---------- Forwarded message --------- From: SPPU/05097P/2021 OYOMO BILL C <billclinton...@students.tukenya.ac.ke> Date: Sun, Apr 9, 2023 at 8:37 PM Subject: error in routine check atoms(1) To: <users-requ...@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.
nacl_md.in
Description: Binary data
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ 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
