[CP2K-user] [CP2K:19496] Switching from GPW to GAPW

[Jürg Hutter]

Hi

For a pseudopotential calculation you can just change "METHOD GPW" to
"METHOD GAPW".
If you want to do all electron calculations, you also need to use corresponding
basis sets and potentials, e.g.
      BASIS_SET  SVP-MOLOPT-GGA-ae
      POTENTIAL ALL
Use the default settings first, check the lines
  Total charge density (r-space):              -0.0000000683
  Total Rho_soft + Rho0_soft (g-space):        -0.0000000043
in the output. If those values are larger than 0.00001 you need probably to
change defaults.
See the regtests and manual for more information.
Come back here for if this basic setup fails.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Sent: Wednesday, November 8, 2023 5:21 PM
To: cp2k
Subject: [CP2K:19481] Switching from GPW to GAPW

Dear all,

I want to perform an AIM analysis with Critic2 which (for as far as I know) requires an all-electron density (i.e. not the density obtained from a GPW calculation) and also plan to calculate NMR chemical shifts in the future which will also require the all-electron GAPW method. Currently, I have figured out how to do calculations with the GPW method but I'm still a bit unsure about how to go from a GPW to a GAPW calculation. Is there someone who could elaborate on what to look at when modifying my input file? I've looked into it a couple of times, but it's a lot of different parameters and I can't seem to figure out how it works...

All the best,
Léon


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