[Pw_forum] Invalid memory reference with GIPAW and USPPs

[Paolo Giannozzi]

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.ctr at 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.giannozzi at 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.ctr at 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
>
>
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>
>
> --
> 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
>
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-- 
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
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