[CP2K-user] [CP2K:18485] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE

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

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
[1677230258487.jpg]

--
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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/001788a6-33ec-4d45-baa9-088b13f0c05an%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/001788a6-33ec-4d45-baa9-088b13f0c05an%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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/GV0P278MB037068726B4F42ACEE1BE633D3A89%40GV0P278MB0370.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/857cebdd/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1677230258487.jpg
Type: image/png
Size: 9620 bytes
Desc: 1677230258487.jpg
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/857cebdd/attachment-0001.png>