[CP2K-user] Very slow convergence of LiCl-KCl-UCl3 molten mixture

Abdullah Bin Faheem abdullahb... at gmail.com
Tue Mar 10 08:58:14 UTC 2020


Hello everyone,

I intend to run AIMD simulations of molten LiCl-KCl-UCl3 (Uranium 
parameters from doi:10.1088/0031-8949/90/9/094014) mixtures at 1096 K (110 
Li+, 78 K+, 6 U+3, and 206 Cl-). I generated the initial coordinate file 
from classical MD.
Nevertheless, in the first time step, it fails to converge even after 200 
cycles. I have attached the input files. Any comments would be greatly 
appreciated for possible improvements/fixes.

Thank you for your time.

Best Regards,
Abdullah Bin Faheem
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