<div dir="ltr">Thanks Hutter :D </div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">El sáb., 20 jun. 2020 a las 6:47, <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> escribió: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi all electron calculations need the GAPW method. This is also true for mixed all-electron/pseudopotential calculations. Pseudopotential calculations can be done either with GPW or GAPW. The advantage of GAPW is the reduced cutoff and increased stability of forces. The disadvantage is, that not all features and properties are available. GAPW is also less efficient, although this can vary. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> From: "Lucas Lodeiro" Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Date: 06/20/2020 07:46AM Subject: [CP2K:13538] GPW vs GAPW methods Hello all, I am a little confused about GPW and GAPW method. I understand both use gaussian basis sets to compute de wavefunctions and the density is computed by PW and APW method. But, when is necessary to use GAPW or GPW? For all-electron calculations is mandatory to use GAPW? Can I use both method independent of occupied basis set? If somebody has a little manual about both methods, I appreciate it. Regards -- 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="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4P%2Bmfwhno0MqzwHRDTS6FtOfRF-uN0Dgviz%3D2T6bDH9iaw%40mail.gmail.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAOFT4P%2Bmfwhno0MqzwHRDTS6FtOfRF-uN0Dgviz%3D2T6bDH9iaw%40mail.gmail.com</a>. -- 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="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OF34EFF0F6.DDDBA32E-ONC125858D.003B3C16-C125858D.003B3C18%40lotus.uzh.ch" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/OF34EFF0F6.DDDBA32E-ONC125858D.003B3C16-C125858D.003B3C18%40lotus.uzh.ch</a>. </blockquote></div>