[CP2K-user] [CP2K:17389] NMR fails for ice

Ronald Cohen recohen3 at gmail.com
Tue Jul 26 19:44:47 UTC 2022

Since I was having problems getting rational results with NMR for my large 
system which has a non-orthogonal cell, and all the nmr regtests pass but 
have orthogonal cells, I tried ice 1h which is hexagonal. For ice I cannot 
even get the linear response to converge. It starts converging and then 
blows up. This could be a separate problem from what I have with getting 
large values **** for the NMR shifts, or could be related. But being a 
small system is maybe easier to diagnose. I don't see what I can change 
other than the preconditioner and the gap, which I played with, or the 
basis which I did not. Any help is appreciated. Anyway this runs fast. 
Please see attached.


Ron Cohen

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