[Pw_forum] XSpectra run problem

[Yu Zhang]

hi, all,
      Sorry for a long post again. Now I want to calculate the C1s XANES 
spectra of a NMA molecule. So I built a large supercell, ran relax and 
scf calculations, and then tried to run xspectra calculation. My input 
is as the following:

##############
&input_xspectra
     calculation='xanes_dipole'
     prefix='NMA',
     outdir='./',
     xonly_plot=.false.,
     xniter=2000,
     xcheck_conv=50,
     xepsilon(1)=1.0,
     xepsilon(2)=1.0,
     xepsilon(3)=0.0,
     xiabs=1,
     x_save_file='NMA.xspectra_x.sav',
     xread_wf=.false.,
     ef_r=-0.2359705,
     xerror=0.001,
     wf_collect=.true.,
  /
&plot
     xnepoint=1000,
     xgamma=0.8,
     xemin=-10.0,
     xemax=100.0,
     terminator=.true.,
     cut_occ_states=.true.,
&end
&pseudos
     filecore='C.wfc',
&end
&cut_occ
     cut_desmooth=0.1,
&end
K_POINTS gamma
################

     I just copy&modify the input file from some example, so the 
parameters may not be appropriate. Well, I got some similar fortran 
error (some reading error?) to that in my last question:

################
forrtl: severe (59): list-directed I/O syntax error, unit -5, file 
Internal List-Directed Read
Image              PC                Routine            Line        Source
xspectra.x         000000000084FEFA  Unknown               Unknown  Unknown
xspectra.x         000000000084EA75  Unknown               Unknown  Unknown
xspectra.x         00000000007F3556  Unknown               Unknown  Unknown
xspectra.x         000000000078E205  Unknown               Unknown  Unknown
xspectra.x         000000000078D9C1  Unknown               Unknown  Unknown
xspectra.x         00000000007B140E  Unknown               Unknown  Unknown
xspectra.x         00000000007AF00F  Unknown               Unknown  Unknown
xspectra.x         0000000000432494  read_file_xspectr         219  
read_file_xspectra.f90
xspectra.x         0000000000405C13  MAIN__                    371  
xspectra.f90
xspectra.x         00000000004050FC  Unknown               Unknown  Unknown
libc.so.6          00007F3988231D8E  Unknown               Unknown  Unknown
xspectra.x         0000000000404FF9  Unknown               Unknown  Unknown
################

    I use C_PBE_TM_2pj.UPF for C, H.pbe-tm-gipaw.UPF for H, 
O.pbe-van_gipaw.UPF for O and N.pbe-rrkjus.UPF for N. In the output file 
of my xspectra.x run, there are messages like the following (I don't 
know whether they are relevant):

################
      file N.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized
      WARNING: atomic wfc #  2 for atom type 5 has zero norm
      WARNING: atomic wfc #  4 for atom type 5 has zero norm
      WARNING: atomic wfc #  5 for atom type 5 has zero norm
################

  I'm quite new to the computational solid state world, so please 
forgive me if I did something stupid. Any help will be greatly appreciated!
best regards
Yu Zhang