<P>
<BR>
Dear All,<BR>
I'm trying to optimize a monoclinic structure(C2/c). I have the experimental atomic postions(wycoff)with b axis as unique.I think in espresso the monoclinic structure positions have to be given taking c axis as unique.<BR>
My question is can the y axis value(b axis unique) of 4e wycoff site be taken as the z axis value of 4e site (with unique axis c).I have put the wycoff postions both with c and b a=xis unique for C2/c structure. Please do help me out.Thank You in advance<BR>
<BR>
Wyckoff Positions of Group 15 (C2/c) [unique axis c]<BR>
Multiplicity Coordinates<BR>
8 f 1 (x,y,z) (-x+1/2,-y,z) (-x,-y,-z) (x+1/2,y,-z) <BR>
<BR>
4 e 2 (1/4,0,z) (3/4,0,-z) <BR>
<BR>
4 d -1 (1/2,1/4,1/4) (0,3/4,1/4) <BR>
<BR>
4 c -1 (0,1/4,1/4) (1/2,3/4,1/4) <BR>
<BR>
4 b -1 (0,0,1/2) (1/2,0,1/2) <BR>
<BR>
4 a -1 (0,0,0) (1/2,0,0) <BR>
<BR>
Wyckoff Positions of Group 15 (C2/c) [unique axis b]<BR>
Multiplicity Coordinates <BR>
8 f 1 (x,y,z) (-x,y,-z+1/2) (-x,-y,-z) (x,-y,z+1/2) <BR>
<BR>
4 e 2 (0,y,1/4) (0,-y,3/4) <BR>
<BR>
4 d -1 (1/4,1/4,1/2) (3/4,1/4,0) <BR>
<BR>
4 c -1 (1/4,1/4,0) (3/4,1/4,1/2) <BR>
<BR>
4 b -1 (0,1/2,0) (0,1/2,1/2) <BR>
<BR>
4 a -1 (0,0,0) (0,0,1/2) <BR>
<BR>
<BR>
Regards<BR>
<BR>
<BR>
</P>
SATHYA SHEELA.S
<br>
Grad. Student
<br>
Department of Physics
<br>
National Institute of Technology
<br>
Tiruchirapalli - 620015
<br>
India<br><br>
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