[ase-users] Cp2k kpoints on ASE

[Ask Hjorth Larsen]

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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