[Pw_forum] core wavefunction in xspectra calculations

Giuseppe Mattioli giuseppe.mattioli at mlib.ism.cnr.it
Mon Mar 15 14:34:09 CET 2010


Dear all
I'm trying to perform some xspectra calculations. The QE/Doc/INPUT_XSPECTRA 
guide says:

>The code needs the 1s radial core wavefunction (for the 1s state in the 
>absence of a core-hole) in input. This is necessary to calculate the XAS 
>matrix element.

Where can I get such wfc? Do I need to perform an all-electron calculation 
with lda1.x?

Thanks

Giuseppe

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