[QE-users] Fwd: error in routine check atoms(1)

[SPPU/05097P/2021 OYOMO BILL C]

---------- Forwarded message ---------
From: SPPU/05097P/2021 OYOMO BILL C <billclintone44 at students.tukenya.ac.ke>
Date: Sun, Apr 9, 2023 at 8:37 PM
Subject: error in routine check atoms(1)
To: <users-request at lists.quantum-espresso.org>


Hello everyone,
I get the following error I try to run an MD calculation using a supercell
created by xcrysden:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine check_atoms (1):
     atoms #   1 and #  25 differ by lattice vector ( 0,-1, 0) in crystal
axis
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
How do I solve the problem? Kindly look at the attached input file. Also,
please let me know If there is any other tool for generating a supercell
with atoms of the same unit cell arranged together rather than atoms of the
same type of elements arranged together, which is what phonopy generates.
Thank you,
Bill C Oyomo.
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