<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">CP2K always initializes the cell by aligning the lattice vector a with the x axis and then the vector b is placed in the xy plane, even if A, B, and C are explicitly specified in the input. That transformation should not matter as the atomic coordinates are transformed accordingly. Sorry, could have noted that earlier.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;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">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Andres Ortega <oandresg15@gmail.com><br> <b>Date: </b>Tuesday, 25 April 2023 at 09:11<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:18703] modification of CELL_ parameters<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear Matthias, <o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I tried your suggestion, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">the transformation still occurs in the first step of the optimization , I also try just keeping using the default of FORMAT, it doesnt work <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">best, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Andres <o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">El lun, 24 abr 2023 a la(s) 21:21, Krack Matthias (<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>) escribió:<o:p></o:p></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> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-GB" style="font-size:11.0pt">You can try to drop the keyword FORMAT DCD_ALIGNED_CELL or use just FORMAT DCD instead.</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-GB" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <b><span lang="DE" style="font-size:11.0pt">Von:</span></b><span lang="DE" style="font-size:11.0pt"> <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <b>Im Auftrag von </b><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a><br> <b>Gesendet:</b> Montag, 24. April 2023 19:16<br> <b>An:</b> cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Betreff:</b> Re: [CP2K:18701] modification of CELL_ parameters<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt">Dear Matthias, <o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt">this could be an example <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt"><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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt">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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt"> 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 <a href="http://aiida.coords.xyz" target="_blank">aiida.coords.xyz</a><br> MULTIPLE_UNIT_CELL 4 4 1<br> &END TOPOLOGY<br> &END SUBSYS<br> &END FORCE_EVAL<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt">&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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt">&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<o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="DE" style="font-size:11.0pt">El lunes, 24 de abril de 2023 a la(s) 18:08:49 UTC+2, Krack Matthias escribió:<o:p></o:p></span></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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="EN-GB" style="font-size:11.0pt">Without the full input, it is difficult to give further hints.</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:71.4pt"> <span lang="EN-GB" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <b><span lang="DE" style="font-size:11.0pt">Von:</span></b><span lang="DE" style="font-size:11.0pt"> <span class="m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span> <<span class="m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>> <b>Im Auftrag von </b><span class="m6210757178985604662msohyperlink"><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a></span><br> <b>Gesendet:</b> Montag, 24. April 2023 17:30<br> <b>An:</b> cp2k <<span class="m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>><br> <b>Betreff:</b> Re: [CP2K:18699] modification of CELL_ parameters<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt">Dear Mathias, <o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt">I tried the KEEP_ANGLES, and indeed it keeps the cell vectors, but only the first step, after that it applies the same transformation . <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt">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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt">I wonder if is possible to stop this behaviour , <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt">best, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt">Andres Ortega<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" style="font-size:11.0pt">El lunes, 24 de abril de 2023 a la(s) 17:09:45 UTC+2, Krack Matthias escribió:<o:p></o:p></span></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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <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.</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:142.8pt"> <b><span lang="DE" style="font-size:12.0pt;color:black">From: </span></b><span class="m6210757178985604662msohyperlink"><span lang="DE" style="font-size:12.0pt;color:black"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span></span><span lang="DE" style="font-size:12.0pt;color:black"> <<span class="m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>> on behalf of <span class="m6210757178985604662msohyperlink"><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a></span> <<span class="m6210757178985604662msohyperlink"><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a></span>><br> <b>Date: </b>Monday, 24 April 2023 at 16:56<br> <b>To: </b>cp2k <<span class="m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>Re: [CP2K:18697] modification of CELL_ parameters</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt">Dear Mathias , <o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt">thank you for your email <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt">However how can I make a cell opt, where I keep the symmetry, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt">then I should just use KEEP_ANGLES , will it be enough?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt">best <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt">Andres <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" style="font-size:11.0pt">El lunes, 24 de abril de 2023 a la(s) 16:40:52 UTC+2, Krack Matthias escribió:<o:p></o:p></span></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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi Andres</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="EN-US" style="font-size:11.0pt">The keyword </span><span lang="DE" 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 lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:178.8pt"> <b><span lang="DE" style="font-size:12.0pt;color:black">From: </span></b><span class="m6210757178985604662msohyperlink"><span lang="DE" style="font-size:12.0pt;color:black"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span></span><span lang="DE" style="font-size:12.0pt;color:black"> <<span class="m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>> on behalf of <span class="m6210757178985604662msohyperlink"><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a></span> <<span class="m6210757178985604662msohyperlink"><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a></span>><br> <b>Date: </b>Monday, 24 April 2023 at 16:33<br> <b>To: </b>cp2k <<span class="m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:18695] modification of CELL_ parameters</span><span lang="DE" style="font-size:11.0pt"><o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">Dear Cp2k users and developers, <o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">I was wondering if you could help me with a doubt i have , <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">does cp2k modifies the cell vectors (applies an operation to them) once you set up a cell opt calculations <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">for example <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">say you have a systems with these cell parameters in the input file <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" 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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">but once the simulations starts it becomes <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" 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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">So if you notices the magnitudes are the same but vector a, and b are in a different basis. <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">Is there a way to avoid this ? <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">best<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt">Andres Ortega<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" style="font-size:11.0pt"> <o:p></o:p></span></p> </div> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:178.8pt"> <span lang="DE" 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 class="m6210757178985604662msohyperlink"><a href="mailto:cp2k%2Buns...@googlegroups.com" 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style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:142.8pt"> <span lang="DE" 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"> https://groups.google.com/d/msgid/cp2k/dee9e13a-1c47-4128-bff2-17ea252ac5d9n%40googlegroups.com</a>.<o:p></o:p></span></p> </div> </div> </blockquote> </div> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:106.8pt"> <span lang="DE" 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 class="m6210757178985604662msohyperlink"><a href="mailto:cp2k%2Buns...@googlegroups.com" 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