[CP2K-user] The SCF run not converged??

[nin...@gmail.com]

Dear everyone,

Recently, I am running the MD of 1ZnF+ + 57H2O at Quickstep level. The 
process work very well when I set the system temperature at 300K. However, 
when I set the temperature to 350K, the output files always show the SCF 
run not converged with many values of NaN (see fig below) after ~120 MD 
steps. Please see the input file in attachment. So, what does it happen??
[image: QQ截图20210608151134.jpg]
Regards,
Ning
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