[Wien] clmval

[Lyudmila Dobysheva]

>    I wish to compute clmval for a single atom
>    but at a specific position in a cell. However,
>    I always get a warning indicating that the
>    the atom should be shifted to the origin during
>    initialization. If I ignore the warnings, i get the
>    following error at x dstart: ROTDEF - Error
>    How do I circumvent this problem?

The program optimises the cell and give you 48 operations of symmetry for the 
cell with shifted atom. You haven't shifted - the error appears. 
I'd advise you to put two different atoms in the cell: one in 0, 0, 0, another 
into your desired position, better without any symmetry (for example, 0.2 0.3 
0.4). You'll receive the struct file with only one symmetry operation. 
I think that if you make your struct file (with one atom) by hand looking at 
that with two atoms you'll be able to pass through intialization.

Though I wonder why you need such a calculation.

Best wishes
Lyudmila Dobysheva
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