[CP2K-user] [CP2K:17237] "derivative bigger than 2 not implemented" in TDDFT calculations

[李文珂]

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.


在2021年11月3日星期三 UTC+8 17:48:39<jgh> 写道：

> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie E-mail: hut... at chem.uzh.ch 
> Universität Zürich 
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "李文珂" <13545... at 163.com>
> Sent by: cp... at googlegroups.com
> Date: 11/03/2021 04:08AM
> Subject: [CP2K:16165] "derivative bigger than 2 not implemented" in TDDFT 
> calculations
>
> 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 
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>
>
> [attachment "TDDFPT-test.sh" removed by Jürg Hutter/at/UZH]
>

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