<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">Dear Andres<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> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">If I am not mistaken, the transformation is directly performed after the cell information has been read from the input. Thus all calculations in CP2K are done with that transformed cell including the first SCF.<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> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<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> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias <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 14:28<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:18714] 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">Thank you for your email, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">So what i notice , is that the user can define the A, B , C in a different way that the conventional . <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Actually, the first scf, cp2k do not modify the cell parameters , is when the CELL_OPT starts. <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">This transformation could modify results that are related to the symmetry of a system, like computing a property like a tensor. <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">In principle, if i use this input and just do a GEO_OPT , the cell parameters do not suffer a transformation to the conventional from cp2k. <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Is there a choice to avoid this change in the CELL_OPT ?<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 mar, 25 abr 2023 a la(s) 14:16, 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-US" style="font-size:11.0pt">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.</span><span 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-US" style="font-size:11.0pt"> </span><span 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:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Andres Ortega <<a href="mailto:oandresg15@gmail.com" target="_blank">oandresg15@gmail.com</a>><br> <b>Date: </b>Tuesday, 25 April 2023 at 09:11<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:18703] modification of CELL_ parameters</span><span 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:72.0pt"> <span 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:72.0pt"> <span 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:72.0pt"> <span style="font-size:11.0pt">I tried your suggestion, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span 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:72.0pt"> <span 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:72.0pt"> <span 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:72.0pt"> <span 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:72.0pt"> <span 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:72.0pt"> <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" target="_blank">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-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <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 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:72.0pt"> <span lang="EN-GB" style="font-size:11.0pt"> </span><span 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:107.4pt"> <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</span><span 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:107.4pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:107.4pt"> <span lang="DE" style="font-size:11.0pt">Dear Matthias, </span><span 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:107.4pt"> <span lang="DE" style="font-size:11.0pt">this could be an example </span><span 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:107.4pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:107.4pt"> <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</span><span 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:107.4pt"> <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</span><span 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:107.4pt"> <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</span><span 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:107.4pt"> <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</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:107.4pt"> <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</span><span 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:107.4pt"> <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:</span><span style="font-size:11.0pt"><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:107.4pt"> <span lang="EN-GB" style="font-size:11.0pt">Without the full input, it is difficult to give further hints.</span><span 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:107.4pt"> <span lang="EN-GB" style="font-size:11.0pt"> </span><span 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:142.8pt"> <b><span lang="DE" style="font-size:11.0pt">Von:</span></b><span lang="DE" style="font-size:11.0pt"> <span class="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span> <<span class="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>> <b>Im Auftrag von </b><span class="m-1234508636108722512m6210757178985604662msohyperlink"><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="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>><br> <b>Betreff:</b> Re: [CP2K:18699] modification of CELL_ parameters</span><span 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"> </span><span 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" style="font-size:11.0pt">Dear Mathias, </span><span 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"> </span><span 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">I tried the KEEP_ANGLES, and indeed it keeps the cell vectors, but only the first step, after that it applies the same transformation . </span><span 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"> </span><span 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">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</span><span 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"> </span><span 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">I wonder if is possible to stop this behaviour , </span><span 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"> </span><span 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, </span><span 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"> </span><span 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 Ortega</span><span 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"> </span><span 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) 17:09:45 UTC+2, Krack Matthias escribió:</span><span style="font-size:11.0pt"><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="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 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 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 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 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="m-1234508636108722512m6210757178985604662msohyperlink"><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="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>> on behalf of <span class="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a></span> <<span class="m-1234508636108722512m6210757178985604662msohyperlink"><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="m-1234508636108722512m6210757178985604662msohyperlink"><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 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 Mathias , </span><span 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">thank you for your email </span><span 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"> </span><span 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">However how can I make a cell opt, where I keep the symmetry, </span><span 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">then I should just use KEEP_ANGLES , will it be enough?</span><span 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"> </span><span 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 </span><span 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"> </span><span 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 </span><span 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"> </span><span 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:178.8pt"> <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:</span><span style="font-size:11.0pt"><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:178.8pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi Andres</span><span 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:178.8pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span 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:178.8pt"> <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 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:178.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span 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:178.8pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><span 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:178.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span 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:178.8pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span 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:178.8pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span 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:214.8pt"> <b><span lang="DE" style="font-size:12.0pt;color:black">From: </span></b><span class="m-1234508636108722512m6210757178985604662msohyperlink"><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="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>> on behalf of <span class="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a></span> <<span class="m-1234508636108722512m6210757178985604662msohyperlink"><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="m-1234508636108722512m6210757178985604662msohyperlink"><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 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">Dear Cp2k users and developers, </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">I was wondering if you could help me with a doubt i have , </span><span 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:214.8pt"> <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 </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">for example </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">say you have a systems with these cell parameters in the input file </span><span 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:214.8pt"> <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</span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">but once the simulations starts it becomes </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <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</span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <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. </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">Is there a way to avoid this ? </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">best</span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt">Andres Ortega</span><span 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:214.8pt"> <span lang="DE" style="font-size:11.0pt"> </span><span 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:214.8pt"> <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="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:cp2k%2Buns...@googlegroups.com" target="_blank">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"> https://groups.google.com/d/msgid/cp2k/d1809a50-7ad4-41a3-abe9-d10c4e3e8d2dn%40googlegroups.com</a>.</span><span style="font-size:11.0pt"><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: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="m-1234508636108722512m6210757178985604662msohyperlink"><a href="mailto:cp2k%2Buns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a></span>.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" 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