[CP2K-user] [CP2K:18484] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE

'Janson Shi' via cp2k cp2k at googlegroups.com
Fri Feb 24 09:23:24 UTC 2023


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
[image: 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.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/001788a6-33ec-4d45-baa9-088b13f0c05an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/faab0789/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: N3-COF_scf_PBE0_HSE-RESTART.wfn
Type: application/octet-stream
Size: 1055028 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/faab0789/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TDDFT_N3-COF_scf_PBE_vdw.out
Type: application/octet-stream
Size: 21793 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/faab0789/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: N3-COF.cif
Type: chemical/x-cif
Size: 4903 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/faab0789/attachment-0001.cif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TDDFT_N3-COF_scf_PBE_vdw.inp
Type: chemical/x-gamess-input
Size: 13977 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/faab0789/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1677230258487.jpg
Type: image/png
Size: 9620 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230224/faab0789/attachment-0001.png>


More information about the CP2K-user mailing list