[ase-users] Cp2k kpoints on ASE

[Ask Hjorth Larsen]

(Hi Maxime, I think Hasan may not be a list subscriber and hence may
not have gotten the message.)

Am Mo., 1. Juni 2020 um 22:06 Uhr schrieb Maxime Van den Bossche via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> 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)
>>
>>
>> ----------------------------------------------------------------------
>>
>> 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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