[Pw_forum] Convergence issue in MoS2 super cell

[Bahadır salmankurt]

Dear Mahendra Jalkhediya

I have reached converged end(espresso-5.2.0 , in 38 iterations) in your
input file by changing these parameter: starting_magnetization = 0.1D0
*to* starting_magnetization(2)
= 0.1D0, smearing='gaussian'* to*  smearing='mp', mixing_beta = 0.5D0
*to* mixing_beta
= 0.3D0 and reduce ecut=30, ecurho=300,

 i am attaching the input file.

Regards
Bahadir Salmankurt


2015-07-22 8:37 GMT+03:00 ashkan shekaari <shekaari at gmail.com>:

> 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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