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

[Paolo Giannozzi]

Please replace line 820 in PP/src/pw_export.f90:
               CALL init_us_2(npw, igk_k(1,ik-iks-1), xk(1, ik), vkb)
with:
               CALL init_us_2(npw, igk_k(1,ik-iks+1), xk(1, ik), vkb)
I am not sure it will work, but I am sure it cannot work the way it is

Paolo

On Tue, Dec 6, 2016 at 3:18 PM, Jun Jiang <jiangjun413 at gmail.com> wrote:

> 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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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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