[Pw_forum] problem in xspectra calculations

[Niharika Joshi]

Hello,
I am trying the test xspectra calculation for diamond. The scf and fermi energy calculations run fine, but the xanes calculation remains incomplete. In its output file, at the end it says 'Could not find the element  C in the table of K edge energies!'

I'm using quantum espresso v4.3.2

Can anyone suggest what possibly is wrong?
Below are the inputs for scf, fermi energy and xanes calculations.

&control
    calculation='scf',
pseudo_dir = './Matteo/Gipaw_Pseudo_Generation/C_Hole',
   
 outdir='./tmp/',
    prefix='diamondh',
    verbosity='high'
 /
 &system
    ibrav = 1,
    celldm(1) = 6.740256,
    nat=8,
    ntyp=2,
    nbnd=17,
    ecutwfc=40.0,
   
 tot_charge=+1.0,
 /
 &electrons
    mixing_beta = 0.3,
 /
ATOMIC_SPECIES
Ch 12.0 C.star1s-pbe-mt_gipaw.UPF
C 12.0 C.pbe-mt_gipaw.UPF
ATOMIC_POSITIONS crystal
Ch 0.0 0.0 0.0
C 0.0 0.5 0.5
C 0.5 0.0 0.5
C 0.5 0.5 0.0
C 0.75 0.75 0.25
C 0.75 0.25 0.75
C 0.25 0.75 0.75
C 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0 

 input for calculating  fermi energy...

&input_xspectra
    calculation='fermi_level',
    prefix='diamondh',
    outdir='./tmp/',
    xread_wf=.true.,
 /
 &plot
 /
 &pseudos
    filecore='Ch1.wfc',
 /
 &cut_occ
 /
4 4 4 0 0 0

input for xanes....

 &input_xspectra
    calculation='xanes_dipole',
   
 prefix='diamondh',
    outdir='./tmp/',
    xniter=1000,
    xcheck_conv=50,
    xepsilon(1)=1.0,
    xepsilon(2)=0.0,
    xepsilon(3)=0.0,
    xiabs=1,
    x_save_file='diamondh.xspectra.sav',
    ef_r=0.94036945,
    xerror=0.001,
 /
 &plot
    xnepoint=1000,
    xgamma=0.8,
    xemin=-10.0,
    xemax=30.0,
    terminator=.true.,
    cut_occ_states=.false.,
 /
 &pseudos
    filecore='Ch1.wfc',
    r_paw(1)=3.2,
 /
 &cut_occ
 /
4 4 4 1 1 1

Thanking in advance.
-Niharika Joshi
(project student, IISER
 Pune)

 




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