---------- Forwarded message --------- From: SPPU/05097P/2021 OYOMO BILL C <[email protected]> Date: Sun, Apr 9, 2023 at 8:37 PM Subject: error in routine check atoms(1) To: <[email protected]>
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.
nacl_md.in
Description: Binary data
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