[Pw_forum] Problems with XSpectra code

[Cristian Degli Esposti Boschi]

Dear all,

I've installed QE 4.1.2 to try the XSpectra code.
The input file is as follows

&input_xspectra
calculation='xanes_dipole',
prefix='MbCO_scf',
outdir='/home/desposti/temp/MbCO/out/',
verbosity='high',
xiabs=1,
/
&plot
/
&pseudos
filecore='Fe.wfc'
/
&cut_occ
/
1 1 1 0 0 0


After some minutes xspectra.x stops (EXIT 2) with
the following message

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from main program : error #        16
      Wrong xiabs!!!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Before the message it seems that the file of the previous scf run is
correctly read (at least the crystal structure). This run is
made with a pseudpotential Fe.pbe-sp-van_ak.UPF for the absorbing
Fe atom placed in first position in the input file (so it should be
xiabs=1 right?)

I wonder if the error is related to the fact that when I generate
the core wavefunction Fe.wfc using

./upf2plotcore.sh  Fe.pbe-sp-van_ak.UPF > Fe.wfc

in the file Fe.wfc I simply get
# number of core states 0 =

The same happens to me if I try the Fe pseudo in
the QE repository called Fe.star1s-pbe-sp-mt_gipaw.UPF.
For the moment I don't want core-hole effects; it's
just to try...
So, what could it be the cause of the "xiabs" error above?


Thanks for your time. Cristian



___________________________________________________
Cristian Degli Esposti Boschi
CNR, CNISM, Unita' di Ricerca di Bologna, c/o
Dipartimento di Fisica, Universita' di Bologna
viale Berti-Pichat, 6/2, 40127, Bologna, Italia
tel. ++39 051 2095114   fax ++39 051 2095113
e-mail: cristian.degliesposti -AT- unibo.it
web:    http://www.df.unibo.it/fismat/theory
___________________________________________________