[ase-users] set_angles and cell vectors

[Ask Hjorth Larsen]

Dear Zainab Alaithan,

Am Di., 12. Nov. 2019 um 19:39 Uhr schrieb Alaithan, Zainab via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE-users,
>
> I am doing geometry manipulation with set_angle/and set_dihedral methods.
> They are working fine. But, since my geometry is periodic, and has cell vectors, when I create the supercell the geometry doesn't appear right.
> I assume that when I used the set_angle method , the cell vectors were not rotated while most atoms were.
>
> Is there a way to get the cell vectors right, and hence, the periodicity right?
>
> I tried to set the cell again using cell angles and vectors lengths but it didn't work. I will appreciate any thoughts.

I'm afraid we'd need much more information about how and why the cell
vectors are not right.  If you rotate some atoms, why should the cell
vectors rotate?

Best regards
Ask

>
> Best Regards,
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