<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="">init_igk was indeed missing from PW/src/read_file.f90<div class="">After applying the patch you supplied, all calculations are now working.</div><div class=""><br class=""></div><div class="">Thank you for your help.</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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<br class=""><div><blockquote type="cite" class=""><div class="">On Jun 21, 2016, at 8:15 AM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">It works with the development version of QE. Try this:<br class="">$ grep init_igk PW/src/read_file.f90<br class="">If nothing is found, try to apply the attached patch<br class=""><br class="">Paolo<br class=""><br class="">On Mon, Jun 20, 2016 at 9:19 PM, Sean A. Fischer, Contractor<br class=""><<a href="mailto:sean.fischer.ctr@nrl.navy.mil" class="">sean.fischer.ctr@nrl.navy.mil</a>> wrote:<br class=""><blockquote type="cite" class="">That is the code around line 68 in PW/src/gen_us_dj.f90<br class="">From my run, iig had a value of 1110073208 for ig and ik equal to 1.<br class="">So it appears igk_k may not be getting properly initialized.<br class=""><br class="">---<br class="">Sean A. Fischer, PhD<br class="">Contractor, Code 6189<br class="">Theoretical Chemistry Section<br class="">Naval Research Laboratory<br class="">Office: (202) 404-0582<br class=""><br class="">On Jun 20, 2016, at 2:38 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:<br class=""><br class="">Uhm ... Does PW/src/gen_us_dj.f90 around line 68 look like this?<br class=""> do ig = 1, npw<br class=""> iig = igk_k(ig,ik)<br class=""> gk (1,ig) = xk (1, ik) + g(1, iig)<br class="">If so, print the value of "iig". Does it look suspicious?<br class=""><br class="">Paolo<br class=""><br class="">On Mon, Jun 20, 2016 at 7:25 PM, Sean A. Fischer, Contractor<br class=""><<a href="mailto:sean.fischer.ctr@nrl.navy.mil" class="">sean.fischer.ctr@nrl.navy.mil</a>> wrote:<br class=""><br class="">Dear all,<br class=""><br class="">I have not been successful in getting the NMR benzene example with USPPs to<br class="">run. The NCPP version runs without issue, and the SCF portion of the USPP<br class="">version also runs without issue. The GIPAW calculation always crashes and<br class="">reports an invalid memory reference:<br class=""><br class="">Backtrace for this error:<br class="">#0 0x2B8DCFF10467<br class="">#1 0x2B8DCFF10AAE<br class="">#2 0x2B8DD0BBE64F<br class="">#3 0x47ACD0 in gen_us_dj_ at gen_us_dj.f90:68<br class="">#4 0x42BFC0 in paramagnetic_correction_aug_ at nmr_routines.f90:323<br class="">#5 0x41A58E in suscept_crystal_inner_qzero at suscept_crystal.f90:470<br class="">#6 0x4030D7 in gipaw_main at gipaw_main.f90:157<br class=""><br class="">I am working with QE v5.4.0 and the latest svn version of GIPAW (checked out<br class="">June 20, 2016), and the error even occurs when I build a serial version with<br class="">all QE-internal libraries (FFT, blas, lapack). My compiler is gfortran<br class="">v4.8.5. I unfortunately don’t have access to a different compiler right now<br class="">to check if the error is compiler dependent. Any assistance on this problem<br class="">would be greatly appreciated.<br class=""><br class="">Best,<br class="">Sean<br class="">---<br class="">Sean A. Fischer, PhD<br class="">Contractor, Code 6189<br class="">Theoretical Chemistry Section<br class="">Naval Research Laboratory<br class="">Office: (202) 404-0582<br class=""><br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""><br class=""><br class=""><br class=""><br class="">--<br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class="">Pw_forum@pwscf.org<br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""><br class=""><br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class="">Pw_forum@pwscf.org<br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></blockquote><br class=""><br class=""><br class="">-- <br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><span id="cid:B9893F1C-7AC6-444F-AC7D-91E61B5CF07F"><diffs></span>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></div></blockquote></div><br class=""></div></body></html>