[Pw_forum] Different mesh for pseudopotential

[Mahmoud Payami]

Dear Paolo,

It is understandable that including the point "r=0" in a mesh demands 
special care, and so needs revision of some subroutines. Of course this 
is(?!) needless and more boring than that of just writing a small code to do 
the interpolations.
Thank you very much for your comments.

Best regards,
mahmoud

>
> On Nov 12, 2011, at 14:09 , Paolo Giannozzi wrote:
>
>> 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
>
> ...to grids of type 1 (sorry for the incomplete message)
>
> P.
> ---
> 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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