[QE-users] Scaling factor for

[Matic]

Hi Siebe,
> As far as I could infer from the guide alone, that seems to be true. 
> However, I don't understand from the documentation how the A tag is 
> then used if the CELL_PARAMETERS section is provided. From the 
> examples I have tried out, the A tag seems to be simply incompatible 
> with CELL_PARAMETERS as the error persists.
>
you should use "alat" units with the CELL_PARAMETERS card, then,


https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1133


&SYSTEM


   A  = 5.0


/


CELL_PARAMETERS alat

1.0 0.0 0.0

0.0 1.0 0.0

0.0 0.0 1.0


would correspond to a box with an side length of 5 \AA , changing A in 
this case results in cells of different dimensions (btw, alat stands of 
"a lattice parameter")


Hope this help in any way,


Best Regards,


Matic

-- 
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia

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