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

[menggang meng]

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!

Regards,

Gang Meng
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210714/c5ac9e23/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: adiabatic.inp
Type: chemical/x-gamess-input
Size: 2853 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210714/c5ac9e23/attachment.inp>