[ase-users] ASE ABINIT and dielng parameter

[Ask Hjorth Larsen]

Hi,

Am Fr., 28. Sep. 2018 um 11:41 Uhr schrieb Offermans Willem via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE friends,
>
> I’m using ASE with ABINIT as calculator.
>
> I like to set the dielng parameter (https://docs.abinit.org/variables/gstate/#dielng) with the following parameter setting:
>
>         calc = Abinit(command=‘~/abinit/bin/abinit < PREFIX.files > pd.log',
>               label='pd',
>               ixc=11,
>               xc='PBE',
>               pps='pawxml',
>               occopt=3,
>               tsmear=0.02*eV,
>               dielng=0.5
>               )
>
> However dielng isn’t picked up by ASE. At least I cannot find it in pd.in and pd.txt where I would expect it to pop up.
> Thus specifying dielng doesn’t help me to improve convergence speed of the calculations, but this is a side-remark,
> it is not directly ASE related.
>
> Can someone discover the mystery of the dielng parameter seemingly ignored by ASE?

I think the Abinit calculator will only include the keywords that it
knows.  To write arbitrary text/keywords into the input file there's a
'raw' keyword which can be string or a tuple.

While we can probably live with this slightly odd behaviour, it should
definitely raise an error and provide instructions instead of ignoring
the user's parameters.  Maybe someone will heroically volunteer to
improve things.

Best regards
Ask

>
> B.t.w.,
>
> Are there more people out there using ASE in combination of ABINIT? Maybe even on catalysis? I would like to come in contact and share some experiences. If you like to share experiences, please contact me off list, since it will not be ASE related.
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be
>
>
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