[QE-users] Error in scf calculation of large number of atoms

[Pooja Vyas]

All details are in input files. How do I solve this problem?

On Thu, Mar 4, 2021 at 2:44 PM sally issa <sally.issa1 at outlook.com> wrote:

> I have the same calcul with 128 atoms, sometimes it appears this error but
> I change the K mesh or the periodic condition are not good one.
> What you use for k point?
>
> On 4 Mar 2021, at 09:57, Pooja Vyas <poojavyas595 at gmail.com> wrote:
>
> 
> Dear users,
> I have an input script (scf1.in attached below) of CaO with 2 atoms. It
> runs fine for scf calculation.
> I want to compute the energy of CaO with 64 atoms. So I opened scf1.in
> file in XCrysden so it displayed 27 atoms and then I followed the below
> steps:
> 1) Display->Unit of repetition -> translational asymmetric unit
> 2) Above step reduced 27 atoms to 4 Ca and 4 O atoms totalling 8.
> 3) Then I followed Modify->number of units drawn and selected 2,2,2 in it.
> So, it displayed 8 atoms*(2*2*2)= 64 atoms.
>
> I took these atomic positions and made the file scf2.in attached below.
> But on running that script for scf calculation, it shows me the following
> error:
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         1
>      from check_atoms : error #         1
>      atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal
> axis
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> The error is due to overlapping of atoms. But can anyone let me know how I
> can compute the energy of 64 atoms? How do I figure out the equivalent
> atomic positions which causes this error?
>
>
> <scf1.in>
> <scf2.in>
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