Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE

[Janson Shi]

Dear sir,

Something is wrong when I run cp2k to calculate the TDDFT as shown in the picture, and the corresponding files have been attached. Please give me some instructions to solve this. Many thanks for the contributions to CP2K and your help all the way.

Best regards,

Janson Shi

[Frederick Stein]

Dear Janson,

CP2K does not provide analytical 2nd derivatives for all of its self-implemented functionals. This is especially true with the ADMM exchange correction. You have two options:

1. Add the keyword 2ND_DERIV_ANALYTICAL .FALSE. within the XC section (turn off analytical 2nd derivatives). Then, the ADMM exchange correction resembles the HF section as closely as possible.

2. Set the value of the keyword EXCH_CORRECTION_FUNC to PBEX, PBEX_LIBXC, BECKE88X_LIBXC, OPTX_LIBXC or LDA_X_LIBXC to switch to different exchange correction functionals. For these corrections, we have 2nd derivatives available but we have never really tested the quality of different ADMM corrections with different hybrid functionals, but PBEX/PBEX_LIBXC should provide decent results.

HTH

Frederick

[Augustin Bussy]

Hi Janson,

I believe this error message comes from the ADMM exchange correction functional, which does not have the second derivative (xc kernel) implemented in this version of CP2K. The simplest fix for this should be to add the "2ND_DERIV_ANALYTICAL .FALSE." keyword to the XC section. This way, the second functional dericatives are calculated numerically. Performance should barely change.

Best,

Augustin

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From: 'Janson Shi' via cp2k <cp...@googlegroups.com>
Sent: Friday, February 24, 2023 10:23 AM
To: cp2k <cp...@googlegroups.com>
Subject: [CP2K:18484] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE

 

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[Janson Shi]

Dear sir,

I have taken the first option and It works fine for  PBEX setting instead of  PBEX_LIBXC. Many thanks for your help.

Janson

[Janson Shi]

Dear sir,

The solution works fine after your suggestion.

Many thanks for your kind help.

Janson