[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 details in attachment. So, what does it happen??
[image: QQ截图20210608151134.jpg]
Regards,
Ning

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210608/8c23f3e5/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: QQ??20210608151134.jpg
Type: image/jpeg
Size: 92364 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210608/8c23f3e5/attachment.jpg>