diff --git a/src/readHmnR.f90 b/src/readHmnR.f90 index 5d9d8b0..7a13b34 100644 --- a/src/readHmnR.f90 +++ b/src/readHmnR.f90 @@ -194,17 +194,9 @@ subroutine readNormalHmnR() !> Hz= Zeeman_energy_in_eV*(Bx*sx+By*sy+Bz*sz)/2d0 !> sx, sy, sz are Pauli matrices. if (Add_Zeeman_Field) then - if (abs(Zeeman_energy_in_eV) After considering the Zeeman field, we already extended the spin space to spin-full. SOC = 1 - endif ! Add_Zeeman_Field call get_stacking_direction_and_pos(add_electric_field, pos) @@ -1194,7 +1186,7 @@ subroutine add_zeeman_normal_hr() ir0= ir endif enddo - if (ir0==0) stop 'something wrong with irvec in subroutine add_zeeman_sparse_hr' + if (ir0==0) stop 'something wrong with irvec in subroutine add_zeeman_normal_hr' if (abs(Zeeman_energy_in_eV) in atomic unit @@ -1202,6 +1194,11 @@ subroutine add_zeeman_normal_hr() else Zeeman_energy_in_au= Zeeman_energy_in_eV*eV2Hartree endif + if (cpuid==0)then + write(stdout, '(1x, a, 1f16.6, a)')" >>> Zeeman_energy_in_au used in WT: ", Zeeman_energy_in_au, ' Hartree' + write(stdout, '(1x, a, 1f16.6, a)')" >>> Zeeman_energy_in_eV used in WT: ", Zeeman_energy_in_au/eV2Hartree, ' eV' + write(stdout, '(1x, a, 3f16.3, a)')" >>> Bdirection: ", Bdirection + endif if (SOC==0) then !> We need to extend the spin up to the spin down part @@ -1224,10 +1221,10 @@ subroutine add_zeeman_normal_hr() else do n=1, nwann_nsoc HmnR(n, n, ir0) = HmnR(n, n, ir0)+ Zeeman_energy_in_au/2d0*Bdirection(3) - HmnR(n+nwann_nsoc, n+nwann_nsoc, ir0)= HmnR(n, n, ir0)- Zeeman_energy_in_au/2d0*Bdirection(3) - HmnR(n , n+nwann_nsoc, ir0)= Zeeman_energy_in_au/2d0*Bdirection(1) & + HmnR(n+nwann_nsoc, n+nwann_nsoc, ir0)= HmnR(n+nwann_nsoc, n+nwann_nsoc, ir0)- Zeeman_energy_in_au/2d0*Bdirection(3) + HmnR(n , n+nwann_nsoc, ir0)= HmnR(n , n+nwann_nsoc, ir0)+ Zeeman_energy_in_au/2d0*Bdirection(1) & - zi*Zeeman_energy_in_au/2d0*Bdirection(2) - HmnR(n+nwann_nsoc, n , ir0)= Zeeman_energy_in_au/2d0*Bdirection(1) & + HmnR(n+nwann_nsoc, n , ir0)= HmnR(n+nwann_nsoc, n , ir0)+ Zeeman_energy_in_au/2d0*Bdirection(1) & + zi*Zeeman_energy_in_au/2d0*Bdirection(2) enddo endif ! SOC