[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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Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
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E-mail: <giuseppe.mattioli at ism.cnr.it>
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