[ase-users] ASE with Quantum Espresso ibrav=8

[Ask Hjorth Larsen]

Dear Willem,

Am Do., 18. März 2021 um 11:29 Uhr schrieb Offermans Willem via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE friends,
>
> I’m working with ASE in combination with (Quantum) espresso as calculator.
>
> So far I specified the unitcell with ibrav=0.
>
> However, I want to specify the unitcell in a different way:
>
> <snip>
> ...
>                 ibrav=8
>                 celldm(1)=10.6279
>                 celldm(2)=1.5
>                 celldm(3)=4.5961940777125589086
> ..
> </snip>

Right, Python sees celldm(1) as an attempt to call a function named
celldm with 1 as an input.

Maybe you can express the input as a dictionary and get it to take the
dictionary like dct['celldm(1)'] = ...

Or maybe this problem has been anticipated and the celldm (and perhaps
other arrays) have a different (hopefully documented) syntax?

But wait, why do you need to specify the cell dimensions?  After all
the Atoms have the cell already.

Mvh Ask