[Pw_forum] Generation of H and O GIPAW PP

[Davide Ceresoli]

Dear Jérôme,
     I think the atomic code got confused by your input and
classified the 1S as a core state. This is done in ld1_setup.f90,
from line 100. I'll check the code with your input and see
if I can fix it.

Best,
     Davide


On 08/28/2012 10:14 PM, jérôme cuny wrote:
> Dear Davide,
>
> I have just tried the PPs you sent me and they works perfectly. I also
> understand what I was doing wrong in my initial input.
> So thanks a lot for the help.
>
> However, in my initial e-mail I forget to send the output corresponding to the
> bad H PP, where a core contribution appears. I send it to you now (as well as
> the corresponding PP generation input). Maybe that will help a future pwscf user
> for not doing the same wrong thing as me.
>
> Best Regards,
>
> Jérôme Cuny
>