[CP2K-user] CDFT line search for maximising the Lagrangian multiples results in negative value

Ivan Clayson i.g.... at gmail.com
Thu Apr 18 08:52:06 UTC 2019


I am currently trying to perform an energy calculation of a separated CuCl2 
dimer where I want to enforce the Cu and Cl to be 2+ and 1-. I've been 
doing this successfully with CDFT with simpler cations like Ca but I'm 
having trouble minimising the energy with respect to the electronic density 
for Cu. When I try, I can minimise my density for my initial STRENGTH value 
with no issues (besides a rather long run-time) but when the calculation 
enters the outer loop to maximise the Lagrangian multiplier, the value 
reduces to a lower absolute value and becomes negative. This results in the 
charge of the Cu deviating wildly from my target and my systems seems to be 
unable to reach my specified value. I've tried using other minimisers for 
this outer loop like DIIS, but I keep coming up with the same problem. Is 
there anyway for me to try and avoid this and allow my calculations to 
finish correctly?
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