[ase-users] Error for UnitCellFilter class usage combined with FHI-aims

[Reza Behjatmanesh-Ardakani]

Hi Ask,
Thank you.

On Thu, Feb 10, 2022 at 8:36 PM Ask Hjorth Larsen <asklarsen at gmail.com>
wrote:

> Hi Reza,
>
>
> Am Do., 10. Feb. 2022 um 18:05 Uhr schrieb Reza Behjatmanesh-Ardakani
> via ase-users <ase-users at listserv.fysik.dtu.dk>:
> >
> > Hi
> > I used following python file:
> >
> >
> ------------------------------------------------------------------------------------------------
> > comp =read('geometry.in',format='aims')
> >
> > calc = Aims(aims_command='mpirun -np 12
> /home/aims_aug_2021/build/aims.210716_1.mpi.x',
> >
>  outfilename='data.out',species_dir='/home/reza/aims_aug_2021/species_defaults/defaults_2020/light',
> >             xc='RPBE',
> >             sc_iter_limit=4000,
> >             occupation_type=('gaussian','0.2'),
> >             charge_mix_param=0.1,
> >             n_max_pulay=80,
> >             sc_accuracy_etot=1e-4,
> >             relativistic=('atomic_zora','scalar'),
> >             sc_accuracy_eev=1e-2,
> >             sc_accuracy_rho=1e-4,
> >             kpts=[1, 1, 12],
> >             charge=0.0,
> >             spin='collinear',
> >             default_initial_moment=1.0,
> >             compute_forces='.true.',
> >             write_restart_geometry='.true.'
> >             )
>
> You probably need something along the lines of compute_stress=True.
>
> Best regards
> Ask
>
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