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<font style="font-size: 12pt" size="3"><span lang="en-GB">Dear
everyone,</span></font><br>
<br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">I
am new at quantum espresso and I am facing a problem.<br>
The
description of input files as used in the website, I can use
ibrav =
-12 when the unique axis is beta. Here is what the system
section
looks like.</span></font><br>
<br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">---------------------------------------</span></font><br>
<br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">&system<br>
ibrav = -12<br>
space_group = 14<br>
A = 14.667,<br>
B
= 7.886,<br>
C = 10.730,<br>
cosAB = 0,<br>
cosAC =
-0.16381,<br>
cosBC = 0,<br>
nat = 33<br>
ntyp = 3<br>
ecutwfc =30.0<br>
spline_ps = .true.<br>
tot_charge = 0<br>
/</span></font><br>
<br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">---------------------------------------</span></font><br>
<br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">And
this does not work, although the same input file setting ibrav
= 12
is executed as expected (but the value for cosAC is ignored).</span></font><br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">Sorry
if this is a naive question or a question already adressed. I
enclosed the input file for the case this is relevant. I use
quantum
espresso 6.0.<br>
</span></font> <br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">Many
thanks in advance,<br>
</span></font> <br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">Henri
Colaux<br>
Research
associate</span></font><br>
<font style="font-size: 12pt" size="3"><span lang="en-GB">RIKEN
Yokohama</span></font>
<br>
<br>
<br>
<br>
<br>
<br>
</font>
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