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

[Jürg Hutter]

Hi

Unfortunately, GAPW TDDFT forces only work for a very limited number of settings.

best regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of eva.r.j.... at gmail.com <eva.r.j.vandaele at gmail.com>
Sent: Wednesday, February 15, 2023 10:53 AM
To: cp2k
Subject: [CP2K:18447] GAPW TDDFPT forces

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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