BLYP Geometry Optimization Problem for CO2-H2O dimer

[Hang Xiao]

Hi, guys,

When I examine the result of a simple geo_opt job with BLYP functional, I 
find a weird problem that the result is not even symmetrical when it should 
be. 

The system is a CO2-H2O dimer in a 15*15*15 Angstrom periodic box, which is 
a very simple one. I don't know why the result can be so obviously 
erroneous. After some tests, I find that using PBE instead of BLYP can 
solve the problem. Also, set CENTER_COORDINATES as true can also do the 
trick. 

So the problem is with BLYP functional, I couldn't get reasonable result 
out of this pretty simple system. The input file and trajectory file 
obtained with CP2K 2.6 are in attachment. 

Any suggestions are welcome. Thank you.

Best,

Hang
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