<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div id="yui_3_16_0_1_1454253132236_6306"><span></span></div><div id="yui_3_16_0_1_1454253132236_6307"><div id="yui_3_16_0_1_1454253132236_6423">Dear all</div><div dir="ltr" id="yui_3_16_0_1_1454253132236_6424">I am facing some strange problem about all versions from 5.0 to 5.3.0 of Quantum Espresso. I serached archievs at pwscf forum but could not solve this problem.<br></div><div dir="ltr" id="yui_3_16_0_1_1454253132236_6448">I am using Fedora GNU Fortran (GCC) 4.8.3 20140911 (Red Hat 4.8.3-7).This error also appears for parallel and serial executions.<br class="" id="yui_3_16_0_1_1454253132236_6468">The error is </div><div id="yui_3_16_0_1_1454253132236_6557" dir="ltr"><br></div><div id="yui_3_16_0_1_1454253132236_6555" dir="ltr"> iteration # 1 ecut= 30.00 Ry beta=0.30<br class="" id="yui_3_16_0_1_1454253132236_6500"> Davidson diagonalization with overlap<br class="" id="yui_3_16_0_1_1454253132236_6502"> ethr = 1.00E-02, avg # of iterations = 3.3<br class="" id="yui_3_16_0_1_1454253132236_6504"><br class="" id="yui_3_16_0_1_1454253132236_6506">Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br class="" id="yui_3_16_0_1_1454253132236_6508"><br class="" id="yui_3_16_0_1_1454253132236_6510">Backtrace for this error:<br class="" id="yui_3_16_0_1_1454253132236_6512">#0 0x411ECDD3<br class="" id="yui_3_16_0_1_1454253132236_6514">#1 0x411ED498<br class="" id="yui_3_16_0_1_1454253132236_6516">#2 0x400003FF<br class="" id="yui_3_16_0_1_1454253132236_6518">#3 0x410C39A9<br class="" id="yui_3_16_0_1_1454253132236_6520">#4 0x4101A844<br class="" id="yui_3_16_0_1_1454253132236_6522">#5 0x4101A964<br class="" id="yui_3_16_0_1_1454253132236_6524">#6 0x41018163<br class="" id="yui_3_16_0_1_1454253132236_6526">#7 0x4101D7CA<br class="" id="yui_3_16_0_1_1454253132236_6528">#8 0x4101D283<br class="" id="yui_3_16_0_1_1454253132236_6530">#9 0x4101D7CA<br class="" id="yui_3_16_0_1_1454253132236_6532">#10 0x4101D283<br class="" id="yui_3_16_0_1_1454253132236_6534">#11 0x410BDCBB<br class="" id="yui_3_16_0_1_1454253132236_6536">#12 0x823ED22 in __fft_scalar_MOD_cfft3d at fft_scalar.f90:1280<br class="" id="yui_3_16_0_1_1454253132236_6538">#13 0x823CA91 in fwfft_x_ at fft_interfaces.f90:222<br class="" id="yui_3_16_0_1_1454253132236_6540">#14 0x81E5CE3 in interpolate_ at interpolate.f90:75<br class="" id="yui_3_16_0_1_1454253132236_6542">#15 0x815372B in sum_band_ at sum_band.f90:142<br class="" id="yui_3_16_0_1_1454253132236_6544">#16 0x8088D55 in electrons_scf_ at electrons.f90:486<br class="" id="yui_3_16_0_1_1454253132236_6546">#17 0x808E586 in electrons_ at electrons.f90:132<br class="" id="yui_3_16_0_1_1454253132236_6548">#18 0x804D804 in run_pwscf_ at run_pwscf.f90:90<br class="" id="yui_3_16_0_1_1454253132236_6550">#19 0x804D537 in pwscf at pwscf.f90:30<br class="" id="yui_3_16_0_1_1454253132236_6552">#20 0x48ED8962<br class="" id="yui_3_16_0_1_1454253132236_6554"><font