[Pw_forum] Invalid memory reference with GIPAW and USPPs

[Sean A. Fischer, Contractor]

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

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