Dear J?r?me, 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, j?r?me 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, > > J?r?me Cuny >