I am a new CP2K’s user and recently started
to CP2K for calculating a periodic system, like alloy slab. I need to run a
geometry optimization, (before this opt step , I had tried use same structure
without vacuum ,it can be converged )but when I added vacuum slab to run, it
couldn’t to converge .I have ask some people to get some solution for this
problem, someone told me to use SURFACE_DIPOLE_CORRECTION parameter in the
&DFT keyword ,decline ALPHA 0.4 to 0.3 ,and add BETA 0.5 in the &MIXING
keyword. Unfortunately, it also couldn’t get converged.
Now I don’t
know how to fix this problem ,to be a toddler ,I hope some expert can tell me what
I should do or learn . I will be very glad for any
response.
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