[ase-users] [ase-user] Geometrical optimization using ase interfaced quantum ESPRESSO

[Ask Hjorth Larsen]

Dear Yuvam,


Am Di., 16. Juni 2020 um 17:40 Uhr schrieb Yuvam Bhateja via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Good evening everyone,
>
> My name is Yuvam and I am new to ase platform. I was trying to perform geometrical optimization in ase-qe of my system over Google colab.
> I am getting value of total energy and everything runs fine, but I observed that the final structure is same as the initial, there is no change in either cell dimension or atomic positions. I even used calc.get_final_structure().
> Can anyone help me about this?

Generally you don't use the calculator to perform an optimization in
ASE, but rather the optimizers from ase.optimize.  I recommend the
tutorials on the web page.

Best regards
Ask

>
> Regards
> Yuvam Bhateja
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