<div dir="ltr"><div>My hypothesis: option "angstrom" to CELL_PARAMETER is relatively recent. Older versions of xcrysden might not know about it<br><br></div>Paolo<br><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jun 27, 2015 at 2:34 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Leong,<br>
<br>
If I am not horribly wrong, indeed 15/20/35 Ångströms are indeed used; the values in the output of pw.x are just always in units of Bohr radii. Would this explain your observation?<br>
<br>
Another option would be to define<br>
<br>
ibrav = 8<br>
a = 15<br>
b = 20<br>
c = 25<br>
<br>
as the values of 'a', 'b' and 'c' are always in Ångströms. I tried with QE 5.1.2 and no matter which input I used, indeed the values are taken and used as Å. What do you mean with "all the value that I defined...", where do you see Bohr in XCrysDen?<br>
<br>
Hopefully this clarified something. :)<br>
<br>
Greetings from Sunny Montrouge,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Sat, 27 Jun 2015, Leong Jun Xing wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all<br>
<br>
I am currently dealing with molecule in relax calculations. I choose ibrav =<br>
0 and define the cell parameters by myself. Is that impossible to define the<br>
cell parameter in angstrom? I try to define my cell parameter as below:<br>
CELL_PARAMETERS angstrom<br>
15.000 0.000 0.000<br>
0.000 20.000 0.000<br>
0.000 0.000 25.000<br>
However, all the value that I defined is shown in bohr in xcrysden. Wish to<br>
receive your reply soon.<br>
<br>
<br>
Thank you<br>
<br>
<br>
Regards<br>
Leong<br>
<br>
</blockquote>
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