<div dir="auto">Dear Malik,<div dir="auto"><br></div><div dir="auto">You might consider further increasing the CUTOFF. Values up to higher triple digits might be necessary to completely converge your energies depending on the system you are simulating.</div><div dir="auto"><br></div><div dir="auto">Yours sincerely, </div><div dir="auto">Patrick Gono </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 10 Oct 2019, 13:13 Akshay Malik, <<a href="mailto:akshayma...@gmail.com">akshayma...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear all,</div><div>I am trying to do cutoff-convergence for my system but it is only converging up to two digits after the decimal point.</div><div>Please suggest some method by which I can get converged energy up to 6 decimals. <br></div><div><br></div><div># Grid cutoff vs total energy</div># Date: Thu Oct 10 16:37:32 IST 2019<br># PWD: /home/space/cp2k/cutoff-convergence<br># REL_CUTOFF = 60<br># Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on grid 3 | NG on grid 4<br> 50.00 -1337.8915343935 668903 50882 240 0<br> 100.00 -1351.0266889654 1216132 286203 11290 0<br> 150.00 -1351.6349634609 1071797 364690 75938 1200<br> 200.00 -1351.6825629692 975942 418150 115933 3600<br> 250.00 -1351.6992612267 875755 439820 192650 5400<br> 300.00 -1351.6990099247 791971 424161 286203 11290<br> 350.00 -1351.6961310939 735698 431201 323555 23171<br> 400.00 -1351.6944391280 687700 428173 341928 55824<br> 450.00 -1351.6933108152 644645 427152 364690 77138<br><div> 500.00 -1351.6931016574 603223 441589 368145 100668</div><div><br></div><div><div>I am using this cp2k file section for calculating energy:</div><div>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> BASIS_SET_FILE_NAME GTH_BASIS_SETS<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> &MGRID<br> NGRIDS 4<br> CUTOFF LT_cutoff<br> REL_CUTOFF LT_rel_cutoff<br> &END MGRID<br> &QS<br> EPS_DEFAULT 1.0E-10<br> &END QS<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-6<br> MAX_SCF 1<br> ADDED_MOS 10<br> CHOLESKY INVERSE<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 333<br> &END SMEAR<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.4<br> BETA 0.5<br> NBROYDEN 8<br> &END MIXING<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL BLYP<br> &END<br> &END<br> &END DFT</div></div><div><br></div></div> <p></p> -- <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 <a href="mailto:cp...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CABY4brL%2By7ivi4uSxYvgHBLDBrRjBMAaj-XKUmygNh4LLiF1Jw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">https://groups.google.com/d/msgid/cp2k/CABY4brL%2By7ivi4uSxYvgHBLDBrRjBMAaj-XKUmygNh4LLiF1Jw%40mail.gmail.com</a>.<br> </blockquote></div>