Thanks a lot for your help and suggestions.<div> </div><div>Regards, </div><div>Paolo </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno martedì 5 gennaio 2021 alle 17:02:04 UTC+1 jgh ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you will need to define an AUX_BASIS also for the ghost element. Your on your own to find a reasonable basis that is compatible with your ghost basis. Just a wild guess. If you are using a grid of basis functions, your basis will be very small (single Gaussian, maybe s and p types). In that case use the same basis for the AUX_BASIS. Other idea: try to use no ADMM basis on the grid. Method 1) try AUX_BASIS NONE Method 2) Use ADMM METHOD BLOCKED_PROJECTION I have never tried any of these, you need to experiment. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Paolo Pegolo" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 01/05/2021 04:25PM Subject: Re: [CP2K:14481] Regular grid of gaussians Ok, thank you. I see that the required ELEMENT keyword changes only the atomic label, in this case. If I want to use ADMM, will I have to use the same basis set also for the AUX_BASIS part? Or is there a way to generate a consistent auxiliary basis? Regards, Paolo Il giorno martedì 5 gennaio 2021 alle 10:44:22 UTC+1 jgh ha scritto: Hi You can specify an element type using the keyword ELEMENT XX in the KIND section. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Paolo Pegolo" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 01/04/2021 02:43PM Subject: Re: [CP2K:14469] Regular grid of gaussians Thank you for your answer. I wrote a file MY-BASIS with the new basis for the element AGHOST with a basis set called my-basis-set. The beginning of such file reads AGHOST my-basis-set Then I added BASIS_SET_FILE_NAME MY-BASIS to the &DFT section of the input file, &KIND AGHOST BASIS_SET my-basis-set GHOST &END KIND to the &SUBSYS section, and I put the coordinates of the AGHOST atoms I need to the XYZ file I use to define the topology of the system. I get the error Element <AGHOST> provided for KIND <AGHOST> which cannot be mapped with any standard element label. Please correct your input file! Is there something wrong I am doing? Regards, Paolo Il giorno lunedì 4 gennaio 2021 alle 10:11:52 UTC+1 jgh ha scritto: Hi You should be able to do such a calculation by defining a new atom type, e.g. AGHOST &KIND AGHOST BASIS_SET "my-basis-set" GHOST &END KIND Then add atoms of this type on a regular grid to the coordinate definition. For a test I would start with a small number of ghost atoms and check the number of basis functions and the outcome of a geometry optimization for a simple molecule. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Paolo Pegolo" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 01/03/2021 02:50PM Subject: [CP2K:14462] Regular grid of gaussians Dear cp2k community, In the literature (e.g., here and here) people refer to the possibility of adding to the set of atomic centered gaussians a grid of gaussians functions fixed in space, that helps describing the wavefunction of a system with, e.g., loosely bound electrons. They use cp2k, but I have not been able to find any information about it in the manual. How can one do this? Thank you, Paolo -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/09b518d1-6cbf-4b83-ae5e-53a2bee76125n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/09b518d1-6cbf-4b83-ae5e-53a2bee76125n%2540googlegroups.com&source=gmail&ust=1609951391742000&usg=AFQjCNFRyN68EyJhrcCU2Gq7IDnAIpBj2w">https://groups.google.com/d/msgid/cp2k/09b518d1-6cbf-4b83-ae5e-53a2bee76125n%40googlegroups.com</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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