init_igk was indeed missing from PW/src/read_file.f90 After applying the patch you supplied, all calculations are now working.
Thank you for your help. Best, Sean --- Sean A. Fischer, PhD Contractor, Code 6189 Theoretical Chemistry Section Naval Research Laboratory Office: (202) 404-0582 > On Jun 21, 2016, at 8:15 AM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > > It works with the development version of QE. Try this: > $ grep init_igk PW/src/read_file.f90 > If nothing is found, try to apply the attached patch > > Paolo > > On Mon, Jun 20, 2016 at 9:19 PM, Sean A. Fischer, Contractor > <sean.fischer....@nrl.navy.mil> wrote: >> That is the code around line 68 in PW/src/gen_us_dj.f90 >> From my run, iig had a value of 1110073208 for ig and ik equal to 1. >> So it appears igk_k may not be getting properly initialized. >> >> --- >> Sean A. Fischer, PhD >> Contractor, Code 6189 >> Theoretical Chemistry Section >> Naval Research Laboratory >> Office: (202) 404-0582 >> >> On Jun 20, 2016, at 2:38 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: >> >> Uhm ... Does PW/src/gen_us_dj.f90 around line 68 look like this? >> do ig = 1, npw >> iig = igk_k(ig,ik) >> gk (1,ig) = xk (1, ik) + g(1, iig) >> If so, print the value of "iig". Does it look suspicious? >> >> Paolo >> >> On Mon, Jun 20, 2016 at 7:25 PM, Sean A. Fischer, Contractor >> <sean.fischer....@nrl.navy.mil> wrote: >> >> Dear all, >> >> 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: >> >> Backtrace for this error: >> #0 0x2B8DCFF10467 >> #1 0x2B8DCFF10AAE >> #2 0x2B8DD0BBE64F >> #3 0x47ACD0 in gen_us_dj_ at gen_us_dj.f90:68 >> #4 0x42BFC0 in paramagnetic_correction_aug_ at nmr_routines.f90:323 >> #5 0x41A58E in suscept_crystal_inner_qzero at suscept_crystal.f90:470 >> #6 0x4030D7 in gipaw_main at gipaw_main.f90:157 >> >> 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. >> >> Best, >> Sean >> --- >> Sean A. Fischer, PhD >> Contractor, Code 6189 >> Theoretical Chemistry Section >> Naval Research Laboratory >> Office: (202) 404-0582 >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > <diffs>_______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
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