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<P style="MARGIN: 0cm 0cm 0pt" class=Standard><SPAN lang=EN-US><FONT size=3
face=바탕>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>
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