size="3"><b><br></b></font></div><div id="yui_3_16_0_1_1454253132236_6425"><font id="yui_3_16_0_1_1454253132236_6843" size="3"><b id="yui_3_16_0_1_1454253132236_6842">I perform calculations for different lattice constants from 10.1170 to 11.7170 with difference of 0.1 ( i.e 10.2170 10.3170 10.4170 10.5170 10.6170 10.7170...and so on). Above error appear for 10.5170, 106170, 10.8170, and upto 11.2170 ) the rest values executes without any error.</b></font></div><div id="yui_3_16_0_1_1454253132236_6747"> The input file is <br></div><div id="yui_3_16_0_1_1454253132236_6841"><br></div><div id="yui_3_16_0_1_1454253132236_6918" dir="ltr"> &CONTROL<br class="" id="yui_3_16_0_1_1454253132236_6863"> calculation='scf',<br class="" id="yui_3_16_0_1_1454253132236_6865"> prefix ='VSe'<br class="" id="yui_3_16_0_1_1454253132236_6867"> tstress=.t.,tprnfor=.t.,<br class="" id="yui_3_16_0_1_1454253132236_6869"> outdir='/home/zafar/Pwscf/scratch',<br class="" id="yui_3_16_0_1_1454253132236_6871"> pseudo_dir='/home/zafar/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS'<br class="" id="yui_3_16_0_1_1454253132236_6873"> verbosity='high'<br class="" id="yui_3_16_0_1_1454253132236_6875">/<br class="" id="yui_3_16_0_1_1454253132236_6877">&SYSTEM<br class="" id="yui_3_16_0_1_1454253132236_6879"> ibrav= 2 ,<br class="" id="yui_3_16_0_1_1454253132236_6881"> celldm(1)= 10.5170,<br class="" id="yui_3_16_0_1_1454253132236_6883"> nat= 2, ntyp= 2,<br class="" id="yui_3_16_0_1_1454253132236_6885"> ecutwfc=30.0, <br class="" id="yui_3_16_0_1_1454253132236_6887"> ecutrho = 200.0 <br class="" id="yui_3_16_0_1_1454253132236_6889">/<br class="" id="yui_3_16_0_1_1454253132236_6891">&ELECTRONS<br class="" id="yui_3_16_0_1_1454253132236_6893"> mixing_mode = 'plain' <br class="" id="yui_3_16_0_1_1454253132236_6895"> diagonalization='david'<br class="" id="yui_3_16_0_1_1454253132236_6897"> mixing_beta = 0.3<br class="" id="yui_3_16_0_1_1454253132236_6899"> conv_thr = 1.0d-8 <br class="" id="yui_3_16_0_1_1454253132236_6901">/<br class="" id="yui_3_16_0_1_1454253132236_6903">ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1454253132236_6905"> Zn 65.409 Zn.pbe-nc.UPF<br class="" id="yui_3_16_0_1_1454253132236_6907"> Se 78.960 Se.pbe-n-nc.UPF <br class="" id="yui_3_16_0_1_1454253132236_6909">ATOMIC_POSITIONS crystal<br class="" id="yui_3_16_0_1_1454253132236_6911"> Zn 0.000 0.000 0.000 <br class="" id="yui_3_16_0_1_1454253132236_6913"> Se 0.250 0.250 0.250<br class="" id="yui_3_16_0_1_1454253132236_6915">K_POINTS {automatic}<br class="" id="yui_3_16_0_1_1454253132236_6917">9 9 9 0 0 0 <br></div><div id="yui_3_16_0_1_1454253132236_6748"><br></div><div id="yui_3_16_0_1_1454253132236_6750">Hope that some one will help me..</div><div><br> </div></div><div id="yui_3_16_0_1_1454253132236_6308" class="signature">Muhammad Zafar <br>PhD Scholar <br>Department of Physics <br>The Islamia University of Bahawalpur,Pakistan</div></div></body></html>