[Pw_forum] Convergence issue in MoS2 super cell

[ashkan shekaari]

Dear mahendra
Do you use mixing mode=`local-TF`
?
If you deal with a mono layer you have to use that in &electron card

Set ecutrho 5 times of ecutwfc.

If these not work reduce mixing beta value.

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 21, 2015 8:51 PM, "Mahendra Jalkhediya" <
jalkhediya.mahendra at gmail.com> wrote:

> 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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