I'm trying to calculate the dielectric tensor (tasks 1, 120, 121, 320) in RPA and tddft using for the exchange correlation kernel GGA - PBE (xctype and fxctype: 20) with additional U,J contributions (dft+u). I had the expectation this should lead to the adiabatic GGA . Unfortunatly, I get everytime the following error, whether I use GGA+U or only GGA.
Error(genvfxc): fxctype not defined : 20 0 0
Is it simply not possible to use GGA? Do I have to use another kernel (ALDA, Bootstrap, etc.) or could the dft+u lead to general issues for the LR-TDDFT of which I'm not aware of? Do I miss there something else?
Thank you very much for your help in advance!
Best,
Mike
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Dear all,
I'm trying to calculate the dielectric tensor (tasks 1, 120, 121, 320) in RPA and tddft using for the exchange correlation kernel GGA - PBE (xctype and fxctype: 20) with additional U,J contributions (dft+u). I had the expectation this should lead to the adiabatic GGA . Unfortunatly, I get everytime the following error, whether I use GGA+U or only GGA.
Error(genvfxc): fxctype not defined : 20 0 0
Is it simply not possible to use GGA? Do I have to use another kernel (ALDA, Bootstrap, etc.) or could the dft+u lead to general issues for the LR-TDDFT of which I'm not aware of? Do I miss there something else?
Thank you very much for your help in advance!
Best,
Mike