As far as I am concerned you cannot expect better accuracy than 0.001 Ry
and it must be applied to the number of atoms within your box.
So if you have 8 atoms, the convergence will be optimised after hvaing a
variation of less than 0.008 Ry between a scf with N cutoff and its next
increment.
There are tutorials on QE website that explain it
Francesco Pelizza
On 05/05/17 12:16, project way wrote:
Dear QE users
I am running ZnO bulk scf for different cut-off energy but Etot didnt
optimized.
Ecut= 40 Etot=-317.466 Ry
Ecut= 50 Etot=-317.484 Ry
Ecut= 60 Etot=-317.492 Ry
Ecut= 75 Etot=-317.493 Ry
for optimization with 0.0001 i should increase Ecut too much?
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