<div dir="ltr"><div>Hi</div><div><br></div><div>Please remove "SYMMETRY MONOCLINIC" from &CELL subsection and run the calculation again and see how it looks like. The MONOCLINIC symmetry in CP2K assumes the beta lattice angle is non-orthogonal. In your case, you have the alpha lattice angle being non-orthogonal, which could be overwritten by the "SYMMETRY MONOCLINIC" setting.</div><div><br></div><div>SL</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 8 June 2015 at 22:24, Jingyun Ye <span dir="ltr"><<a href="mailto:jingyu...@gmail.com" target="_blank">jingyu...@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"><div><div>Dear CP2K user,</div><div><br></div><p style="text-align:center;clear:both"><br></p><div>I am trying to do a geometry optimization for a MOF structure. I optimize the MOF structure using VASP first. The structure look good. But when I use CP2K to do a geometry optimization based on the vasp optimized structure, the BDC linker which has a benzene ring was compressed a little bit. I measure the two angles in the benzene ring are close to 112 degree. All the angles in benzene should be 120 degree. Actually, the same code works very well with another MOF. Does any one give me some suggestion to solve the problem? </div><div><br></div><div>The following are input script. </div><div><br></div><div>&GLOBAL</div><div> PROJECT xxxx</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &SUBSYS</div><div> &CELL</div><div> A 27.8326 0.0000 -1.06844</div><div> B 0.00000 13.3687 0.00000</div><div> C 0.00000 0.00000 7.75655</div><div> SYMMETRY MONOCLINIC</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME ./MIL-140.xyz</div><div> COORD_FILE_FORMAT XYZ</div><div> CONNECTIVITY OFF</div><div> &END TOPOLOGY</div><div> &KIND C</div><div> ....................</div><div> &END KIND</div><div> &END SUBSYS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/GTH_POTENTIALS</div><div> &QS</div><div> EPS_DEFAULT 1.0E-14</div><div> &END QS</div><div> &MGRID</div><div> CUTOFF 360</div><div> NGRIDS 4</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> &SCF</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 1.0E-07</div><div> MAX_SCF 1000</div><div> &OT TRUE</div><div> PRECONDITIONER FULL_ALL</div><div> MINIMIZER CG</div><div> ENERGY_GAP 0.001</div><div> &END OT</div><div> &PRINT</div><div> &RESTART OFF</div><div> &END RESTART</div><div> &END PRINT</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &VDW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> REFERENCE_FUNCTIONAL PBE</div><div> PARAMETER_FILE_NAME ~/input/cp2k/cp2k-2.4.0/tests/QS/dftd3.dat</div><div> R_CUTOFF 10.0</div><div> &END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE MINIMIZATION</div><div> MAX_DR 1.0E-04</div><div> MAX_FORCE 1.0E-05</div><div> RMS_DR 1.0E-05</div><div> RMS_FORCE 1.0E-05</div><div> MAX_ITER 2000</div><div> OPTIMIZER BFGS</div><div> &END GEO_OPT</div></div><div>&END MOTION</div></div><span class="HOEnZb"><font color="#888888">
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