[CPMD-list] Geometry optimization!

[Du Aijun]

Dear all,

I perform a geometry optimization of Si(001) slab with 4 layers(9 atoms per 
layer)using LBFGS. I set the orbital and geometry convergence 1.E-5 and 
5.E-5, respectively. The wavefunction convergence is okay, but the GNMAX 
sometimes still becomes a little bigger when 21 geometry steps passed. Is 
it normal? Any tricks to improve the geometry convergence? Any comments 
will be highly appreciated!

With regards,
A.J.Du

 




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