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
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
wrote:
> That is the code around line 68 in
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:
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