"derivative bigger than 2 not implemented" in TDDFT calculations

李文珂

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Nov 2, 2021, 11:08:31 PM11/2/21

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Dear all,

I used CP2K 6.1 to conduct TDDFT calculations with truncated PBE0 functional based on ADMM method.

However, I got an error "derivative bigger than 2 not implemented" .

* [ABORT] *

* \___/ derivatives bigger than 2 not implemented *

* | *

* O/| *

* /| | *

* / \ xc/xc_xpbe_hole_t_c_lr.F:199 *

*******************************************************************************

I tried the suggestion in other thread, adding the EXCH_CORRECTION_FUNC PBEX, it did not work neither.

The inputfile is attached.

Thank you!

Best regards,

Wenke

TDDFPT-test.sh

hut...@chem.uzh.ch

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Nov 3, 2021, 5:48:39 AM11/3/21

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Hi

the recent versions of CP2K have an improved TDDFT module.
You want to have a look and check the regtest section for
sample inputs.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie E-mail: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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Date: 11/03/2021 04:08AM
Subject: [CP2K:16165] "derivative bigger than 2 not implemented" in TDDFT calculations

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[attachment "TDDFPT-test.sh" removed by Jürg Hutter/at/UZH]

李文珂

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Jun 28, 2022, 4:59:02 AM6/28/22

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Thank you for your timely reply!

I thin the problem is the CP2K can not deal with truncates PBE_HOLE_T_C_LR in TDDFT calculation. It only worked when I removed the &PBE_HOLE_T_C_LR section.

Frederick Stein

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Jun 29, 2022, 7:30:03 AM6/29/22

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Hi,

CP2K does not implement second derivatives of the PBE_HOLE_T_C_LR functional. If you really need it, you may use numerical 2nd derivatives instead by setting 2ND_DERIV_ANALYTICAL to .FALSE. (see https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC.html#list_2ND_DERIV_ANALYTICAL).