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

[Pietro Davide Delugas]

Hello

I haven't checked, but it looks like a simple cubic cell.  Try replacing ibrav=2 with ibrav=1
Pietro
________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di SPPU/05097P/2021 OYOMO BILL C <billclintone44 at students.tukenya.ac.ke>
Inviato: mercoledì 12 aprile 2023 06:48
A: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Oggetto: [QE-users] Fwd: error in routine check atoms(1)



---------- Forwarded message ---------
From: SPPU/05097P/2021 OYOMO BILL C <billclintone44 at students.tukenya.ac.ke<mailto: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<mailto: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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