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

[sally issa]

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<http://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<http://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<http://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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