[Pw_forum] error on the pseudo wavefunction

[Tram Bui]

Dear Everyone,
     I ran a ld1.x calculation with the following input file. And for the
output, the ld1ps.wfc file, I got a similar results for both the 5s and 6s
pseudo wavefunction which is not correct.  Would anyone please give me a
suggestion on what might have been the reason? here is the input file I
used:

 &input
     title='Cs',
     zed=55.0,
     iswitch=3,
     rel=1,
     dft='PBE',
     config='[Kr] 4d10 5s2 5p6 6s1 ',

     rlderiv=4.30,
     eminld=-8.0,
     emaxld=3.0,
     deld=0.01d0,
     nld=3,
/
 &inputp
     lloc=0,
     pseudotype=3,
     rho0=0.01,
     file_pseudopw='Cs.uspp-tb.UPF'
/
4
6S 1 0 1.00 0.00 4.30 4.50
6S 1 0 0.00 0.10 4.00 4.50
5P 2 1 6.00 0.00 1.60 1.60
5S 1 0 2.00 0.00 1.40 1.40

Regards,

Tram Bui

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