[Pw_forum] question regarding an error on pseudo potential generation output file

Tram Bui trambui at u.boisestate.edu
Tue Dec 27 22:44:04 CET 2011


Dear Everyone,
       I'm currently trying to generate an ultra soft pp for Cs. I did it
once before with different electron configuration but the result didn't
quite work as good as I expected. So now, I'm regenerated another one (also
I want to include the 5s 5p and 6s for my valence) and when I ran the input
file (I pasted the text below), I got an error message saying that :
       from ld1_readin : error #         1
         only one local channel
here is the input file
&input
     title='Cs',
     zed=55.0,
     iswitch=3,
     rel=1,
     dft='PBE',
     config='[Kr] 4d10 5s2 5p6 6s1 ',

     rlderiv=4.3,
     eminld=-10.0,
     emaxld=5.0,
     deld=0.01d0,
     nld=3,
/
 &inputp
     lloc=2,
     pseudotype=3,
     rho0=0.01,
     file_pseudopw='Cs.uspp-tb.UPF'
/
6
6S 1 0 1.00 0.00 4.30 4.60
6S 1 0 0.00 1.00 4.30 4.60
5P 2 1 6.00 0.00 1.60 1.90
5P 2 1 0.00 0.50 1.60 1.90
5S 1 0 2.00 0.00 1.50 1.80
5S 1 0 0.00 0.50 1.50 1.80

Would anyone please help me understand why it caused such error above?

Best Regards,
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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