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 <poojavyas...@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> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users