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.
Andy
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Hi
ALPHA is the mixing fraction of the new density with the old one from the previous iteration step, i.e. ALPHA=0.2 will mix 20% of the new with 80% of the old density.
You may try values between 600K and 2000K as ELECTRONIC_TEMPERATURE.
Matthias
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