[ase-users] openmx error

[Ask Hjorth Larsen]

Am Di., 28. Jan. 2020 um 18:05 Uhr schrieb Ask Hjorth Larsen
<asklarsen at gmail.com>:
>
> Dear Reza,
>
> Thank you for reporting these issues.  It appears we don't have active
> OpenMX people on the mailing list, so I have created an issue on
> Gitlab [1] in the hope that Shim JaeHwan, the maintainer of the
> ASE-OpenMX calculator, might be able to fix them or offer advice.
>
> Please feel free to join on Gitlab and discuss the issues there.
>
> [1] https://gitlab.com/ase/ase/issues/538

FWIW I believe one of the issues might already be fixed in master.

>
> Best regards
> Ask
>
> Am Di., 28. Jan. 2020 um 10:04 Uhr schrieb Reza Behjatmanesh-Ardakani
> via ase-users <ase-users at listserv.fysik.dtu.dk>:
> >
> > Also, in NEB calculations with ASE-OPENMX shows very large unnecessary cube files. These requests are in ASE files and not in the user input files.
> >
> > On Tue, Jan 28, 2020 at 8:41 AM Reza Behjatmanesh-Ardakani <reza.b.m.a at gmail.com> wrote:
> >>
> >> Hi,
> >> It seems that the previous error is only for openmx3.9.
> >>
> >> I used openmx3.8 for which job is done normally.
> >>
> >> Please define new version of openmx (3.9) with its new basis set (PAO 2019) in ASE.
> >> Thanks
> >> Reza
> >
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users