<div dir="ltr"><div>To see really clean convergence you need to turn off multigrids (set ngrids 1).<br></div><div><br></div><div>Your set up is converged at the lowest setting you report.</div><div><br></div><div>We need a new tutorial on how to get happy pw settings.</div><br>On Monday, April 23, 2018 at 11:38:03 AM UTC+1, simin pahlavi wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear aal,<div>Hello. </div><div>I am trying to find a suitable cutoff for my DFT calculation on hydrocarbons according to the cp2k manual </div><div><a href="https://www.cp2k.org/howto:converging_cutoff" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHeI16YFpXApR5fGmB8YOPSHi7nQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHeI16YFpXApR5fGmB8YOPSHi7nQ';return true;">https://www.cp2k.org/howto:<wbr>converging_cutoff</a>. I appriciate any help in advance.<br></div><div>The results never converge and the calculated output for REL_CUTOFF = 60, is as following:</div><div> </div><div><div># Grid cutoff vs total energy</div><div># Date: Fri Apr 20 20:39:04 CEST 2018</div><div># PWD: /u/nsaf/JOBS/Ad-Ml.1/Cutoff-<wbr>test</div><div># REL_CUTOFF = 60</div><div># Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on grid 3 | NG on grid 4</div><div> 800.0 -231.7994673423 73445 28476 128 0</div><div> 850.0 -231.7994673423 73445 28476 128 0</div><div> 900.0 -231.8023753152 69162 25725 7162 0</div><div> 950.0 -231.8023753152 69162 25725 7162 0</div><div>1000.0 -231.8065368280 69162 25725 7162 0</div><div>1050.0 -231.8065368280 69162 25725 7162 0</div><div>1100.0 -231.8065368280 67054 27833 7162 0</div><div>1150.0 -231.8129239556 67054 22834 12161 0</div><div>1200.0 -231.8129239556 67054 22834 12161 0</div><div>1250.0 -231.8129239556 67054 22834 12161 0</div><div>1300.0 -231.8129239556 66339 23501 12209 0</div><div>1350.0 -231.8129239556 66339 23501 12161 48</div><div>1400.0 -231.8148206637 66259 22420 13322 48</div><div>1450.0 -231.8148206637 66211 22468 13322 48</div><div>1500.0 -231.8148206637 66211 22468 13322 48</div><div>1550.0 -231.8158559068 63323 25356 13322 48</div><div>1600.0 -231.8175292623 57217 31462 13322 48</div></div><div>******************************<wbr>******************************<wbr>********************</div><div>Also my input file is :</div><div>******************************<wbr>******************************<wbr>******************</div><div><div>&GLOBAL</div><div> PRINT_LEVEL MEDIUM</div><div># WALLTIME 36:00:00 # changed</div><div> PROJECT cuttoff-test</div><div> RUN_TYPE ENERGY</div><div> SEED 300</div><div>&END GLOBAL</div><div><br></div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ../data/BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ../data/GTH_POTENTIALS</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> NGRIDS 4</div><div> CUTOFF LT_cutoff</div><div> REL_CUTOFF LT_rel_cutoff</div><div> &END</div><div> &QS</div><div> EPS_DEFAULT 1.0E-10</div><div> WF_INTERPOLATION PS</div><div> EXTRAPOLATION_ORDER 3</div><div> METHOD GPW</div><div> &END</div><div><br></div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 5.e-7</div><div> MAX_SCF 1</div><div> &OT</div><div> MINIMIZER DIIS</div><div> &END OT</div><div> &OUTER_SCF</div><div> TYPE NONE</div><div> OPTIMIZER NONE</div><div> EPS_SCF 5.0E-7 </div><div> MAX_SCF 1</div><div> &END OUTER_SCF </div><div> &END SCF</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NN50</div><div> XC_DERIV NN50_SMOOTH</div><div> &END XC_GRID</div><div> &VDW_POTENTIAL </div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME ../data/dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM TRUE</div><div> REFERENCE_C9_TERM TRUE</div><div> LONG_RANGE_CORRECTION TRUE</div><div> VERBOSE_OUTPUT TRUE</div><div> R_CUTOFF 15.0</div><div> &END PAIR_POTENTIAL </div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 16.0 16.0 16.0</div><div> PERIODIC XYZ</div><div> &END CELL</div><div><br></div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</div><div> POTENTIAL GTH-PBE-q1</div><div> &END</div><div><br></div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q4</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div><br></div><div><br></div><div> &TOPOLOGY</div><div> COORDINATE XYZ</div><div> COORD_FILE_NAME ../data/structure </div><div> CONNECTIVITY OFF</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div></div><div><br></div><div><br></div><div><br></div></div></blockquote></div>