<div dir="ltr">OPTION 1 (more stable):<br>delete PURIFICATION_METHOD TRS4<br>OPTION 2 (probably better performance):<br>delete curvy_steps section<br>add <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_MIXING_FRACTION" id="MIXING_FRACTION">MIXING_FRACTION</a> 0.2<br><br>I would try both out and see which one can converge and which is faster.<br></div>