<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p> <p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">(scalar)-relativistic corrections are included in all GTH pseudopotentials, i.e. the pseudopotentials have been fitted based on relativistic atomic all-electron wavefunctions. Relativistic corrections can only be applied explicitly in all-electron calculations (check this <a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/RELATIVISTIC.html"> input section</a>). These corrections, however, are not applicable with the</span><span lang="EN-GB"> basis sets in BASIS_MOLOPT_AcPP1</span><span lang="EN-GB" style="mso-fareast-language:EN-US"> and the corresponding GTH potentials in AcPP1_POTENTIALS.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> <b>Im Auftrag von </b>Niharendu Choudhury<br> <b>Gesendet:</b> Samstag, 29. Oktober 2022 15:21<br> <b>An:</b> cp2k <cp2k@googlegroups.com><br> <b>Betreff:</b> Re: [CP2K:17952] Relativistic correction regarding<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p> <div> <p class="MsoNormal" style="margin-left:35.4pt">Dear all,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">As mentioned above, I am using BASIS_MOLOPT_AcPP1 <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">and related files for actinides.How can I apply relativistic correction <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">in these calculations (both Gep OPT and BOMD)?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">I am using CP2k 7.0.1<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">Regards<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt">N Choudhury <o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:35.4pt">On Tuesday, July 26, 2022 at 2:04:35 PM UTC+5:30 jgh wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:35.4pt">Hi <br> <br> have a look in BASIS_MOLOPT_AcPP1 in the data directory. <br> <br> regards <br> <br> Juerg Hutter <br> <br> ________________________________________ <br> From: <span class="MsoHyperlink">cp...@googlegroups.com</span> <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of Niharendu Choudhury <<span class="MsoHyperlink">nihar...@gmail.com</span>> <br> Sent: Tuesday, July 26, 2022 8:18 AM <br> To: cp2k <br> Subject: [CP2K:17383] Basis sets and potentials for Actinides <br> <br> Are the basis sets and potentials for actinides e.g. U, Pu etc available? <br> <br> It is not included in the CP2K distribution. <br> <br> Can anybody help me in this matter? <br> <br> Regards <br> N. Choudhury <br> <br> -- <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 <span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span><mailto:<span class="MsoHyperlink">cp2k+uns...@googlegroups.com</span>>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com" target="_blank"> https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <o:p></o:p></p> </blockquote> </div> <p class="MsoNormal" style="margin-left:35.4pt">-- <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/f6a83b29-ddec-45a9-ba6d-778918488687n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/f6a83b29-ddec-45a9-ba6d-778918488687n%40googlegroups.com</a>.<o:p></o:p></p> </div> </body> </html> <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/ZRAP278MB08274D939E1C362590E2AEAFF4359%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08274D939E1C362590E2AEAFF4359%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />