[Pw_forum] Norm-conserving semi-core pseudopotential generation error

Fen Hong gm030212 at gmail.com
Mon Jun 20 14:19:11 CEST 2011


Dear all
I tried to generate Ti norm conserving semi-core pseudopotential using PBE
functional.
The 3s 3p orbitals are supposed to include.
But there is error showing "    from ld1_readin : error #         1
     Two wavefunctions for the same l"
I checked the examples in the atomic_doc and did not find this kind input.
so does there anyone know how to solve the problem. Thank you very much.
The input file is
" &input
        iswitch=3,

        rlderiv=1.5,
        eminld=-8.0,
        emaxld=5.0,
        deld=0.01d0,
        nld=3,

        rel=1,
        zed=22.0,
        config="[Ne] 3s2 3p6 3d2 4s2 4p-1"
        dft='PBE',
 /
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