[Pw_forum] A bug?

[degironc]

I agree the printout is different but this is because in the UPF format 
the radial grid is given as a numerical array while in the original 
pseudo it is  given  in terms of  xmin, dx (and zmesh which is not 
reported...) the two grids are (should) be identical and all results 
should be exactly the same as, I understand, it is the case...
maybe we should change the printout when a numerical radial grid is used 
(xmin and dx do not make sense anymore).

Stefano de Gironcoli
SISSA & DEMOCRITOS, Trieste (Italy)

Lazaro Calderin wrote:
> Hi,
>
> There is a possible hopefully not harmful bug in pw.x.
> If you use the same pseudo with the upf and old format there are a
> couple of line at the beginning that do not report the same info and in
> the case of upf it is wrong.
>
> For example for a pseudo for Al with the two formats you get the
> differences:
>
> 35c35
> <      Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
> ---
>   
>>      Exchange-correlation      = LDA (1100)
>>     
> 52,53c52,53
> <      PSEUDO 1 is Al         zval =  3.0   lmax= 2   lloc= 0
> <      (in numerical form:  1135 grid points, xmin =  0.00, dx = 0.0000)
> ---
>   
>>      PSEUDO 1 is Al         zval =  3.0   lmax= 2   lloc= 2
>>      (in numerical form:  1135 grid points, xmin = -7.00, dx = 0.0125)
>>     
>
> In the case of the upf lloc, xmin and dx are all zero while for the old
> format they are reported correctly.
>
> To reproduce the bug generate the pseudo potentials using, i.e.,
> espresso/atomic_doc/pseudo-gen/al.in and run example03 for the two
> pseudo potentials in the two formats.
>
> The results for the two pseudopotential are pretty much the same as
> compared with the reference. That is why I think this buggy is not
> harmful to the calculations.
>
> Regards,
> Lazaro
>
>
>
>