[Pw_forum] Convergence issue in MoS2 super cell

[Mahendra Jalkhediya]

I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K
atom, 9 Mo atoms, 18 S atoms ). I did simulation for vc-relax but the
simulation result is :-"convergence NOT achieved after *** iterations:
stopping". I tried it by changing different parameters but same problem is
coming. Here i am attaching the input file. Please check where I am wrong.

I tried it for " ecutwfc= 40, 70, 90 ecutrho= 400, 700, 900 cell_factor=
2.5, 3.5.


Regards
Mahendra Jalkhediya
IIT Kanpur
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