diff --git a/source/KKRnano/source/NonCollinearMagnetism_mod.F90 b/source/KKRnano/source/NonCollinearMagnetism_mod.F90 index 07329ec08fb1fb1c3c1db0e12fedba68034a5630..b227d1344c14e824b5d2dfd14820ff3acebf20f2 100644 --- a/source/KKRnano/source/NonCollinearMagnetism_mod.F90 +++ b/source/KKRnano/source/NonCollinearMagnetism_mod.F90 @@ -866,8 +866,7 @@ deallocate(rhotemp) deallocate(rhonewtemp) ! calculate new THETA and PHI for non-colinear !IF (.NOT.test('FIXMOM ')) THEN -if (angle_fixed == 0 .or. & ! angle not fixed - angle_fixed == 4 .or. angle_fixed == 5 ) then ! use constraining fiels without fixing here +if (angle_fixed == 0) then ! angle not fixed rho2ns_temp(1,1)=rho2int(1) rho2ns_temp(2,2)=rho2int(2) rho2ns_temp(1,2)=rho2int(3) @@ -974,8 +973,7 @@ DO lm1=0,lmaxd1 END DO ! UPDATE ANGLES -if (angle_fixed == 0 .or. & ! angle not fixed - angle_fixed == 4 .or. angle_fixed == 5 ) then ! use constraining fiels without fixing here +if (angle_fixed == 0) then phi = phinew theta = thetanew endif diff --git a/source/KKRnano/source/bfield/torque.f90 b/source/KKRnano/source/bfield/torque.f90 index 5cb0cd20b11a9e8c0fcf7a6efe553166ea5ad18b..0e8ea2183cd73be8808a304d44fca9ab9eb02978 100644 --- a/source/KKRnano/source/bfield/torque.f90 +++ b/source/KKRnano/source/bfield/torque.f90 @@ -160,9 +160,9 @@ contains ! Scf-cycle for constraint fields, based either on torque or on fields alone if (lbfield_constr .and. itscf0 <= iteration .and. iteration <= itscf1) then - if (constr_mode == 3 .or. constr_mode == 5) then + if (constr_mode == 3) then bfield%bfield_constr(:) = bfield%bfield_constr(:) - torque(:) / mag_mom_len - else if (constr_mode == 2 .or. constr_mode == 4) then + else if (constr_mode == 2) then old_b_constr = bfield%bfield_constr(:) bfield%bfield_constr(:) = old_b_constr - dot_product(old_b_constr,dir)*dir - & (mag_mom_dir - dot_product(mag_mom_dir,dir)*dir)*constraint_bfields_mixing_parameter