<div dir="ltr"><b>1. the system(containing more than 1000 atoms) is too big;</b><div><b>2. using <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#list_PREFERRED_DIAG_LIBRARY" style="line-height:17px;text-indent:0em;font-family:Simsun;font-size:medium" target="_blank">PREFERRED_DIAG_LIBRARY</a> <wbr>in <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" style="font-family:monospace;text-transform:uppercase" target="_blank">CP2K_INPUT</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank">GLOBAL</a> section can speedup the simulation, set <span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase">PREFERRED_DIAG_LIBRARY=<wbr>ELPA, </span>but you should install elpa     library before using it<span style="color: rgb(0, 0, 0); font-family: monospace; text-transform: uppercase;">;</span></b></div><div><b>3. the cutoff may be too small, the bigger values will be slower;</b></div><div><b>4. the EPS_SCF is too big,  tunning it to small( for example, 4.0E-7, the simulation will be slower);</b></div><div><b>5. using the relaxed system can speedup convergence.</b></div><div><br></div></div>