[Pw_forum] Problem with ld1.x

[Lorenzo Paulatto]

On 30/01/18 10:52, elchatz at auth.gr 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