Hello I haven't checked, but it looks like a simple cubic cell. Try replacing ibrav=2 with ibrav=1 Pietro ________________________________ Da: users <[email protected]> per conto di SPPU/05097P/2021 OYOMO BILL C <[email protected]> Inviato: mercoledì 12 aprile 2023 06:48 A: [email protected] <[email protected]> Oggetto: [QE-users] Fwd: error in routine check atoms(1)
---------- Forwarded message --------- From: SPPU/05097P/2021 OYOMO BILL C <[email protected]<mailto:[email protected]>> Date: Sun, Apr 9, 2023 at 8:37 PM Subject: error in routine check atoms(1) To: <[email protected]<mailto:[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.
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