&control calculation = 'relax', / &system ibrav = 1, celldm(1) = 12.0, nat = 3, ntyp = 2, nbnd = 4, ecutwfc = 80, ecutfock=160, input_dft = 'B3LYP' exxdiv_treatment = 'gygi-baldereschi' x_gamma_extrapolation = .TRUE. / &electrons / &ions / ATOMIC_SPECIES O 16.0d0 O.blyp-mt.UPF H 1.00d0 H.blyp-vbc.UPF ATOMIC_POSITIONS (bohr) O 0.0099 0.0099 0.0000 H 1.8325 -0.2243 -0.0001 H -0.2243 1.8325 0.0002 K_POINTS gamma