<div dir="ltr"><div><div>Please replace line 820 in PP/src/pw_export.f90:<span class="gmail-im"><br> CALL init_us_2(npw, igk_k(1,ik-iks-1), xk(1, ik), vkb)<br></span>with:<br> CALL init_us_2(npw, igk_k(1,ik-iks+1), xk(1, ik), vkb)<br></div>I am not sure it will work, but I am sure it cannot work the way it is<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Dec 6, 2016 at 3:18 PM, Jun Jiang <span dir="ltr"><<a href="mailto:jiangjun413@gmail.com" target="_blank">jiangjun413@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_quote"><div dir="ltr">Dear all,<div><br></div><div>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." </div><div><br></div><div>The 5.4.0 version can give the right S|psi> and |psi>, which are the same due to the NORM conserve pseudo potential.</div><div><br></div><div>The export input file:</div><div><div>&inputpp</div><div> prefix = 'silicon',</div><div> outdir = './tmp/',</div><div> pseudo_dir = '/pseudo/',</div><div> psfile(1) = 'Si.pz-vbc.UPF'</div><div> single_file = .FALSE.</div><div> ascii = .TRUE.</div><div> uspp_spsi = .TRUE.<br></div><div>/</div></div><div><br></div><div>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.</div><div>It seems the fault is related to the line "CALL init_us_2(npw, igk_k(1,ik-iks-1), xk(1, ik), vkb)"</div><div>I don't quite understand the detail of the subroutines, so I can't figure it out.</div><div>Would you help me to solve this problem ?</div><div><br></div><div>Thanks,</div><div>Jun Jiang</div><div><br></div><div><br></div><div>PS: Error log</div><div>.......</div><div><div> Writing header</div><div> Writing dimensions</div><div> Writing grids for wfc</div><div> Writing cell</div><div> Writing atoms</div><div> Writing symmetry operations</div><div> Writing k-mesh</div><div> Writing other parameters</div><div> Writing main grid</div><div> Writing grids for wfc</div><div> Writing band structure</div><div> Writing Eigenvectors</div><div> Writing band structure</div><div> Writing Eigenvectors</div><div> Writing Eigenvectors_Spsi</div><div> Writing Eigenvectors_Spsi</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div><div>pw_export.x 0000000000A0E1B5 Unknown Unknown Unknown</div><div>pw_export.x 0000000000A0BF77 Unknown Unknown Unknown</div><div>pw_export.x 00000000009B0D34 Unknown Unknown Unknown</div><div>pw_export.x 00000000009B0B46 Unknown Unknown Unknown</div><div>pw_export.x 0000000000939596 Unknown Unknown Unknown</div><div>pw_export.x 0000000000940630 Unknown Unknown Unknown</div><div>libpthread.so.0 0000003AE0E0F7E0 Unknown Unknown Unknown</div><div>pw_export.x 000000000041CCF8 init_us_2_ 68 init_us_2.f90</div><div>pw_export.x 0000000000411F4D pw_export_IP_writ 820 pw_export.f90</div><div>pw_export.x 000000000040CBE9 MAIN__ 341 pw_export.f90</div><div>pw_export.x 000000000040C8DE Unknown Unknown Unknown</div><div>libc.so.6 0000003AE0A1ED1D Unknown Unknown Unknown</div><div>pw_export.x 000000000040C769 Unknown Unknown Unknown</div><div>------------------------------<wbr>-------------------------</div><div>Primary job terminated normally, but 1 process returned</div><div>a non-zero exit code.. Per user-direction, the job has been aborted.</div><div>------------------------------<wbr>-------------------------</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div><div>pw_export.x 0000000000A0E1B5 Unknown Unknown Unknown</div><div>pw_export.x 0000000000A0BF77 Unknown Unknown Unknown</div><div>pw_export.x 00000000009B0D34 Unknown Unknown Unknown</div><div>pw_export.x 00000000009B0B46 Unknown Unknown Unknown</div><div>pw_export.x 0000000000939596 Unknown Unknown Unknown</div><div>pw_export.x 0000000000940630 Unknown Unknown Unknown</div><div><br></div><div>Stack trace terminated abnormally.</div><div>------------------------------<wbr>------------------------------<wbr>--------------</div><div>mpirun detected that one or more processes exited with non-zero status, thus causing</div><div>the job to be terminated. The first process to do so was:</div><div><br></div><div> Process name: [[52142,1],1]</div><div> Exit code: 174</div><div>------------------------------<wbr>------------------------------<wbr>--------------</div>
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