I haven't tried this - but if you set the minimizer to SD (steepest descent) and pick a tiny stepsize value along with the MAX_SCF 1 as Thomas suggested you should get a non-scf calc.<div><br></div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 22, 2021 at 8:26:16 AM UTC do...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear
Thomas Kühne,<div><br></div><div>I had tried non-scf by means as you mentioned. And a periodic electric field was applied in z direction, so the orbital transformation (OT) method was used to SCF computation (PERIODIC_EFIELD keryword can only be used with OT as mentioned on <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PERIODIC_EFIELD.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PERIODIC_EFIELD.html&source=gmail&ust=1616500856917000&usg=AFQjCNGpooywJEnUi_mpaZKiyfrK2oM61Q">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PERIODIC_EFIELD.html</a>). However, I am not sure whether non-scf computation is also effective by using OT method or not. Could you give me suggestions?</div><div><br></div><div>Best regards.</div><div>Dongbo Wang </div><div><div><br></div><div> <br><div><br></div></div></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4:01:49<tkuehne> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Dear Dongbo Wang, <div><br></div><div>in case you already have a converged WF using the same basis set etc., you can simply </div><div>restart by SCF_GUESS RESTART and set MAX_SCF 1 to do a single diagonalization to </div><div>compute your properties.</div><div><br></div><div>Best, </div><div>Thomas Kühne</div><div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 22.03.2021 um 08:41 schrieb Dongbo Wang <<a rel="nofollow">do...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Dear
ASSIDUO Network,<div><br></div><div>Thanks for your reply. </div><div>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><br></div><div>Best regards.</div><div>Dongbo Wang</div><div><br></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></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><br></div><div>Can anyone give me some suggestions about non-scf computation in cp2k? Thank you very much!</div><div><br></div><div>Best regards.</div><div>Dongbo Wang</div></blockquote></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp...@googlegroups.com</a>.<br></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/217c5f58-3499-41cb-8596-79edb0fe1566n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/217c5f58-3499-41cb-8596-79edb0fe1566n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1616500856917000&usg=AFQjCNEyndUxJrOnQwCIHRkqaLMqvVe-0g">https://groups.google.com/d/msgid/cp2k/217c5f58-3499-41cb-8596-79edb0fe1566n%40googlegroups.com</a>.<br>
</div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a rel="nofollow">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="tel:+49%205251%20605726" value="+495251605726" rel="nofollow" target="_blank">+49/(0)5251/60-5726</a></div></div></div></div>
</div>
<br></div></blockquote></div></blockquote></div>