[CP2K-user] Unreasonable CELL_OPT result obtained for TiO2

[Yike Huang]

Hello, cp2k developers and users,

I try to optimize primitive cell of rutile TiO2 by running CELL_OPT 
calculation at PBE+U(presently set to 0 eV)/DZVP level, but I find cell 
parameters deviate from experimental values quite quickly during 
calculation.
I have tried changing STRESS_TENSOR to both NUMERICAL and ANALYTICAL but it 
does not help, I also think it may be not the reason why I get this kind of 
strange result.
I attach my input script and CIF file below, are there any parameters in 
input script I forget?
In addition, anatase TiO2 CELL_OPT task also has such problem, but I 
remember that primitive cell of Co3O4 can be successfully optimized.

Thanks in advance.

Yike Huang
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