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
