<div dir="ltr">Thank you very much for your swift reply.<o:p></o:p> Task was waiting in the queue yesterday. The simulation time per step is reduced obviously. But the speed gets slower because of the increasing of SCF cycles. # Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] 0 0.000000 9.566949152 2000.000000000 -170530.032653392 -170520.455919565 0.000000000 1 1.000000 9.631592301 2013.513848184 -170530.197758967 -170520.559182878 3368.403749943 2 2.000000 9.844516264 2058.026254206 -170530.614774376 -170520.760553775 119.362696171 3 3.000000 10.134210226 2118.587663569 -170531.251818051 -170521.099615591 140.031235933 103 103.000000 5.131475709 1072.750701983 -170544.302114205 -170530.046201117 479.899127960 104 104.000000 5.085703611 1063.181904658 -170544.285813199 -170530.018294504 466.044290066 105 105.000000 5.031751308 1051.903010733 -170544.056415561 -170529.785912487 447.755058050 122 122.000000 6.246773076 1305.907029920 -170546.291929917 -170529.923306198 866.148313046 123 123.000000 6.724651351 1405.808945809 -170545.774218367 -170528.879454790 852.673817873 124 124.000000 7.087707135 1481.706868681 -170545.226813770 -170527.918999875 866.536659002 Is the following phenomenon normal? *** SCF run converged in 1 steps *** Leaving inner SCF loop after reaching 20 steps. Best regards, Huang 在 2017年4月10日星期一 UTC+8下午5:45:00，zhj...@gmail.com写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">1. the system(containing more than 1000 atoms) is too big;<div>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" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FGLOBAL.html%23list_PREFERRED_DIAG_LIBRARY\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE1--zDc0gEIEgaN78PmRFmO6834A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FGLOBAL.html%23list_PREFERRED_DIAG_LIBRARY\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE1--zDc0gEIEgaN78PmRFmO6834A';return true;">PREFERRED_DIAG_LIBRARY</a> in <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGrhwIJKdGMVLw8iPdrQ9hT1Z19YA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGrhwIJKdGMVLw8iPdrQ9hT1Z19YA';return true;">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FGLOBAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGR2CmNwqDoE6oe8PnEvKbBZ-BGwA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FGLOBAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGR2CmNwqDoE6oe8PnEvKbBZ-BGwA';return true;">GLOBAL</a> section can speedup the simulation, set PREFERRED_DIAG_LIBRARY=ELPA, but you should install elpa library before using it;</div><div>3. the cutoff may be too small, the bigger values will be slower;</div><div>4. the EPS_SCF is too big, tunning it to small( for example, 4.0E-7, the simulation will be slower);</div><div>5. using the relaxed system can speedup convergence.</div><div> </div></div></blockquote></div>