Dear Jun Liu Please read the $ yourQE/examples/EXX_example/README file Giuseppe
Giuseppe Mattioli ISM-CNR Italy Quoting Jun Liu <jun.physics at gmail.com>: > Dear All, > > I downloaded the latest QE and found that "exact exchange (HF) and hybrid > functionals (PBE0, B3LYP, HSE)" can be done. But in the code "setup.f90" > there are several lines of code saying: > > #if ! defined (EXX) > IF ( dft_is_hybrid() ) CALL errore( 'setup ', & > 'HYBRID XC not implemented in PWscf', 1 ) > #else > IF ( dft_is_hybrid() ) THEN > IF (.NOT. lscf) CALL errore( 'setup ', & > 'HYBRID XC not allowed in non-scf calculations', 1 > ) > IF ( okvan .OR. okpaw ) CALL errore( 'setup ', & > 'HYBRID XC not implemented for USPP or PAW', 1 ) > END IF > #endif > > I then am confused. It seems that if exx_fraction is set nonzero, then > setup will complain "HYBRID XC not implemented in PWscf" > > Thanks for clarification. > > -- > Sincerely, > Jun >