Dear Matthias, <div>this could be an example </div><div><br /></div><div><br />&FORCE_EVAL<br /> &DFT<br /> BASIS_SET_FILE_NAME BASIS_MOLOPT<br /> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL<br /> CHARGE 0<br /> &MGRID<br /> CUTOFF 700<br /> NGRIDS 5<br /> REL_CUTOFF 70<br /> &END MGRID<br /> MULTIPLICITY 0<br /> &POISSON<br /> PERIODIC XYZ<br /> &END POISSON<br /> POTENTIAL_FILE_NAME GTH_POTENTIALS<br /> &PRINT<br /> &MO_CUBES<br /> ADD_LAST SYMBOLIC<br /> &EACH<br /> CELL_OPT 0<br /> GEO_OPT 0<br /> &END EACH<br /> NHOMO 1<br /> NLUMO 1<br /> WRITE_CUBE .FALSE.<br /> &END MO_CUBES<br /> &MULLIKEN ON<br /> ADD_LAST SYMBOLIC<br /> &EACH<br /> CELL_OPT 0<br /> GEO_OPT 0<br /> &END EACH<br /> &END MULLIKEN<br /> &END PRINT<br /> &QS<br /> EPS_DEFAULT 1e-12<br /> METHOD GPW<br /> &END QS<br /> &SCF</div><div>EPS_SCF 5e-08<br /> MAX_ITER_LUMO 5000<br /> MAX_SCF 80<br /> &MIXING<br /> ALPHA 0.4<br /> BETA 0.5<br /> METHOD DIRECT_P_MIXING<br /> &END MIXING<br /> &OT<br /> MINIMIZER CG<br /> PRECONDITIONER FULL_ALL<br /> &END OT<br /> &OUTER_SCF<br /> EPS_SCF 5e-08<br /> MAX_SCF 60<br /> &END OUTER_SCF<br /> &PRINT<br /> &RESTART<br /> BACKUP_COPIES 0<br /> &END RESTART<br /> &END PRINT<br /> &END SCF<br /> UKS .FALSE.<br /> &XC<br /> DENSITY_CUTOFF 1e-10<br /> GRADIENT_CUTOFF 1e-10<br /> TAU_CUTOFF 1e-10<br /> &VDW_POTENTIAL<br /> &PAIR_POTENTIAL<br /> PARAMETER_FILE_NAME dftd3.dat<br /> REFERENCE_FUNCTIONAL PBE<br /> R_CUTOFF 10.0<br /> TYPE DFTD3(BJ)<br /> &END PAIR_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> &XC_FUNCTIONAL<br /> &PBE</div><div> PARAMETRIZATION ORIG<br /> &END PBE<br /> &END XC_FUNCTIONAL<br /> &END XC<br /> &END DFT<br /> METHOD QUICKSTEP<br /> STRESS_TENSOR ANALYTICAL<br /> &SUBSYS<br /> &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 /> &END CELL<br /> &KIND Mo<br /> BASIS_SET TZVP-MOLOPT-SR-GTH-q14<br /> POTENTIAL GTH-PBE-q14<br /> &END KIND<br /> &KIND S<br /> BASIS_SET DZVP-MOLOPT-SR-GTH-q6<br /> POTENTIAL GTH-PBE-q6<br /> &END KIND<br /> &TOPOLOGY<br /> COORD_FILE_FORMAT XYZ<br /> COORD_FILE_NAME aiida.coords.xyz<br /> MULTIPLE_UNIT_CELL 4 4 1<br /> &END TOPOLOGY<br /> &END SUBSYS<br />&END FORCE_EVAL</div><div>&GLOBAL<br /> ELPA_KERNEL GENERIC<br /> PRINT_LEVEL MEDIUM<br /> PROJECT aiida<br /> RUN_TYPE CELL_OPT<br />&END GLOBAL<br />&MOTION<br /> &CELL_OPT<br /> &BFGS<br /> TRUST_RADIUS [angstrom] 0.2<br /> &END BFGS<br /> EXTERNAL_PRESSURE [bar] 0.0<br /> KEEP_ANGLES .TRUE.<br /> KEEP_SYMMETRY .FALSE.<br /> MAX_DR [bohr] 0.0005<br /> MAX_FORCE [bohr^-1*hartree] 0.00010<br /> MAX_ITER 1000<br /> OPTIMIZER BFGS<br /> PRESSURE_TOLERANCE [bar] 100<br /> RMS_DR [bohr] 0.0005<br /> RMS_FORCE [bohr^-1*hartree] 0.00010<br /> TYPE DIRECT_CELL_OPT<br /> &END CELL_OPT<br /> &GEO_OPT<br /> &BFGS<br /> TRUST_RADIUS [angstrom] 0.20<br /> &END BFGS<br /> MAX_DR [bohr] 0.0005<br /> MAX_FORCE [bohr^-1*hartree] 0.00010<br /> MAX_ITER 1000<br /> OPTIMIZER BFGS<br /> RMS_DR [bohr] 0.0005<br /> RMS_FORCE [bohr^-1*hartree] 0.00010<br /> TYPE MINIMIZATION<br /> &END GEO_OPT</div><div>&PRINT<br /> &RESTART<br /> BACKUP_COPIES 0<br /> &EACH<br /> CELL_OPT 1<br /> GEO_OPT 1<br /> MD 1<br /> &END EACH<br /> &END RESTART<br /> &TRAJECTORY<br /> &EACH<br /> CELL_OPT 1<br /> GEO_OPT 1<br /> MD 1<br /> &END EACH<br /> FORMAT DCD_ALIGNED_CELL<br /> &END TRAJECTORY<br /> &END PRINT<br />&END MOTION<br /> 161,1 Bot<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El lunes, 24 de abril de 2023 a la(s) 18:08:49 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="DE" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-GB">Without the full input, it is difficult to give further hints.<u></u><u></u></span></p></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> <b>Im Auftrag von </b><a href data-email-masked rel="nofollow">oandr...@gmail.com</a><br> <b>Gesendet:</b> Montag, 24. April 2023 17:30<br> <b>An:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Betreff:</b> Re: [CP2K:18699] modification of CELL_ parameters<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> <p class="MsoNormal" style="margin-left:35.4pt">Dear Mathias, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">I tried the KEEP_ANGLES, and indeed it keeps the cell vectors, but only the first step, after that it applies the same transformation . <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">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<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">I wonder if is possible to stop this behaviour , <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">best, <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">Andres Ortega<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:35.4pt">El lunes, 24 de abril de 2023 a la(s) 17:09:45 UTC+2, Krack Matthias escribió:<u></u><u></u></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:35.4pt"> <span lang="EN-US">Yes, you can try KEEP_ANGLES, but this is not exactly the same constraint, because a and b are allowed to differ in length.