<div dir="ltr"><div><div><div><div><div>Thank you Samuel and Florian. <br><br></div>I already tried something like this. I don't know why but CONSTRAINTS didn't worked. Below is the setting I am using. I have also attached the cell_opt-pos file. <br><br></div>Could you please suggest me what else can be done.<br><br></div>Best wishes<br></div>Arobendo<br><br></div>Input file : <br><div><div><div><div><div><div><br>###############################################################<br><br>&GLOBAL<br> PROJECT Result-fe-dimer-cell_opt<br> RUN_TYPE CELL_OPT<br>&END GLOBAL<br><br>###############################################################<br><br>&FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> #---------------------------------------------------------<br> &DFT<br> BASIS_SET_FILE_NAME ../../../../Project_CP2K/pot-set/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ../../../../Project_CP2K/pot-set/POTENTIAL<br> UKS <br> CHARGE 0<br> MULTIPLICITY 33<br> &MGRID<br> CUTOFF 300<br> &END MGRID<br> &QS<br> METHOD GPW<br> &END QS<br> &SCF<br> SCF_GUESS ATOMIC <br> EPS_SCF 1.E-6 <br> MAX_SCF 100 <br> &OUTER_SCF <br> EPS_SCF 1.E-6 <br> MAX_SCF 20 <br> &END OUTER_SCF<br> &OT<br> ALGORITHM IRAC<br> PRECONDITIONER FULL_ALL<br> &END OT <br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE <br> &END XC_FUNCTIONAL<br> &XC_GRID <br> XC_SMOOTH_RHO NN10 <br> XC_DERIV SPLINE2_SMOOTH <br> &END XC_GRID<br> &END XC<br> &END DFT<br> #-----------------------------------------------------------<br> &SUBSYS<br> &CELL<br> ABC [angstrom] 14.0995 14.0995 34.5177<br> PERIODIC XYZ # default= XYZ<br> &END CELL<br> &COORD<br> @INCLUDE './fe-4dimer.xyz'<br> &END COORD<br> &KIND H<br> BASIS_SET SZV-MOLOPT-SR-GTH-q1<br> POTENTIAL GTH-PADE-q1<br> &END KIND<br> &KIND C<br> BASIS_SET SZV-MOLOPT-SR-GTH-q4<br> POTENTIAL GTH-PADE-q4<br> &END KIND<br> &KIND O<br> BASIS_SET SZV-MOLOPT-SR-GTH-q6<br> POTENTIAL GTH-PADE-q6<br> &END KIND<br> &KIND Si<br> BASIS_SET SZV-MOLOPT-SR-GTH-q4<br> POTENTIAL GTH-PADE-q4<br> &END KIND<br> &KIND Fe<br> BASIS_SET SZV-MOLOPT-SR-GTH-q16<br> POTENTIAL GTH-PADE-q16<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>############################################################<br>&MOTION<br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ<br> LIST 1 90 179 268 357 446 535 624 # <br> &END FIXED_ATOMS<br> &END CONSTRAINT<br> &CELL_OPT<br> EXTERNAL_PRESSURE 0.0<br> TYPE DIRECT_CELL_OPT<br> OPTIMIZER CG<br> MAX_ITER 20<br> KEEP_ANGLES<br> &CG<br> &LINE_SEARCH<br> TYPE 2PNT<br> &2PNT<br> &END 2PNT<br> &END LINE_SEARCH<br> &END CG<br> &END CELL_OPT<br><br># &CELL_OPT<br># TYPE DIRECT_CELL_OPT # default= DIRECT_CELL_OPT<br># MAX_ITER 200 # default= 200<br># OPTIMIZER BFGS # default= BFGS; for large systems: CG<br># EXTERNAL_PRESSURE [bar] 1.0 # default= 1.0 [bar]<br># KEEP_ANGLES # default= .FALSE.<br># &END<br> &GEO_OPT<br> MAX_ITER 200 # default= 200<br> OPTIMIZER BFGS # default= BFGS ; for large systems: CG<br> &END GEO_OPT<br>&END MOTION<br>############################################################<br><br></div></div></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 5, 2015 at 12:16 PM, Florian Schiffmann <span dir="ltr"><<a href="mailto:flosch...@gmail.com" target="_blank">flosch...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<br><br>CONSTRAINTS will only work as restraints in geometry and cell optimizations. There is one exception and that is the FIXED_ATOMS part of cp2k. For what you want to do, I would either recommend a restraint on the Fe-Fe distance via a COLVAR or using fixed atoms on your whole system and run a cell optimization.In the latter case use the Cell_opt method GEO_OPT and CG as minimizer. Not 100% sure CP2K will be happy about such drastic measures but it will either crash or do what you want.<br><br>Cheers<br>Flo<br></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/X_IGmrmBRKE/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/X_IGmrmBRKE/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div></div></blockquote></div><br></div>