[QE-users] Error Message while performing SCF.in

[Md. Jahid Hasan Sagor]

Hi Professor,

I want to calculate dielectric functions of GaAs and due to this, I need
several representative configurations of GaAs supercell containing 8 atoms
(four Ga, four As). The paper, I am following states that GaAs cell
dimension 10.22 a.u.That's why I used celldm(1) = 10.22.
Based on the information, I tried to make scf.in of GaAs. Do you have any
suggestions on the input file? DId I make any mistakes in the file?

 Best
Md Jahid Hasan

On Wed, Jun 21, 2023 at 5:42 AM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> Note that your structure looks funny: Ga-As bond distance 1.35 A
>
> Paolo
> On 6/21/23 10:31, Paolo Giannozzi wrote:
> > On 6/21/23 00:44, Md. Jahid Hasan Sagor wrote:
> >
> >> Can anyone please help to identify why I am getting an error message
> >> while running the scf.in [] attached here. I couldn't find my mistakes
> >> to prepare the scf.in
> >
> > there isn't any, but there is a missing piece of information here (more
> > than one actually): how many MPI processes did you use?
> >
> > P.
>
>
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