = 12.761263<br> CELL_TOP| Vector c [angstrom 0.000 0.000 14.879 |c| = 14.879004<br> CELL_TOP| Angle (b,c), alpha [degree]: 90.000000<br> CELL_TOP| Angle (a,c), beta [degree]: 90.000000<br> CELL_TOP| Angle (a,b), gamma [degree]: 120.000000<br> CELL_TOP| Requested initial symmetry: MONOCLINIC_GAMMA_AB<br> CELL_TOP| Numerically orthorhombic: NO<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">So if you notices the magnitudes are the same but vector a, and b are in a different basis. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">Is there a way to avoid this ? <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">best<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">Andres Ortega<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span style="font-size:11.0pt">-- <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 <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d1809a50-7ad4-41a3-abe9-d10c4e3e8d2dn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es-419&q=https://groups.google.com/d/msgid/cp2k/d1809a50-7ad4-41a3-abe9-d10c4e3e8d2dn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1682436502692000&usg=AOvVaw0_q2WsDMgnTKS4EgXveGs5"> https://groups.google.com/d/msgid/cp2k/d1809a50-7ad4-41a3-abe9-d10c4e3e8d2dn%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </blockquote> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/dee9e13a-1c47-4128-bff2-17ea252ac5d9n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es-419&q=https://groups.google.com/d/msgid/cp2k/dee9e13a-1c47-4128-bff2-17ea252ac5d9n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1682436502692000&usg=AOvVaw2O4bi_uucUJB7Anie1wSdX"> https://groups.google.com/d/msgid/cp2k/dee9e13a-1c47-4128-bff2-17ea252ac5d9n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </blockquote></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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/31e61f34-1b3c-4ac6-b3f6-282c1f6fca3an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/31e61f34-1b3c-4ac6-b3f6-282c1f6fca3an%40googlegroups.com</a>.<br />