[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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