[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
Dear,
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
-0.1604116472E-06
*******************************************************************************
*** WARNING in qs_rho0_ggrid.F:373 :: Forces and External Density ***
Please find the corresponding input file attached.
Best regards,
Eva
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