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<div class="" style="word-wrap:break-word; line-break:after-white-space">Dear All,
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<div class="">I am new to PWCOND calculations and I created my input files following the provided examples.</div>
<div class="">I am trying to do conductance calculation for Metal-conductor-metal system. I am running into SIGSEGV error.</div>
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<div class="">Things I tried:</div>
<div class="">- running in serial vs parallel and on larger memory machines (16 cpus with 128 gb memory).</div>
<div class="">- changing ikind in the pwcond.in input from 1 to 2 as my right and left lead are same material.</div>
<div class="">- setting ikind =2, and bdr = 40 in the input to pwcond.x (40 is my system size in the z-direction)</div>
<div class="">- setting ikind=2 and bdl =10 and bds = 30 in the pwcond.x input file. In this case, program does not crash but returns NAN as non-zero value of transmittance.</div>
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<div class="">My scf.in, pwcond.in, scf.out and pwcond.out files are attached. The program (pwcond.x) dies with the following error:</div>
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<span class="" style="">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span></div>
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<span class="" style="">Image PC Routine Line Source </span></div>
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<span class="" style="">pwcond.x 0000000000BA019D Unknown Unknown Unknown</span></div>
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<span class="" style="">libpthread-2.17.s 00007F841B50D6D0 Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F4595 Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F42D4 Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F5F16 Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F6215 Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F6137 Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F60EF Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F918F Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2F8F3D Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2ED4A3 Unknown Unknown Unknown</span></div>
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<span class="" style="">libiomp5.so 00007F841A2EFD9E Unknown Unknown Unknown</span></div>
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<span class="" style="">pwcond.x 0000000000BE1FAA Unknown Unknown Unknown</span></div>
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<span class="" style="">pwcond.x 0000000000418405 compbs_ 439 compbs.f90</span></div>
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<span class="" style="">pwcond.x 0000000000425A75 do_cond_ 520 do_cond.f90</span></div>
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<span class="" style="">pwcond.x 000000000042096F MAIN__ 22 condmain.f90</span></div>
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<span class="" style="">pwcond.x 000000000040E2EE Unknown Unknown Unknown</span></div>
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<span class="" style="">libc-2.17.so 00007F841B153445 __libc_start_main Unknown Unknown</span></div>
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<span class="" style="">pwcond.x 000000000040E1E9 Unknown Unknown Unknown</span></div>
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<span class="" style="">Thank You,</span></div>
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<span class="" style="">Ankit Jain</span></div>
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<span class="" style="">Postdoctroal Scholar,</span></div>
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<span class="" style="">DTU Physics,</span></div>
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<span class="" style="">Denmark.</span></div>
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