hi <br>i'm azadeh.please chek below web site.<br> <br><a 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 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></div><div class="h5">On Wed, Feb 23, 2011 at 5:35 AM, <a href="mailto:kangbugy@lycos.co.kr" target="_blank">kangbugy@lycos.co.kr</a> <span dir="ltr"><<a 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></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></div>
</div>
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