[Wien] calculation quality

Pablo de la Mora delamora at servidor.unam.mx
Mon Jan 19 16:01:42 CET 2009


Dear Wien-users,
There are two parameters that meassure the quality of a calculation; RxK
and the number of k-points.

With respect to RxK; for hydrogen R is quite small but it also has one 
nuclear charge, so a small RxK parameter is acceptable.
So my question is: would a more complex parameter be more meaningful?
Such as
        RxK/n
where n is the atomic number?
The idea behind is that the nuclear potential increases with n, so a
larger R is needed and R/n would be more or less constant.

With respecto to the number of k-points (Nk) with the size of the cell 
the number of k-points should be reduced to maintain the same quality, 
so this parameter could be modified to VxNk.

       Pablo de la Mora



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