<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="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hello Hayden<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">r_loc defines the exponent \alpha_C of the core charge distribution. Check section 2.3 of <a href="https://doi.org/10.1039/B001167N">this reference</a> for further details. While this parameter is part of the parameter set of the GTH pseudopotentials (local part), it can be in principle arbitrarily chosen for all-electron calculations, but for reasons of computational efficiency and accuracy, r_loc should not be too small or too large. 0.5 turned out to be a reasonable choice, which should also work for At.<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The atomic regions for the hard part of GAPW are defined by the <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#HARD_EXP_RADIUS"> HARD_EXP_RADIUS</a> keyword key.<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com> <b>Im Auftrag von </b>Hayden Scheiber<br> <b>Gesendet:</b> Dienstag, 15. Juni 2021 22:36<br> <b>An:</b> cp2k <...@googlegroups.com><br> <b>Betreff:</b> [CP2K:15575] GAPW: How does r_loc affect energies?<o:p></o:p></span></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <p class="MsoNormal">Hello,<o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">I'm attempting a series of all-electron DFT calculations involving the At- ion, but astatine is not defined in the ALL_POTENTIALS file. I added in my own astatine section into my local ALL_POTENTIALS file as follows:<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal">At ALLELECTRON ALL<o:p></o:p></p> </div> <div> <p class="MsoNormal"> 12 29 30 14<o:p></o:p></p> </div> <div> <p class="MsoNormal"> r_loc 0<o:p></o:p></p> </div> <div> <p class="MsoNormal">#<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">I don't know what choice of r_loc to use (e.g. 0.5 is used for iodine). I can't find any documentation on how r_loc values are chosen. I believe that r_loc defines the border between the hard (local) and soft (interstitial) parts of the GAPW calculation. Is this correct? I attempted a few test calculations with varying values of r_loc on a non-periodic At atom, and the resulting total energy varies a lot (10s of Hartrees). Why does the energy vary so much with r_loc? How should I select my value of r_loc?<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Attached is the CP2K input I'm using.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Thanks,<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Hayden Scheiber<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <p class="MsoNormal">-- <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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/add895ad-f026-4dd9-9e22-1ab2a8d85237n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/add895ad-f026-4dd9-9e22-1ab2a8d85237n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </body> </html>