[Wien] "gamma not equal 90" and dstart error

[Stefaan Cottenier]

> If i accept the cell(gamma is not  equal 90) given by sgroup,  
> because of the cell's periodical  arrangement the crystal will not  
> accord with the real  crystal(experimental).

There are two issues:

1) The infinite lattice built from the cell given by sgroup will  
exactly coincide with the infinite lattice built from the cell by  
case.struct. Guaranteed. (unless there would be a bug in sgroup)

2) If you made a mistake in case.struct, then of course the cell by  
sgroup will not coincide with experiment because your original input  
did not coincide with experiment.

First verify whether your original case.struct really represents the  
lattice you want (make a 3D picture, inspect case.outputnn, ...). If  
so, then do the same tests for the sgroup cell to convince you that  
indeed they are representing the same structure.

Stefaan

> you say "The lattice built from the latter  cell and from  your  
> original cell must be identical"
> Do you mean the gamma's change doesn't mean crystal structure's   
> change? I still can't fully understand.
> yours sincerely,
> hongxia


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