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

[Ask Hjorth Larsen]

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