[CP2K-user] [CP2K:19564] A problem on the optimization of q14 basis set for Sn

[Jürg Hutter]

Hi

looks good to me.
If you are not sure, you can restart the optimization after changing the
exponents or restarting from a complete different starting point.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Xu Wang <wangxusyly at gmail.com>
Sent: Thursday, November 23, 2023 10:56 AM
To: cp2k
Subject: [CP2K:19551] A problem on the optimization of q14 basis set for Sn

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
[Sn.png]

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

The convergence from the output file
[C.png]


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