[Pw_forum] PP Generation/Conversion for Si

[Danilo Neuber]

Dear pwscf community!

I have tried to create a Si pseudopotenial with Paolo Giannozzi's programs
ld1/trou (accepting the suggested cutoff radii) and converted it using
ps2cp and cpmd2upf (pwscf v1.3; I've attached shell scripts with input
parameters).

When I run pw.x for an scf calculation, I get band energies of
about 250 eV instead of a few eV (comparing to the results of
pw_examples/example5).

What's going wrong? Thank you for any help!

With kind regards,

Danilo Neuber

-- 
Dipl.-Ing. Danilo Neuber <neuber at itp.tu-graz.ac.at>

Technische Universität Graz               Telefon: +43 / 316 / 873 - 8188
Institut für Theoretische Physik          Telefax: +43 / 316 / 873 - 8678
Petersgasse 16, A-8010 Graz

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