Thank you Pietro, this has been very helpful
On Sat, Jul 11, 2020 at 12:06 PM Pietro Delugas wrote:
>
> Dear Stephen Zhang
>
> crystal_b for positions is meaningless, it is used only for specifying
> K-POINTS paths in band structure calculations, that's why the program
> gets confused and uses B
Dear Stephen Zhang
crystal_b for positions is meaningless, it is used only for specifying
K-POINTSÂ paths in band structure calculations, that's why the program
gets confused and uses Bohrs.
Please have a look to the documentation here
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm10
Hi Everyone,
I am currently running relaxation computations with quantum Espresso,
and I am unsure what the units are for the {crystal_b} configuration
when determining the positions of the atoms, below is my input. I am
assuming that celldm(1) is in angstrom, however on xcrysden, it says
that the
