[Pw_forum] generation of pseudopotential for Ho?

[sonu kumar]

Dear all QE users,

I have troubles with generations of pp for Ho. I did many changes in input
file( Ho.ps.in)...but no success.

1) i am generating Pseudopotential  taking into 6s and 4f states as valence
with no semicore. Input file and error are as follows.

input file:---------

     &input
            iswitch=3,

            rlderiv=2.8,
            eminld=-13.0,
            emaxld=2.5,
            deld=0.01d0,
            nld=2, #4

           rel=0,
           zed=67.0,
           config="[Xe] 4f10 6s0 " #+3 state
           dft='LDA',
      /
     &inputp
         lloc=3,#2
         pseudotype=1,
         file_pseudopw='Ho.rrkj3.UPF',
         zval=10.0,
      /
     2
     6S  1  0  0.00  0.00  3.0    3.0
     4F  2  3  10.0  0.00  1.30  1.30

error is:---------

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from read_psconfig : error #         2
     ps-label wrong?
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

2) i, also, want to take into account semicore states. For that, do i need
to just add 5s and 5p into valence?


I need your help. I am new to Quantum Espresso.

With Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology Delhi
Delhi-110016
web:-http://www.iitd.ac.in/
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