diff --git a/Modules/input_parameters.f90 b/Modules/input_parameters.f90 index 510bb171a..ab0a115f0 100644 --- a/Modules/input_parameters.f90 +++ b/Modules/input_parameters.f90 @@ -447,6 +447,8 @@ MODULE input_parameters CHARACTER(LEN=80) :: U_projection_type = 'atomic' ! ONLY PWSCF + LOGICAL :: la2F = .FALSE. + ! #if defined (EXX) INTEGER :: nqx1 = 1, nqx2 = 1, nqx3=1 ! ONLY PWSCF @@ -521,7 +523,6 @@ MODULE input_parameters ! The three components of the magnetic field are given in Ry. ! Only B_field(3) can be used if nspin=2. ! - CHARACTER(LEN=80) :: sic = 'none' ! sic = 'none' | 'sic_mac' ! 'none' no SIC @@ -540,16 +541,14 @@ MODULE input_parameters ! while neld== number of el with spin down ! define the unpaired el with spin up - - NAMELIST / system / ibrav, celldm, a, b, c, cosab, cosac, cosbc, nat,& ntyp, nbnd, nelec, ecutwfc, ecutrho, nr1, nr2, nr3, nr1s, nr2s, & nr3s, nr1b, nr2b, nr3b, nosym, starting_magnetization, & occupations, degauss, nelup, neldw, nspin, ecfixed, & qcutz, q2sigma, xc_type, lda_plus_U, Hubbard_U, Hubbard_alpha, & edir, emaxpos, eopreg, eamp, smearing, starting_ns_eigenvalue, & - U_projection_type, & - input_dft, & + U_projection_type, & + input_dft, la2F, & #if defined (EXX) nqx1, nqx2, nqx3, & #endif @@ -1400,8 +1399,6 @@ MODULE input_parameters ! 'crystal' k points mesh is given in stdin in scaled units ! 'tpiba' k points mesh is given in stdin in units of ( 2 PI / alat ) ! 'gamma' only gamma point is used ( default in CPMD simulation ) - - ! ! NEWNFI ! diff --git a/Modules/read_namelists.f90 b/Modules/read_namelists.f90 index 63b953d30..7fe50cb86 100644 --- a/Modules/read_namelists.f90 +++ b/Modules/read_namelists.f90 @@ -176,6 +176,9 @@ MODULE read_namelists_module eopreg = 0.1D0 eamp = 1.0D-3 ! + ! ... postprocessing of DOS & phonons & el-ph + la2F = .FALSE. + ! ! ... non collinear program variables ! lspinorb = .FALSE. @@ -684,6 +687,7 @@ MODULE read_namelists_module CALL mp_bcast( emaxpos, ionode_id ) CALL mp_bcast( eopreg, ionode_id ) CALL mp_bcast( eamp, ionode_id ) + CALL mp_bcast( la2F, ionode_id ) ! ! ... non collinear broadcast ! @@ -1181,6 +1185,8 @@ MODULE read_namelists_module & ' starting_magnetization is not used in CP ', -1) IF( lda_plus_U ) & CALL infomsg( sub_name ,' lda_plus_U is not used in CP ', -1) + IF( la2F ) & + CALL infomsg( sub_name ,' la2F is not used in CP ', -1) IF( ANY(Hubbard_U /= 0.D0) ) & CALL infomsg( sub_name ,' Hubbard_U is not used in CP ', -1) IF( ANY(Hubbard_alpha /= 0.D0) ) &