Non-convergence of iterative solution of linear equations ("lkain: not converged")

Clicked A Few Times	2:33:17 AM PDT - Mon, Apr 11th 2016 Hi everyone, I am trying to perform an NMR shielding calculation but have encountered a non-convergence in the linear equation solver. There seems to be little documentation of options to improve convergence, nor has anyone really encountered this before in the previous threads. Can anyone offer any advice as to what parameters can be tuned? As nothing stands out in the source code. (I can send my input to anyone if interested, but it is massive so I've avoided listing it here. I'm testing the NMR shielding for molecular vs qm/mm embedded systems, of different sizes, and so there are alot of lines in the input file from all the point charges) Thanks in advance, Andy

Forum Regular	10:17:01 AM PDT - Mon, Apr 11th 2016 Hi Andy, Can you send me all your input files ? Send it directly to niri.govind@pnnl.gov Thanks. Best, -Niri

Clicked A Few Times	3:54:06 AM PDT - Wed, May 11th 2016 Any progress on this? Many thanks, Andy

Clicked A Few Times	2:55:25 AM PDT - Thu, Jun 16th 2016 For anyone else who comes across this thread, one of the developer's has succesffuly re-run my specific case with the most recent version of NWChem (6.6), where as I was running 6.5. I'm just recompiling the development version to ensure the problem is not build specific, after which I'll confirm that the problem is resolved. Andy

Clicked A Few Times	11:33:03 AM PDT - Sun, Jun 26th 2016

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