[QE-users] QE. Planar and macroscopic potentials for heterojunction.

[Nesrine Kouaydi]

I used 3 input files; the first scf is ok and the second also but the
problem always in the third one(  avg.in). There are CRASH or the
calculation run more then 47h without any result.

*File 2:*



&INPUTPP
                      prefix = ‘ZnOGaN' ,
                      outdir = './out/' ,
                     filplot = 'ZnOGaN.pot' ,
                    plot_num = 1,
/


# pp.x < ZnOGaN.pp.in > ZnOGaN.pp.out



*File 3:*



1
ZnOGaN.pot
1.0
3000
3
2.59


#average.x < ZnOGaN.avg.in > ZnOGaN.avg.out


I want to have curve like "pot_"

Thank you.

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Le mer. 5 déc. 2018 à 20:44, Stefano Baroni <baroni at sissa.it> a écrit :

> How could we? SB
>
> ___
> Stefano Baroni, Trieste -- http://stefano.baroni.me
>
> > On 5 Dec 2018, at 20:34, Nesrine Kouaydi <nesrine.akouaydi at gmail.com>
> wrote:
> >
> > Dear QE users
> >
> > I am trying to study the planar and macroscopic potentials for
> heterojunction. I am using average.x but all the time there is error. Can
> any one help me.
> > Thanks in advance.
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
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