[CP2K-user] NO+Au(111) system SCF not converged

menggang meng gang... at gmail.com
Wed Jul 14 08:52:40 UTC 2021

Hi everyone,

  I have been trying to do ENERGY calculation for NO+Au(111) system. If I 
don’t set BS section, the calculation can converge. But the calculated spin 
moment is 0, which is unreasonable. So I open BS section, I can get right 
spin moment, but SCF doesn’t converged. As a metallic system, I use 
diagonalization as convergence algorithm. I tried several mixing methods, I 
found the KERKER_MIXING is a relatively better choice. But, the convergence 
of this calculation also cannot reach the desired value (1.0E-6), and only 
~1E-4 can be reached. I tried to change the value of ALPHA (from 0.2 to 
0.005), but it also doesn’t work. The SCF cycle never converges. Any help 
would be very appreciated. Thanks!


Gang Meng
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