[CP2K-user] [CP2K:17247] "derivative bigger than 2 not implemented" in TDDFT calculations

['Frederick Stein' via cp2k]

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).

Best,
Frederick


13545... at 163.com schrieb am Dienstag, 28. Juni 2022 um 10:59:02 UTC+2:

> 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 
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group. 
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+uns... at googlegroups.com. 
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/58dbefa4-3544-49a7-a04b-5433ea41d5cdn%40googlegroups.com. 
>>
>>
>>
>> [attachment "TDDFPT-test.sh" removed by Jürg Hutter/at/UZH] 
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f88b4885-765c-43ee-b852-9abbe9a32b3en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220629/8cc659e3/attachment-0001.htm>