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Hey Amin,<br>
<br>
it seems to ma that when you set ibrav you have to set celldm
variables as well.<br>
In you case, try to not use A,B,C, ... but rather to set celldm(1)
to the value of A (in Bohr!!), celldm(2) and celldm(3) to b/a and
c/a respectively.<br>
Hope it helps,<br>
<br>
Éric.<br>
<br>
On 11/28/2011 12:12 AM, Amin Torabi wrote:
<blockquote
cite="mid:CAEXRF5yntH6kDQ80OstjM8rsEkBZEc0b9ckP+0BirrkxTKBbXQ@mail.gmail.com"
type="cite">
<div dir="ltr">
<div dir="ltr">Dear QE users,</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">I have some problem in introducing a
base-centered orthorhombic structure (ibrav=9) to QE.</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">
I have entered the cell parameters in A, B, C, cosAB, cosBC,
cosAC, and atomic positions in fractional coordinate (crystal)
in my input file; however, Xcrysden does not show me what I
expected to see. for example, not all the angles are 90
degrees.</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Lets say I have a crystal with space group Cmcm
(#63) and a=2.406, b=4.615, c=2.749 (A), and one atom at (0,
0.0703, 0.25)</div>
<div dir="ltr">Now, what do you put for A,B,C and the atomic
positions?</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Thanks for your time!</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">P.S: The numbers are taken from the table 2 of
the supplemental material of: Phys. Rev. B 84, 104118 (2011)</div>
<div>
<br>
</div>
-- <br>
<div dir="ltr">Amin Torabi<br>
Ph.D. Student<br>
Chemistry Department<br>
The University <i>of</i> Western Ontario<br>
London, On Canada, N6A 5B7<br>
<span style="font-family:'Droid
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moz-do-not-send="true" value="+15196612111"
style="color:rgb(103,117,58)">519-661-2111</a> Ext: 87871</span>
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<br>
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<br>
<a
href="http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986">Dr.
Éric Germaneau</a><br>
<br>
Graduate University of Chinese Academy of Sciences<br>
College of Physical Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
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