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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