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 elch...@auth.gr - tel:+30 2310 998109 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum