[Pw_forum] Convergence Problem for Ni111-3 layer system

[Youssef]

Dear Massoud,
> 
> If I was you, first thing I do is to minimize the electronic 
> convergence threshold to 1.0D-9 Ry, the calculated forces are simply 
> wrong  (>10x scf Correction).
> ! conv_thr=1.0D-8 is ignored,  QE took the default value of 1.0D-6 
> which isn't enough in your case.
> 
> Youssef Aharbil,
> Laboratory of Physics and Chemistry of Materials
> Faculty of sciences Ben msik, Casablanca
> Morocco
> 
> 
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