[Pw_forum] Electric field in silicene

[Khalid Ibne Masood Khalid]

Well, this is not an expert opinion, but I faced similar problem when I
tried to simulate the band structure of graphene on BN under external
electric field, and my experience is: startingwfc = 'random' solved the
problem.

Hope it would work for you too.

On Sat, Jan 10, 2015 at 11:41 PM, siham Sadki <sdk.siham at hotmail.com> wrote:

>
>
> Dear all,
>
> I am wanting to get the Dos of silicene under the effect of an
> external electric field. I have done the scf calculations without
> electric field , then again did the scf calculation with an electric
> field included in the z-direction (with value 0.008ua). But the
> convergence is not achieved and it stopped after 100 iterations and
> giving it this message:
>
> "convergence NOT achieved after 100 iterations: stopping"
>
> You will find below  in file for the scf calculation when an
> electric field is applied:
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='Si11ca00E0.008',
>     lelfield=.true.,
>     nberrycyc=3
>     gdir=3
>     pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo',
>     outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp'
>    /
>  &system
>     ibrav= 4,
>     celldm(1)=7.3103,
>     celldm(3)= 5,
>     nat= 2, ntyp= 1,
>     ecutwfc = 50.0,
>     ecutrho =370.0
>     nbnd = 12,
>   /
>  &electrons
>    conv_thr =  1.0d-8
>    mixing_beta = 0.2
>    efield_cart(1)=0.d0, efield_cart(2)=0.d0, efield_cart(3)=0.008d0
>  /
>  &ions
>   /
> ATOMIC_SPECIES
>  Si 28.086  Si.pbe-rrkj.UPF
> ATOMIC_POSITIONS (Angstrom)
>  Si       0.000000000   0.000000000 2.001457804
>  Si       -0.000000019   2.233446401   2.447251213
> K_POINTS {automatic}
> 10 10 1 1 1 1
> Thanks in advance
>
>  ------------------------------
>
>
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