[CP2K-user] [CP2K:16813] SCF didn't cocnverge

ce fu flancli97 at gmail.com
Wed Apr 6 10:26:43 UTC 2022

Dear CP2K All,

      Recently, I used CP2K to calculating a alloy structure. I had 
download a .cif file from materials project, and then to added a CO 
molecule, it couldn’t to converge. I have tried to decrease ALPHA value 
from 0.4 to 0.05 and increase cutoff value, unfortunately, that seem dose 
not work.

       So, I need some help to fix this problem ,to be a toddler ,I hope 
some expert can tell me what should I do or learn . I will be very glad for 
any response.


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