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

Lucas Lodeiro eluni... at gmail.com
Sat Jun 20 23:50:01 UTC 2020


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
>
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