<div dir="ltr"><div>Hi Yingchun,</div><div><br></div>Thanks. Will the keyword BS fix the occupation during SCF calculations?<div><br></div><div>Best,</div><div>Xiaoming<br><br>On Sunday, January 6, 2019 at 9:31:24 PM UTC-5, Yingchun Zhang wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Never did excited state. Have a look at <a href="https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-6_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND%2FBS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHZ-Rdz5XLsBhXA0w_Ox_PBlhPh0w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-6_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND%2FBS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHZ-Rdz5XLsBhXA0w_Ox_PBlhPh0w';return true;">https://manual.cp2k.org/cp2k-<wbr>6_1-branch/CP2K_INPUT/FORCE_<wbr>EVAL/SUBSYS/KIND/BS.html</a> <br></div></blockquote></div></div>