[Pw_forum] Problem with ld1.x

[elchatz at auth.gr]

Hello all,

I am having a hard time understanding this error in ld1.x

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine ld1_setup (4):
      no all electron for this ps
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I am trying to create a US pseudopotential for Mo. The all-electron  
runs ok on its own with the following configuration:

  &input
    title='Mo',
    zed=42.,
    rel=1,
    config='[Kr] 4d5 5s1',
    iswitch=1,
    dft='PZ'
/

However, when I add the cards for PP generation, it fails giving the  
previous error.

I copied the configuration from pslibrary, but I have added the Mo 3d  
states in the valence.





-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109