Dear Hongyang<div><br></div><div>you can use the diagonalization also with HSE06</div><div>Best</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, April 24, 2021 at 5:40:45 AM UTC+2 ma...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear cp2k developers and users,<div><br></div><div>I'm a new user of cp2k 8.1.</div><div>I'm currently calculating a 1000 atoms system. However, OT does not perform very well.</div><div>When I use outer-scf method (please have a look of attached si-pbe-01-Outer-SCF-out.txt), the first inner-scf cycle performs pretty well, but the following outer-scf cycle makes the SCF covergence terrible.</div><div>When I do not use outer-scf method (please have a look of attached si-pbe-01-No-Outer-SCF-out.txt), the first SCF cycle converges in 151 steps. However, the following SCF cycle perfoms bad again.</div><div>Use <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/DIAGONALIZATION.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/DIAGONALIZATION.html&source=gmail&ust=1619328791706000&usg=AFQjCNHkoDo44yWEWVDi8PSdFu12hG51ag">DIAGONALIZATION</a> method can give much better performance. But because I need to do HSE06 calculation later, OT is necessary. </div><div>Could someone please provide me some suggestions on improving the OT performance? Thanks!</div><div><br></div><div>Regards,</div><div>Hongyang</div></blockquote></div>