<div dir="ltr">Dear Thomas<div> Thank you so much for your kind response. Actually, I want to create a fake atom, e.g. Cs, with a larger radius than the normal case. Someone has suggested me to try the Keywords, such as COVALENT_RADIUS，VDW_RADIUS in the KIND section, to modify the radius of Cs atoms. But It seems that the lattice parameter of CsPbI3 has changed little when the aforementioned keywords have been added. Could you give me some other feasible suggestion? Do I need to completely optimize a new Pseupopoetential for Cs atom?</div><div><br></div><div>Best regards</div><div>zhendong </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Sep 11, 2022 at 5:44 PM Thomas Kühne <<a href="mailto:tkuehne@gmail.com" target="_blank">tkuehne@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Zhendong Guo, <div><br></div><div>the keyword was introduced with version 8.2, so maybe you are using </div><div>a cp2k version older than that? </div><div><br></div><div>Greetings, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"><div>Am 11.09.2022 um 04:15 schrieb zhendongguozju <<a href="mailto:zhendongguozju@gmail.com" target="_blank">zhendongguozju@gmail.com</a>>:</div><br><div><div style="font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:微软雅黑,Verdana,"Microsoft Yahei",SimSun,sans-serif;font-size:14px;line-height:1.6"><div></div><div style="font-family:微软雅黑,Verdana,"Microsoft Yahei",SimSun,sans-serif;font-size:14px;line-height:1.6"><div></div><div><div><span>Dear everyone</span></div><div><span> I am a new user of CP2K code and trying to do some simple tests now. I notice that the Reference Manual shows the keyword “COVALENT RADIUS” contained in the "KIND" section. But when I add this keyword into my input file, the error "unknown keyword COVALENT_RADIUS in section KIND" occurs. I feel very puzzled, Could you help me solve this problem?</span></div><div><span><br></span></div><div><span>The following is my input:</span></div><div>&KIND I</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q7</div><div> POTENTIAL GTH-PBE-q7</div><div> COVALENT_RADIUS 1.0</div><div>&END KIND</div><div><br></div><div>Thank you very much in advance.</div><div>Best regards</div><div>Zhendong Guo</div><div><br></div><div><span> </span></div><div><span><br></span></div><div id="m_-127617242467401606m_6747418592853871887ntes-pcmac-signature" style="font-family:微软雅黑"><div style="font-size:14px;padding:0px;margin:0px;line-height:14px"><div style="padding-bottom:6px;margin-bottom:10px;display:inline-block"><a href="https://maas.mail.163.com/dashi-web-extend/html/proSignature.html?ftlId=1&name=zhendongguozju&uid=zhendongguozju%40gmail.com&iconUrl=https%3A%2F%2Fmail-online.nosdn.127.net%2Fqiyelogo%2FdefaultAvatar.png&items=%5B%22zhendongguozju%40gmail.com%22%5D" 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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 href="mailto:thomas.kuehne@upb.de" target="_blank">thomas.kuehne@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">+49/(0)5251/60-5726</div></div></div></div></div> </div> <br></div> <p></p> -- <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 href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/EC721344-15C6-4B90-AB9F-ADE01DB1010F%40gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/EC721344-15C6-4B90-AB9F-ADE01DB1010F%40gmail.com</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Zhendong Guo <div><div>Phone: +86-13962111024</div><div>Email: <a href="mailto:zhendongguozju@gmail.com" target="_blank">zhendongguozju@gmail.com</a></div><div> zdguo@suda.edu.cn-------------------------------------------------------------------------------------------------</div></div></div></div> <p></p> -- <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 href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAJkPJUpor3_RCe_ih%3D-rV%2B%2BPxUJs-ZbLg0oTsHCd-DBQRD%2BfDQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAJkPJUpor3_RCe_ih%3D-rV%2B%2BPxUJs-ZbLg0oTsHCd-DBQRD%2BfDQ%40mail.gmail.com</a>.<br />