[QE-users] [GGA PBE error]

[박기명]

Dear users

I tried to vc-relax the CsSnCl3 monoclinic structure using GGA PBE pseudo potential, and I got an error of about 8.5% in the b-axis.
If I use the grimme-D3 method, the error will be reduced to 2~3%. Is it possible to get an error of 8.5% with GGA PBE error alone?
Moreover, I understand that CsSnCl3 is not a strong van der Waals material.

Calculated lattice parameters
a=5.824, b=8.062, c=17.268, β=108.123°

Experimental lattice parameters
a=5.748, b=7.425, c=16.790, β=106.787°

Calculated lattice parameters with D3(BJ)
a=5.701, b=7.608, c=16.631, β=107.49°

Sincerely,
Gimyung Park
Yonsei University

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