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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