Thank you for the explanation, Matthias.<br><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, June 16, 2021 at 1:16:38 AM UTC-7 Matthias Krack 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;"> <div lang="EN-US" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hello Hayden<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://doi.org/10.1039/B001167N&source=gmail&ust=1623947240627000&usg=AFQjCNG4QUnGej8wZfpeHj7jrPWicSdJkA">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.<u></u><u></u></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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html%23HARD_EXP_RADIUS&source=gmail&ust=1623947240627000&usg=AFQjCNFiXhweJgQ1-wY8bUrtn-iWIfQK9A"> HARD_EXP_RADIUS</a> keyword key.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"></div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><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"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> <b>Im Auftrag von </b>Hayden Scheiber<br> <b>Gesendet:</b> Dienstag, 15. Juni 2021 22:36<br> <b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br> <b>Betreff:</b> [CP2K:15575] GAPW: How does r_loc affect energies?<u></u><u></u></span></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <p class="MsoNormal">Hello,<u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></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:<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <div> <p class="MsoNormal">At ALLELECTRON ALL<u></u><u></u></p> </div> <div> <p class="MsoNormal"> 12 29 30 14<u></u><u></u></p> </div> <div> <p class="MsoNormal"> r_loc 0<u></u><u></u></p> </div> <div> <p class="MsoNormal">#<u></u><u></u></p> </div> </div> <div> <p class="MsoNormal"><u></u> <u></u></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?<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Attached is the CP2K input I'm using.<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Thanks,<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Hayden Scheiber<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> </div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><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 data-email-masked rel="nofollow">cp...@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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/add895ad-f026-4dd9-9e22-1ab2a8d85237n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1623947240628000&usg=AFQjCNGACR97LJ12kvKj19ija4lsR7Ig9g"> https://groups.google.com/d/msgid/cp2k/add895ad-f026-4dd9-9e22-1ab2a8d85237n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </blockquote></div>