GPW vs GAPW methods

[Lucas Lodeiro]

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

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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From: "Lucas Lodeiro"
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Date: 06/20/2020 07:46AM
Subject: [CP2K:13538] GPW vs GAPW methods

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[Lucas Lodeiro]

Thanks Hutter :D

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