</span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="EN-US"> </span><u></u><u></u></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:71.4pt"> <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 16:56<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>Re: [CP2K:18697] modification of CELL_ parameters</span><u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:71.4pt"> Dear Mathias , <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:71.4pt"> thank you for your email <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> However how can I make a cell opt, where I keep the symmetry, <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> then I should just use KEEP_ANGLES , will it be enough?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> best <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> Andres <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> <u></u><u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> El lunes, 24 de abril de 2023 a la(s) 16:40:52 UTC+2, Krack Matthias escribió:<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="DE-CH">Hi Andres</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="DE-CH"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="EN-US">The keyword </span>SYMMETRY MONOCLINIC_GAMMA_AB<span lang="EN-US"> changes the cell as requested. Drop that keyword, if you want to keep the cell vectors from your input.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="EN-US">HTH</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> <span lang="EN-US"> </span><u></u><u></u></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:107.4pt"> <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><u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:107.4pt"> Dear Cp2k users and developers, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> I was wondering if you could help me with a doubt i have , <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> does cp2k modifies the cell vectors (applies an operation to them) once you set up a cell opt calculations <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> for example <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> say you have a systems with these cell parameters in the input file <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> &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></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> but once the simulations starts it becomes <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> 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></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> So if you notices the magnitudes are the same but vector a, and b are in a different basis. <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> Is there a way to avoid this ? <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> best<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> Andres Ortega<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> <u></u><u></u></p> </div> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:107.4pt"> -- <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=1682442809814000&usg=AOvVaw1O9sLDkTwLBr0nyi_UcneA"> https://groups.google.com/d/msgid/cp2k/d1809a50-7ad4-41a3-abe9-d10c4e3e8d2dn%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </blockquote> </div> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> -- <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>.<u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:71.4pt"> 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=1682442809814000&usg=AOvVaw2uIXQ8zBK_Ye3AYWnDEi4o"> https://groups.google.com/d/msgid/cp2k/dee9e13a-1c47-4128-bff2-17ea252ac5d9n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </blockquote> </div> </div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:35.4pt">-- <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></p></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:35.4pt"> 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es-419&q=https://groups.google.com/d/msgid/cp2k/31e61f34-1b3c-4ac6-b3f6-282c1f6fca3an%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1682442809814000&usg=AOvVaw2_X5KPS50thXY7c_qK4D6R"> https://groups.google.com/d/msgid/cp2k/31e61f34-1b3c-4ac6-b3f6-282c1f6fca3an%40googlegroups.com</a>.<u></u><u></u></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/dc90830c-f529-45f7-947e-63daab1dc3c7n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/dc90830c-f529-45f7-947e-63daab1dc3c7n%40googlegroups.com</a>.<br />