<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I have not been successful in getting the NMR benzene example with USPPs to run. The NCPP version runs without issue, and the SCF portion of the USPP version also runs without issue. The GIPAW calculation always crashes and reports an invalid memory reference: </div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Backtrace for this error:</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#0 0x2B8DCFF10467</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#1 0x2B8DCFF10AAE</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#2 0x2B8DD0BBE64F</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#3 0x47ACD0 in gen_us_dj_ at gen_us_dj.f90:68</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#4 0x42BFC0 in paramagnetic_correction_aug_ at nmr_routines.f90:323</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#5 0x41A58E in suscept_crystal_inner_qzero at suscept_crystal.f90:470</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#6 0x4030D7 in gipaw_main at gipaw_main.f90:157</span></div></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class="">I am working with QE v5.4.0 and the latest svn version of GIPAW (checked out June 20, 2016), and the error even occurs when I build a serial version with all QE-internal libraries (FFT, blas, lapack). My compiler is gfortran v4.8.5. I unfortunately don’t have access to a different compiler right now to check if the error is compiler dependent. Any assistance on this problem would be greatly appreciated.</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Sean<br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">---</div><div class="">Sean A. Fischer, PhD</div><div class="">Contractor, Code 6189 </div><div class="">Theoretical Chemistry Section</div><div class="">Naval Research Laboratory</div><div class="">Office: (202) 404-0582</div></div>
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