[CP2K-user] [CP2K:18447] GAPW TDDFPT forces

eva.r.j....@gmail.com eva.r.j.vandaele at gmail.com
Wed Feb 15 09:53:32 UTC 2023


Is it possible to obtain excited state forces with TDDFT using GAPW in cp2k 
v2023.1? All attempts gave the following error:

*** WARNING in qs_tddfpt2_forces.F:798 :: Real space electron count of ***
 *** excitation density is non-zero.                                    ***

 Measured electron count is                                   

 *** WARNING in qs_rho0_ggrid.F:373 :: Forces and External Density ***

Please find the corresponding input file attached.

Best regards,

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