[CP2K-user] [CP2K:13540] GPW vs GAPW methods

[Lucas Lodeiro]

Thanks Hutter :D

El sáb., 20 jun. 2020 a las 6:47, <hut... at chem.uzh.ch> escribió:

> 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: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: "Lucas Lodeiro"
> Sent by: cp... at googlegroups.com
> 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 cp... at googlegroups.com.
>  To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAOFT4P%2Bmfwhno0MqzwHRDTS6FtOfRF-uN0Dgviz%3D2T6bDH9iaw%40mail.gmail.com
> .
>
>
> --
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/OF34EFF0F6.DDDBA32E-ONC125858D.003B3C16-C125858D.003B3C18%40lotus.uzh.ch
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200620/3e176504/attachment.htm>