<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Dongbo Wang, <div class=""><br class=""></div><div class="">in case you already have a converged WF using the same basis set etc., you can simply </div><div class="">restart by SCF_GUESS RESTART and set MAX_SCF 1 to do a single diagonalization to </div><div class="">compute your properties.</div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 22.03.2021 um 08:41 schrieb Dongbo Wang <<a href="mailto:dongb...@gmail.com" class="">dongb...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Dear
ASSIDUO Network,<div class=""><br class=""></div><div class="">Thanks for your reply. </div><div class="">Here, the non-scf computation mentioned is based on a converged result from scf computation. And I think this non-scf computation is necessary in some task, for example, computing band structure, DOS and some optical properties for large system. Programs like VASP (ICHARG keyword control it) and PWmat give option to do non-scf calculation. I am not sure CP2K have a same module to do non-scf. If some similar keywords exist, please let me know. Thank you so much. </div><div class=""><br class=""></div><div class="">Best regards.</div><div class="">Dongbo Wang</div><div class=""><br class=""></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年3月22日星期一 UTC+8 下午12:12:45<Dongbo Wang> 写道：<br class=""></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-users and developers,<div class=""><br class=""></div><div class="">Can anyone give me some suggestions about non-scf computation in cp2k? Thank you very much!</div><div class=""><br class=""></div><div class="">Best regards.</div><div class="">Dongbo Wang</div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
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