<div dir="ltr"><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">Dear colleagues,</div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">I tried to run each of the examples contained in the XSpectra module of QE 6.2.1, but on each occasion, got the error message as below. The same error messages were obtained for the examples on SiO2 and diamond, as contained in the XSpectra examples folder. Clearly, the plane-wave calculation completed without any hitch, but the xspectra did not. I have used gfortran for the compilation on my MacOS (MacOS Sierra).</div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">I should emphasize that exactly same problems occurs with previous versions of the code.</div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">----------------------------<br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"># x-ray absorption spectrum calculation<br></div># dipolar part<br>#<br> running xspectra.x ...<br>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br><span style="background-color:rgb(255,255,0)"><br> running pw.x for NiO ... done</span><br>#<br># xanes calculations<br># cutting occupied states <br>#<br># x-ray absorption spectrum calculation<br># dipolar part<br>#<br> running xspectra.x ...<br>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br><br>Backtrace for this error:<br>#0 0x109c57e26<br>#1 0x109c575ec<br>#2 0x7fffbc229b39<br>#3 0x7fffa34239e2<br>#4 0x108b218ec<br>#5 0x108b05fff<br>#6 0x108f892fe<br>./run_example_NiO: line 202: 17322 Segmentation fault: 11 $X_COMMAND < <a href="http://NiO.xspectra_dip.in">NiO.xspectra_dip.in</a> > NiO.xspectra_dip.out<br>Error condition encountered during test: exit status = 139<br>Aborting<br><br>-------------<br><br><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)" class="gmail_default">Furthermore, I compiled same version of the code using intel compiler. However, I got the following error messages, as below. In this case, even the pw.x could not be executed. <br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)" class="gmail_default"><br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)" class="gmail_default">Your advice will be highly appreciated.</div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)" class="gmail_default"><br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)" class="gmail_default">Thank you.<br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)" class="gmail_default"><br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)" class="gmail_default">###########################################<br># NiO #<br># Calculation of K-edge XAS without #<br># a core-hole in the final state #<br># #<br># The parameters of this run are not #<br># converged. To obtain converged #<br># parameters see : #<br># C. Gougoussis, M.Calandra, A. Seitsonen,#<br># Ch. Brouder, A. Shukla, F. Mauri #<br># Phys. Rev. B 79, 045118 (2009) #<br>###########################################<br> cleaning /Users/araji/__comp_codes/quantum_Espresso/qe_6.2.1/qe-6.2.1_ifort/qe-6.2.1/XSpectra/examples/results/tmp... done<br> extracting core wavefunction from pseudo... done<br>#<br># self-consistent calculation for NiO.<br># Hubbard U is enabled<br>#<br><span style="background-color:rgb(255,255,0)"> running pw.x for NiO ...dyld: Library not loaded: @rpath/libmkl_intel_lp64.dylib</span><br> Referenced from: /Users/araji/__comp_codes/quantum_Espresso/qe_6.2.1/qe-6.2.1_ifort/qe-6.2.1/XSpectra/examples/../../bin//pw.x<br> Reason: image not found<br>./run_example_NiO: line 158: 37529 Abort trap: 6 $PW_COMMAND < <a href="http://NiO.scf.in">NiO.scf.in</a> > NiO.scf.out<br>Error condition encountered during test: exit status = 134<br>Aborting</div><br><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">
<p><span style="background-color:rgb(255,255,255)"><span style="color:rgb(153,0,0)"><font face="arial narrow, sans-serif">---------<br></font></span></span></p><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Abdulrafiu Tunde RAJI,<br>University of South Africa (UNISA),<br></font></b></div><div><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Mucklenuek,<br></font></b></div><div dir="ltr"><div><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Pretoria 0003,<br>South Africa.<br>Tel: +27-12-429-4201</font><br><font face="times new roman, serif">------------<br><br></font></b></div></div></div></div></div></div></div></div></div>
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