[ase-users] Cp2k kpoints on ASE

[Maxime Van den Bossche]

Dear Hasan,

As far as I know, k-points in ASE's CP2K calculator
can currently only be specified via the 'inp' keyword
argument containing a CP2K input template.

For a bulk Ag calculation with a Monkhorst-Pack
k-point grid, try something like this:

#----------------------------------------------------
inp = """&FORCE_EVAL
  &DFT
    &KPOINTS
      SCHEME MONKHORST-PACK 11 11 11
    &END KPOINTS
  &END DFT
&END FORCE_EVAL
"""
calc = CP2K( xc='PBE', uks=True, inp=inp)
#----------------------------------------------------

I think it would be good to both better document this 'inp'
keyword argument and to add 'kpts=...' for convenience.
I'll look into it.

Best,
Maxime


Op ma 1 jun. 2020 om 06:00 schreef <ase-users-request at listserv.fysik.dtu.dk
>:

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>    1. Re: Cp2k kpoints on ASE (Ask Hjorth Larsen)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 31 May 2020 21:35:04 +0200
> From: Ask Hjorth Larsen <asklarsen at gmail.com>
> To: Hasan Al-Mahayni <hasanalmahayni at gmail.com>,        ase-users
>         <ase-users at listserv.fysik.dtu.dk>
> Subject: Re: [ase-users] Cp2k kpoints on ASE
> Message-ID:
>         <CACu53wm=
> zu20gVai9ooQTnKoeXstpJ+uDLeL2BUDRLu74HZm3w at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Dear Hasan, (re-added mailing list; please reply to list)
>
> Am Sa., 30. Mai 2020 um 01:29 Uhr schrieb Hasan Al-Mahayni
> <hasanalmahayni at gmail.com>:
> >
> > Hello,
> >
> > Thank you for the answer. I tried this for s simple silver bulk
> calculation:
> >
> > calc=CP2K( xc='PBE', uks=True, kpoints= [8, 8, 8] )
> >
> > It did not give me an error so I am guessing that means it understood
> it... but in my cp2k.inp there are no kpoints...
>
> Well, then it didn't understand it.  Some heroic volunteer will
> apparently have to implement the kpoint support.
>
> Best regards
> Ask
>
> >
> > On Fri, May 29, 2020 at 9:14 AM Ask Hjorth Larsen <asklarsen at gmail.com>
> wrote:
> >>
> >> Dear Hasan,
> >>
> >> Am Do., 28. Mai 2020 um 20:39 Uhr schrieb Hasan Al-Mahayni via
> >> ase-users <ase-users at listserv.fysik.dtu.dk>:
> >> >
> >> > Hello,
> >> >
> >> > While reading the cp2k page on the ase website, I noticed there was
> no arguments that allow you to define kpoints. Is there a way to define
> kpoints on ase with cp2k?.
> >>
> >> The cp2k calculator can probably forward most arguments directly to
> >> cp2k.  Maybe you can specify a keyword directly and it works?
> >>
> >> However it's true that the cp2k calculator does not accept the
> >> standardized kpts keyword from ASE. Someone would be very welcome to
> >> implement it.  There was an old merge request doing this:
> >> https://gitlab.com/ase/ase/-/merge_requests/330/
> >>
> >> But we dropped it because cp2k did not have very good support for some
> >> of the quantities.  The goal was to get band structures and so on,
> >> which of course goes somewhat beyond just taking standardized kpoints
> >> input.
> >>
> >> Best regards
> >> Ask
> >>
> >> > _______________________________________________
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> >> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
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