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

[Pooja Vyas]

Inspite of multiplying the lattice constant by 2, I get the same error.

On Thu, 4 Mar 2021, 7:00 pm 박민규, <minkyupark at ulsan.ac.kr> wrote:

> Dear Pooja,
>
> Try to check your structure again.
> It does not look like a supercell,
> because you did not change the lattice constant accordingly.
>
> Best,
> ==================================================
> Minkyu Park
> Research Institute of Basic Sciences, University of Ulsan,
> 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
> minkyupark at ulsan.ac.kr
> +82-52-259-1473
> ==================================================
>
> On 4 Mar 2021, at 6:16 PM, Pooja Vyas <poojavyas595 at gmail.com> wrote:
>
> 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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