<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">Hi Daniel<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">As described in <a href="https://doi.org/10.1103/PhysRevB.58.3641">Hartwigsen et al.</a>, the GTH PP consists of a local and a non-local part. The GTH parameters were optimized based on relativistic atomic all-electron wave functions. The non-local part is composed of a weighted average potential and a difference potential which describes the spin-orbit coupling (see eqs. 16-19). The h(i,j) and k(i,j) parameters refer to the average and the difference non-local potential, respectively. CPMD and CP2K do not support spin-orbit coupling with GTH PPs, i.e. the difference potential is neglected and thus the k(i,j) parameters are dropped, which results in a scalar relativistic description. I do not know, if ABINIT supports spin-orbit coupling for GTH PPs. At least the ABINIT GTH PP parameter sets would allow for that. You may ignore the k(I,j) parameters, e.g. try to set them zero, if you are not interested in spin-orbit coupling effects anyway. It is not possible to back-engineer the k(i,j) parameters from a scalar relativistic GTH PP parameter set.<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">HTH<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">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>Dan_M<br> <b>Gesendet:</b> Dienstag, 9. Februar 2021 11:27<br> <b>An:</b> cp2k <...@googlegroups.com><br> <b>Betreff:</b> Re: [CP2K:14728] Re: GTH pseudopotential from CP2K to abinit format<o:p></o:p></span></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">Thanks a lot Matthias!<o:p></o:p></p> </div> <div> <p class="MsoNormal">This seems quite helpful, but I don't have the .par files corresponding to the pseudos I want to convert. I only have the pseudos in CP2K format. Is it possible to back-engineer the pseudos from the CP2K to abinit format?<o:p></o:p></p> </div> <div> <p class="MsoNormal">Best<o:p></o:p></p> </div> <div> <p class="MsoNormal">Daniel<o:p></o:p></p> </div> <p class="MsoNormal"><o:p> </o:p></p> <div> <div> <p class="MsoNormal">El lunes, 8 de febrero de 2021 a las 23:11:49 UTC+1, Matthias Krack escribió:<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"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE">Hi Daniel<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">The GTH PP psp.par files created by the legacy stand-alone GTH PP generator code are converted to ABINIT, CP2K, and CPMD format using this code:</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"><a href="https://github.com/cp2k/cp2k-data/blob/master/potentials/Goedecker/tools/gth_pp_convert.f90" target="_blank"><span lang="EN-GB">https://github.com/cp2k/cp2k-data/blob/master/potentials/Goedecker/tools/gth_pp_convert.f90</span></a> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">Matthias</span><span lang="DE"><o:p></o:p></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <b><span lang="DE">Von:</span></b><span lang="DE"> <span class="MsoHyperlink">c...@googlegroups.com</span> <<span class="MsoHyperlink">c...@googlegroups.com</span>> <b>Im Auftrag von </b>Dan_M<br> <b>Gesendet:</b> Montag, 8. Februar 2021 21:00<br> <b>An:</b> cp2k <<span class="MsoHyperlink">c...@googlegroups.com</span>><br> <b>Betreff:</b> [CP2K:14726] Re: GTH pseudopotential from CP2K to abinit format<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Dear Fabian,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">yes, but the question is that the PP's I want to translate from CP2K to abinit are *not* any of those in the library, but instead some PPs that a coworker created for a functional that is not there in that list. The thing is then to know how to find those missing parameters that are present in the abinit format but not in the CP2K one.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">I understand that the 'mmax'' parameter is always 2001 for all elements and functionals, but I don't know how to compute the k parameter/s that are present in the abinit files... (and the abinit documentation does not clarify this).<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Thanks!<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">D.<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">El lunes, 8 de febrero de 2021 a las 20:42:19 UTC+1, <span class="MsoHyperlink"> fa...@gmail.com</span> escribió:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Dear Daniel,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">You can download the pseudo potentials in the Abinit format (among others) here: <a href="https://www.cp2k.org/static/potentials/" target="_blank">https://www.cp2k.org/static/potentials/</a><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Cheers,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Fabian<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">On Monday, 8 February 2021 at 19:05:04 UTC+1 Dan_M wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Dear all,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">I am interested in performing some calculations with Abinit employing the same GTH pseudopotentials I am using now in CP2K. These GTH pseudos are different from those provided with CP2K and thus I have not the option of downloading them from the 'GTH pseudos' library where these are in different formats. I naively assumed I could simply compare both formats and then rewrite my GTH's to Abinit format, but when comparing the same pseudo of the library in both formats, I see that the Abinit one contains a couple of parameters that are not present in the CP2K format, e.g. for O it would be:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">O GTH-PBE-q6 </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">2 4 </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">0.24455430 2 -16.66721480 2.48731132 </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">2 </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">0.22095592 1 18.33745811 </span> <span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">0.21133247 0</span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">in CP2K format versus <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">Goedecker pseudopotential for O </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">8 6 070301 zatom,zion,pspdat </span> <span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">10 11 1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">0.24455430 2 -16.66721480 2.48731132 rloc nloc c1 c2 </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">2 nnonloc </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">0.22095592 1 18.33745811 rs ns hs11 </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New"">0.21133247 1 0.00000000 rp np hp11 </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE" style="font-family:"Courier New""> 0.00755927 kp11</span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">for Abinit. So, in this case the Abinit pseudo contains a parameter 'mmax' in the second line and another parameter 'kp11' in the last line, which are not present in the CP2K one. Can these be straightforwardly derived from any GTH pseudo in CP2K format to write directly the Abinit one? <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE"> <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Thanks in advance, <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">Daniel<o:p></o:p></span></p> </div> </blockquote> </div> </blockquote> </div> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:35.4pt"> <span lang="DE">-- <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+...@googlegroups.com</span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/00ff500e-2e1f-4ea1-b3a2-a723c7db998bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/00ff500e-2e1f-4ea1-b3a2-a723c7db998bn%40googlegroups.com</a>.<o:p></o:p></span></p> </div> </div> </blockquote> </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/532e7c34-cc5d-4c89-ac52-58f6d825aed5n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/532e7c34-cc5d-4c89-ac52-58f6d825aed5n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </body> </html>