[Pw_forum] convergence issue for energy calculation of thin film

Paolo Giannozzi giannozz at democritos.it
Tue Nov 10 11:09:01 CET 2009

mohnish pandey wrote:

> I am trying to calculation energy of zinc oxide thin films 
> of different number of atomic layer, but the energy is not 
> converging, I have varied the value of beta in the range of
>  (0.1- 0.7) , energy cutoff in the range of (15 - 50), 
> but the energy is not converging. 

try mixing_mode='local-TF' (good for surfaces) and/or adding
a few conduction bands and a small broadening (prevents trouble
if the system becomes metallic during self-consistency)

Paolo Giannozzi, Democritos and University of Udine, Italy

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