<div dir="ltr">Dear Prof. Lorenzo<div>cif2cell seems to be easy to use.</div><div>I have downloaded the Cs2AgAuBr6 from materials project (cif file is attached herewith) but I do not find the primitive cell from it.</div><div>I used as</div><div>cif2cell Cs2AgAuBr6-conv.cif</div><div><br></div><div>I am getting 40 atoms as is in conventional one.</div><div><br></div><div>Could you tell me how to convert the attached cif file to a primitive one using cif2cell?</div><div><br></div><div>Thank you very much.</div><div>Rekha</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 17, 2020 at 4:31 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I normally use cif2cell¹, it can produce conventional or primitive cell <br>
from a cif file. The I usually convert the Cartesian cell axes to ibrav <br>
using scan_ibrav.x (PW/tools), or by hand if it is easy<br>
<br>
hth<br>
<br>
<br>
[1]Comput. Phys. Commun. 182, 1183 (2011)<br>
<br>
On 7/16/20 4:10 PM, rekha sharma wrote:<br>
> Dear Expert Users,<br>
> <br>
> It is possible that this question has been answered many times before <br>
> but I could not find it on the forum.<br>
> <br>
> I have few complex structures and it is not possible to handle on my <br>
> system in the conventional form.<br>
> <br>
> Can you please advise any tool that can help me to convert <br>
> a conventional cell cif file to a primitive cell file?<br>
> <br>
> I have tried with VEST (niggli cell reduction) but it does not work for me.<br>
> <br>
> Thank you very much.<br>
> Rekha<br>
> <br>
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<br>
-- <br>
Lorenzo Paulatto - Paris<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4">Best wishes</font></div><div><br></div><div><div><font face="georgia, serif" color="#000000" size="4">Ms. Rekha</font></div><div><span style="color:rgb(0,0,0);font-family:georgia,serif;font-size:large">Teaching Assistant,</span></div><div><font color="#000000" face="georgia, serif" size="4">Department of Physics</font></div><div><span style="color:rgb(0,0,0);font-family:georgia,serif;font-size:large">RK college, Jaipur, </span><span style="color:rgb(0,0,0);font-family:georgia,serif;font-size:large">India</span></div><div><font face="georgia, serif" color="#000000" size="4">Mob.: +11 90-95 790 71 697</font></div><div><font face="georgia, serif" color="#000000" size="4">Email: <a href="mailto:rekha1997jpr@gmail.com" target="_blank">rekha1997jpr@gmail.com</a></font></div></div></div></div></div></div>