[QE-users] Relaxation of Tungsten disulfide (WS2)

[Lorenzo Paulatto]

is it the scf or the relax that is not converging?

bests

On 10/6/19 6:55 AM, Ankit Sirohi wrote:
> Dear QE users,
> 
> I am trying to relax WS2 in quantum espresso (QE) by taking elongated 
> cell along c-axis to decouple the periodic images. But the calculations 
> are not converging.
> The same is happening when I am trying to relax MoTe2 (Molybdenum 
> ditelluride).
> 
> The calculations are converging when I am not taking elongated along 
> c-axis.
> 
> I am attaching the input file with the mail. Please help me in this regard.
> 
> Thank you,
> Ankit Sirohi
> 
> 
> 
> 
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-- 
Lorenzo Paulatto - Paris