[Pw_forum] Convergence issue in MoS2 super cell

[Bahadır salmankurt]

Dear Mahendra Jalkhediya,

Please try to reduce mixing beta , degaouss or change pseudopotantial if
possible.

Hope this work

Regards
Bahadir

2015-07-21 19:21 GMT+03:00 Mahendra Jalkhediya <
jalkhediya.mahendra at gmail.com>:

> 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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