[Pw_forum] xanes quadrupole xspectra

[Hud Wahab]

Hello QE community

 

I have been running xanes_dipole calculations for graphene on QE 5.4.0 and
get sigma*-intensity in graphene larger than pi*-intensity in the
calculation. In contrast, in my experiments, pi*- is larger than
sigma*-intensity.

I was hoping maybe by using xanes_quadrupole I can get the intensity ratios
the right way around.

 

I have problems running xanes_quadrupole, the following is my input file

 

&input_xspectra

        calculation = 'xanes_quadrupole'

        prefix = 'gc'

        outdir = './'

        xonly_plot = .false.

        xniter = 1000

        xcheck_conv = 50

        xerror = 0.001

 

        x_save_file = 'xspectra.save'

 

        xiabs = 2

        xcoordcrys = .false.

 

        xkvec(1) = 0

        xkvec(2) = 0

        xkvec(3) = 1

 

        xepsilon(1) = 1.0

        xepsilon(2) = 0.0

        xepsilon(3) = 0.0

 

/

 

&plot

        xgamma = 0.2

        xnepoint = 1000

        xemin = -10.0

        xemax = 40.0

        terminator = .true.

        cut_occ_states = .true.

/

 

&pseudos

        filecore = '/home/549/hxw549/Short/graphene/C.wfc'

 

        r_paw(1) = 1.0

        r_paw(2) = 1.0

 

/

 

&cut_occ

        cut_desmooth = 0.1

        cut_stepl = 0.01

/

 

8 8 1 0 0 0

 

EOF

 

The xspectra output has an error of writing the following line repeatedly
until my output file is about 8 Gb large and eventually the calculation ran
out of time.

 

   | For PAW proj. (l=2) #*: radial matrix element =   0.000000000

 

I haven't found any information in the mail forum regarding xanes_quadrupole
calculation. Does anybody have any experience with running quadrupole
calculations with xspectra? Am I doing something wrong? Please advise.

 

-Hud

UNSW Canberra

 

 

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