On 30/01/18 10:52, [email protected] wrote: > So, I have tried different options and I can't seem to make a nodeless > PS for the 3d state: > > s(3D/3D) = 1.000000 <r> = 0.4155 <r2> = 0.2077 r(max) = 0.3206
I do not understand your question, the 3d state is very deep in energy, already nodeless in the all-electron calculation, very localized. It is pointless to put it in valence, and difficult to make it *not* nodeless. Please attach your input file, if you want a more meaningful answer. Also, I repeat, you should try to start from an existing input configuration. You can find the input at the beginning of UPF files generated by ld1, like this one, with semi-core in valence: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
