[CP2K-user] [CP2K:19551] A problem on the optimization of q14 basis set for Sn

[Xu Wang]

Dear CP2K users,
  I am trying to optimize the q14 basis set for Sn. I have (1) generated 
the uc-bas-q14 reference basis set from corresponding input file and the 
GTH-PBE-q14 pseudopotential for Sn (both from Prof. Hutter’s GitHub);
(2) run the test molecules (i.e., SnF3-ref.inp, SnH4-ref.inp, SnO-ref.inp, 
and SnO2-ref.inp; all from Prof. Hutter’s GitHub) using the uc-bas-q14 
reference basis set and the GTH-PBE-q14 pseudopotential;
(3) run opt-dzvp.inp to optimize the parameters (using the 
DZVP-MOLOPT-PBE-GTH-q13 basis set for In from the BASIS_MOLOPT_UZH file as 
the starting point).

The optimization ran for 16600 step with a convergence. However, some 
values (including the first value) of the Gaussian exponent in the 
DZVP-MOLOPT-PBE-GTH-q13 basis set for Sn are smaller than those in the 
DZVP-MOLOPT-PBE-GTH-q13 basis set for In, which seems incorrect. Could you 
please kindly provide some suggestions? Thanks in advance!

Sincerely,
Xu

*Optimization result:* Sn DZVP-MOLOPT-PBE-GTH-q14 basis set
[image: Sn.png]

*From the BASIS_MOLOPT_UZH file:* In DZVP-MOLOPT-PBE-GTH-q13 basis set
 [image: In.png]

*The convergence from the output file*
[image: C.png]

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