[Pw_forum] Help on converting from fhi to UPF form!

[shangy]

Dear Paolo:
     Thanks for your kindly reply. I got it.
     Thanks again.
     Best regards!

shangy

Graduate unversity of Chinese academy of sciences

2009/4/14 Paolo Giannozzi <giannozz at democritos.it>

> On Tuesday 14 April 2009 05:19, shangy wrote:
>
> > When I run the fhi2upf.x, it asked the "Wavefunction label and occupancy"
> > [...] I tried it like this
> > ---------------------
> > Wavefunction # 1: label, occupancy > 4s 2
> > Wavefunction # 2: label, occupancy > 4p 2
> > Wavefunction # 3: label, occupancy > 4d 0
> > Wavefunction # 4: label, occupancy > 4f 0
> > ---------------------
> > but I don't know if it is right?
>
> the FHI format doesn't contain - to the best of my very limited
> knowledge - any information on the electronic configuration
> used to generate the pseudopotential. Atomic orbitals are
> actually used only to produce the starting wavefunctions
> and charge density for self-consistency. You should specify
> the labels of l=0 to lmax valence orbitals (in the order:s,p,d,f,..)
> and a reasonable value for their occupancy. You have Ge with
> 4 valence electrons, so your choice seems to be correct.
>
> Paolo
> --
> Paolo Giannozzi, Democritos and Udine University
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