[CP2K-user] [CP2K:16397] Wrong Cell Parameters When Optimizing BaTiO3 Unit Cell

[毛瑞麟]

Dear CP2K Users:
        I faced some problems while optimizing Tetragona BaTiO3 unit cell.  
I use direct cell optimization method, with Cohen-Wu Exchange correlation 
functionals.  As described in literature, Cohen-Wu functional is the best 
functional which can be used in ferroelctric systems. However, the cell 
parameters after optimization EXTREMELY (a=b=4.30 angstroms, c=5.59 
angstroms) diverge from  cell parameters measured by experiments (a=b=3.99 
angstroms, c=4.04 angstroms). All electron steps converge normally. 
        I also tried normal PBE functional and PBEsol functional, the cell 
parameters seemed far away from what is normal. 
        So can anyone tell me what's wrong with my codes or how can I 
modify my code?
Best regards

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