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

[Thomas Kühne]

Try to use at least a 4x4x4 k-point mesh. 

Best, 
Thomas Kühne

> Am 21.12.2021 um 16:46 schrieb 毛瑞麟 <ruilinmao119 at gmail.com>:
> 
> 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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> <0.out><1.inp><3-1.cell>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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