[CP2K-user] Pseudopotential Optimization for Minniesota Functionals

jt Yang jtyan... at gmail.com
Mon May 18 17:02:37 UTC 2020

Hi CP2K community,

I want to use M06 functional in cp2k, and encounter with PP Opt problem 
like others, 

1. I checked several posts, there are many parameters one can set and 
little explanation, so I'm not sure if the input file is proper for my aim.

1-1. if I change Ti to H, C, N, O, is there some parameters special should 
I change?

1-2. some parameters: "WEIGHT*" "MAX_ANGULAR_MOMENTUM", how they effect the 

1-3. I may use other Minniesota functionals in future, so please let me 
know if something about PP Opt should change in M06-2X or M06-L.

2. Some posts say testing the result is important, then what kind of test 
should I do? How do I know the PP is good or bad? 

2-1. If the result is bad, what should I do, which parameters should reset?

here is my input file, just change the functional of Hutter's version.

Best wishes,
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