[Wien] Monoclinic problem

[Daniel Zhu]

Dear WIEN2k users:
 I met with a problem about computation for monoclinic
structure. I use the WIEN2k-4, and it runs well for
cubic structure. But when I come to monoclinic
Cc(Space Group 9), 
 Beta = 99.2degree, alpha = gama =90. a, b, c are not
 equal.
 atom1 position + - (1/4,1/4,0) (3/4,1/4, 1/2)
 atom2 position + - (0,u,1/4), (1/2, u+1/2, 1/4)
 
 I choose the Cxz, RMT 1.7 for atom 1, and 1.5 for
atom 2. It will stops at sgroup, says
 
 "Error: duplicated atoms found! Atoms #1 and #2
 coincide.
 Error: duplicated atoms found! Atoms #1 and #2
 coincide.
 diff: cuo.outputsgroup: No such file or directory
 diff: cuo.outputsgroup1: No such file or directory
 Error: duplicated atoms found! Atoms #1 and #2
 coincide.
 0.000u 0.002s 0:00.00 0.0%	0+0k 0+0io 0pf+0w"
 
 I have tried to switch beta and gama, to make beta
 =90, and switch y and z of atom positions, and
lattice constant b and c correspondingly. but still
doesn't work.
 
 I have read the previous posts about monoclinic, but
 still have no idea to solve it. Any one has such
experience before, or have suggestions on this
problem? Thank you very much.

Daniel


		
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