<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Hello <br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
I haven't checked, but it looks like a simple cubic cell. Try replacing ibrav=2 with ibrav=1
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Pietro <br>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di SPPU/05097P/2021 OYOMO BILL C <billclintone44@students.tukenya.ac.ke><br>
<b>Inviato:</b> mercoledì 12 aprile 2023 06:48<br>
<b>A:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> [QE-users] Fwd: error in routine check atoms(1)</font>
<div> </div>
</div>
<div>
<div dir="ltr"><br>
<br>
<div class="x_gmail_quote">
<div dir="ltr" class="x_gmail_attr">---------- Forwarded message ---------<br>
From: <strong class="x_gmail_sendername" dir="auto">SPPU/05097P/2021 OYOMO BILL C</strong>
<span dir="auto"><<a href="mailto:billclintone44@students.tukenya.ac.ke">billclintone44@students.tukenya.ac.ke</a>></span><br>
Date: Sun, Apr 9, 2023 at 8:37 PM<br>
Subject: error in routine check atoms(1)<br>
To: <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>><br>
</div>
<br>
<br>
<div dir="ltr">Hello everyone,
<div>I get the following error I try to run an MD calculation using a supercell created by xcrysden:</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine check_atoms (1):<br>
atoms # 1 and # 25 differ by lattice vector ( 0,-1, 0) in crystal axis<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
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.</div>
<div>Thank you,</div>
<div>Bill C Oyomo.</div>
</div>
</div>
</div>
</div>
</body>
</html>