[Pw_forum] Fwd: qe-6.0 pw_export.x error

[Jun Jiang]

Dear all,

When I try to test the pw_export.x to export the wavefunction of
Example/PW/example01 in qe-6.0, I found the " forrtl: severe (174):
SIGSEGV, segmentation fault occurred."

The 5.4.0 version can give the right S|psi> and |psi>, which are the same
due to the NORM conserve pseudo potential.

The export input file:
&inputpp
  prefix = 'silicon',
  outdir = './tmp/',
  pseudo_dir = '/pseudo/',
  psfile(1) = 'Si.pz-vbc.UPF'
  single_file = .FALSE.
  ascii = .TRUE.
  uspp_spsi = .TRUE.
/

I try to find out the problem, I find the pw_export.f90 has been changed
compared to the 5.4.0 version. The latest version don't use gk_sort.
It seems the fault is related to the line "CALL init_us_2(npw,
igk_k(1,ik-iks-1), xk(1, ik), vkb)"
I don't quite understand the detail of the subroutines, so I can't figure
it out.
Would you help me to solve this problem ?

Thanks,
Jun Jiang


PS: Error log
.......
 Writing header
 Writing dimensions
 Writing grids for wfc
 Writing cell
 Writing atoms
 Writing symmetry operations
 Writing k-mesh
 Writing other parameters
 Writing main grid
 Writing grids for wfc
 Writing band structure
 Writing Eigenvectors
 Writing band structure
 Writing Eigenvectors
 Writing Eigenvectors_Spsi
 Writing Eigenvectors_Spsi
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
pw_export.x        0000000000A0E1B5  Unknown               Unknown  Unknown
pw_export.x        0000000000A0BF77  Unknown               Unknown  Unknown
pw_export.x        00000000009B0D34  Unknown               Unknown  Unknown
pw_export.x        00000000009B0B46  Unknown               Unknown  Unknown
pw_export.x        0000000000939596  Unknown               Unknown  Unknown
pw_export.x        0000000000940630  Unknown               Unknown  Unknown
libpthread.so.0    0000003AE0E0F7E0  Unknown               Unknown  Unknown
pw_export.x        000000000041CCF8  init_us_2_                 68
 init_us_2.f90
pw_export.x        0000000000411F4D  pw_export_IP_writ         820
 pw_export.f90
pw_export.x        000000000040CBE9  MAIN__                    341
 pw_export.f90
pw_export.x        000000000040C8DE  Unknown               Unknown  Unknown
libc.so.6          0000003AE0A1ED1D  Unknown               Unknown  Unknown
pw_export.x        000000000040C769  Unknown               Unknown  Unknown
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
pw_export.x        0000000000A0E1B5  Unknown               Unknown  Unknown
pw_export.x        0000000000A0BF77  Unknown               Unknown  Unknown
pw_export.x        00000000009B0D34  Unknown               Unknown  Unknown
pw_export.x        00000000009B0B46  Unknown               Unknown  Unknown
pw_export.x        0000000000939596  Unknown               Unknown  Unknown
pw_export.x        0000000000940630  Unknown               Unknown  Unknown

Stack trace terminated abnormally.
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[52142,1],1]
  Exit code:    174
--------------------------------------------------------------------------
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