[Pw_forum] problem with Xspectra

[wumindt2]

Hi,

I'm a new user of Xspectra. 

In the Xspectra example given in the pwscf code, it calculates the XAS using the pseudopotential
without core hole level. In this case, we need to extract the core wavefunction from the GIPAW
pseudopotential when we run the xspectra.x.

Now there are pseudopotentials with core hole, normally named as *.star1s*.UPF. So here is
my question, after the SCF calculation, do we still need to extract the core wavefunction from the
peusopotential of the absorbing atom? 

If the answer is yes, then why we choose the core wavefunction from the pseudopotential as the ground
state, rather than the core wavefunction after the SCF calculation?

Thanks!

Min Wu
2010-10-4
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