[Pw_forum] 'd' state pdos for Al

[Paolo Giannozzi]

On Thu, 2015-01-08 at 11:53 -0600, Sai Kumar Ramadugu wrote:
> 
> If I run a pseudopotential generation calculation with iswitch=3, then
> the ld1.wfc prints the 3d but the ld1ps.wfc does not print the 3d
> states and hence the generated UPF does not 3d in <PP_PSWFC> section.
> So how can I add manually the 3d section to the <PP_PSWFC> section? 

you have just 3s and 3p angular momentum channels in your PP.
You may run a "test" calculation like this, for instance:

&input
   atom='Al',
   rel=1,
   iswitch=2,
   config='[Ne] 3s2 3p1 3d0',
   dft='PBE'
 /
 &test
   file_pseudo='Al.pbe-nl-rrkjus_psl.1.0.0.UPF', !File name
   nconf=1,
   configts(1)='3s1 3p1 3d0', !Electronic configuration
 /

Note that the 3d orbital is not bound for the ground state of Al. 
This is why I have removed an electron in the test configuration

P.