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