[Pw_forum] XSpectra can not run

[Yu Zhang]

hi, all,
      I'm a newcomer to the QE world. I want to do some XAS calculations 
with XSpectra. So I followed the steps in the file run_example_diamond, 
got the pseudopotential, finished the scf calculation, generated the 
core state (C.wfc put in the working directory). Well, when I tried to 
run xspectra.x with the example input file, e. g., 
diamond.xspectra_fermi.in, I found xspectra.x does not exist (why hasn't 
it been compiled with all the other QE modules?). So I came to the 
XSpetra directory and ran make, it came up with some error message that 
some .o files under ../GIPAW were required. I hd to go to ../GIPAW and 
ran make. This time it seemed working. Then I went back to XSpectra/ and 
ran make. It came up with some warning like

################
xspectra.f90(431): remark #8290: Recommended relationship between field 
width 'W' and the number of fractional digits 'D' in this edit 
descriptor is 'W>=D+3'.
      WRITE (stdout,'(a,1x,3(f10.8, 1x))') 'xepsilon(:)=', 
(xepsilon(i),i=1,3)
-----------------------------^
###############

but still generated the xspectra.x executable. The problem came when I 
ran xspectra.x<diamond.xspectra_fermi.in>diamond.xspectra_fermi.out, 
with the following error:

###############
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
xspectra.x         0000000000674016  fft_types_mp_fft_         568  
fft_types.f90
xspectra.x         0000000000646F8E  stick_set_mp_psti         224  
stick_set.f90
xspectra.x         000000000046B8AA  data_structure_            62  
data_structure.f90
xspectra.x         00000000004569D7  allocate_fft_              38  
allocate_fft.f90
xspectra.x         0000000000431A55  read_file_xspectr         231  
read_file_xspectra.f90
xspectra.x         0000000000405C13  MAIN__                    371  
xspectra.f90
xspectra.x         00000000004050FC  Unknown               Unknown  Unknown
libc.so.6          00007F71CF6F4D8E  Unknown               Unknown  Unknown
xspectra.x         0000000000404FF9  Unknown               Unknown  Unknown
##############

     My input file is:
&input_xspectra
     calculation='fermi_level',
     prefix='diamond',
     outdir='./',
     xread_wf=.true.,
  /
&plot
  /
&pseudos
     filecore='./C.wfc',
  /
&cut_occ
  /
4 4 4 0 0 0


     What's wrong with my compilation? I'm using ifort V.12 with MKL and 
under a Linux64 system. The compilation of pw.x and many other 
executables are ok.  Sorry for this long post. Any help will be greatly 
appreciated!
best regards
Yu Zhang