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Hey Azadeh,<br>
<br>
Take a look to <a href="www.crystallography.net">this</a> database.<br>
You'll see that there are many form of Perovskite.<br>
Hope it can help.<br>
<br>
Eric.<br>
<br>
On 02/23/2011 08:37 AM, azadeh aezami wrote:
<blockquote
cite="mid:AANLkTimbMX9S8qnb-buZCCZ3XnCropVHNb-GMuGez+gt@mail.gmail.com"
type="cite">hi <br>
i'm azadeh.please chek below web site.<br>
<br>
<a moz-do-not-send="true"
href="http://cst-www.nrl.navy.mil/lattice/">http://cst-www.nrl.navy.mil/lattice/</a><br>
<br>
<br>
<br>
<br>
<br>
<div class="gmail_quote">On Wed, Feb 23, 2011 at 3:58 PM, Duy Le <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">It should be cubic perovskite. So<br>
<div>Primitive vectors are:</div>
<div>a 0 0</div>
<div>
0 a 0</div>
<div>0 0 a</div>
<div>and coordinates of atoms are:</div>
<div>0. 0. 0. (Au)</div>
<div>0.5 0.5 0. (Cu)</div>
<div>0.0 0.5 0.5 (Cu)</div>
<div>0.5 0.0 0.5 (Cu)<br clear="all">
--------------------------------------------------<br>
Duy Le<br>
PhD Student<br>
Department of Physics<br>
University of Central Florida.<br>
<br>
"Men don't need hand to do things"<br>
<br>
<br>
<div class="gmail_quote">
<div>
<div class="h5">On Wed, Feb 23, 2011 at 5:35 AM, <a
moz-do-not-send="true"
href="mailto:kangbugy@lycos.co.kr" target="_blank">kangbugy@lycos.co.kr</a>
<span dir="ltr"><<a moz-do-not-send="true"
href="mailto:kangbugy@lycos.co.kr" target="_blank">kangbugy@lycos.co.kr</a>></span>
wrote:<br>
</div>
</div>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<div>
<div class="h5">
<div style="border-style: none; font-size: 13px;">
<div>
<p style="margin: 0cm 0cm 0pt;"><span
lang="EN-US"><font face="바탕" size="3">Hi.<br>
I study QE as graduate student in Korea.<br>
But I have many problems.<br>
One of them is about AuCu3 structure.<br>
This basic structure is perovskite, but
there is not a atom at body center. <br>
i.e., it is fcc structure.<br>
Because I thought fcc structure, I used
that 'ibrav = 2'.<br>
Also, <br>
atomic position is<br>
Au 0.00 0.00 0.00<br>
Cu 0.50 0.50 0.00<br>
But scf.out's result appeared that 'atomic
position #1 and #2 are overlap'.<br>
I don't understand that.<br>
<br>
Another question is scf data of
perovskite.<br>
What can I input the data about
perovskite?<br>
<br>
&SYSTEM<br>
ibrav = 1,<br>
A = 3.717 ,<br>
B = 3.717 ,<br>
C = 3.717 ,<br>
cosAB = 90 ,<br>
cosAC = 90 ,<br>
cosBC = 90 ,<br>
nat = 5,<br>
ntyp = 3,<br>
ecutwfc = 30,<br>
/<br>
&electrons<br>
/<br>
ATOMIC_SPECIES<br>
Mg 24.305 Mg.pz-n-vbc.UPF <br>
C 16.01 C.pz-rrkjus.UPF<br>
Ni 58.71 Ni.pz-nd-rrkjus.UPF<br>
<br>
ATOMIC_POSITIONS <br>
Mg 0.00 0.00 0.00<br>
C 0.50 0.50 0.50<br>
Ni 0.00 0.50 0.50<br>
Ni 0.50 0.50 0.00<br>
Ni 0.50 0.00 0.50<br>
<br>
K_POINTS automatic<br>
10 10 10 0 0 0<br>
<br>
Help me please.</font></span></p>
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