[Pw_forum] Different mesh for pseudopotential

Paolo Giannozzi giannozz at democritos.it
Sat Nov 12 14:09:22 CET 2011

On Nov 12, 2011, at 10:48 , Mahmoud Payami wrote:

> I am trying to test a given pseudopotential, which is generated by
> Vanderbilt's code, using the atomic code (ld1.x). I encounter the  
> message:
> ------
> %%%%%%%%%%%%%%%%%%%%
> from read_pseudoup  :  error  #1
> mesh not supported
> %%%%%%%%%%%%%%%%%%

this is an old problem. The atomic code uses as radial grid:
   r(i) = r_0 exp(i*dx) . The Vanderbilt code uses instead:
   r(i) = r_0 (exp(i*dx)-1). Some time ago I tried to convince
the atomic code to accept the latter grid, but it turned out
not to be an easy task. A straightforward but boring
solution is to interpolate all quantities from grids of type 2.

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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