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 <[email protected]> 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 > <[email protected]> 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 >> [email protected] >> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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