[Wien] CXZ and P

[Jack London]

Dear all

I am just calculating vicinal surface by wien2k code.
The code was downloaded On 29, Jan. 2004. 

At beginning, I constructed supercell in P lattice
structure. But when run 'x sgroup', the structure is
changed to 'CXZ', and I followed the suggestion on the
websit of wien2k to change gamma near 90 degree. But
if gamma equals 91 or 89 degree, it is useless ('x
symmetry' has error "FORTRAN STOP-3 missing" ). If
chosed gamma=90.001, 'x symmetry' run and no any
error. Then I changed gamma in case.struct and
case.struct_st back to the real degree. My question is
if it is right if I put gamma like that??
( I attached P and CXZ structure and their symmetry
output files) 

Another question:

When I used the above process constructing (113) and
(115) slab structure (CXZ), there is no any error or
abnormal during 'init_lapw' and self-iteration.
Unfortunately, (117) slab structure (CXZ) calculation
has something wrong during self-iteration. '7
EIGENVALUES BELOW THE ENERGY -8.00000'. We checked all
parameters and couldn't find where the error came
from.  Maybe the structure file of CXZ is
incorrect???

Thanks in advance

Regards

Zhang


	
		
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