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
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